 
 
 
  9  9  0  0  0  0  0  0  0  0999 V2000
   27.2003  -20.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2003  -22.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9788  -19.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4024  -19.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9788  -22.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7766  -20.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6110  -20.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7766  -22.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4024  -18.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
  6  8  1  0     0  0
  4  9  2  0     0  0
M  END
 
 
 
  2  1  0  0  0  0  0  0  0  0999 V2000
   22.6887  -15.7618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5513  -16.5782    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
M  END

  Marvin  12050614312D          

  7  6  0  0  0  0            999 V2000
   -2.6293    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.2812    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9148   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -0.2812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3438   -0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <ChEBI ID>
CHEBI:11805

> <ChEBI Name>
3-hydroxy-2-isobutyrate

> <Star>
3

> <SMILES>
CC(CO)C([O-])=O

> <InChIKey>
DBXBTMSZEOQQDU-UHFFFAOYSA-M

> <InChI>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1

> <Formulae>
C4H7O3

> <Charge>
-1

> <Mass>
103.09658

> <IUPAC Names>
3-hydroxy-2-methylpropanoate

> <Synonyms>
3-Hydroxy-2-methylpropanoate
3-Hydroxyisobutyrate
3-hydroxy-2-methylpropanoate
3-hydroxy-2-methylpropionate

> <IntEnz Database Links>
EC 1.1.1.31
EC 3.1.2.4

> <KEGG COMPOUND Database Links>
C01188

> <PubChem Database Links>
17425505

> <Reactome Database Links>
R-HSA-508473
R-HSA-70881
R-HSA-70885

> <Rhea Database Links>
RHEA:17681
RHEA:20888

> <SABIO-RK Database Links>
2065
3159

> <UniProt Database Links>
A2VDC2
A4FUF0
F4I907
O33730
O34948
O34969
O74802
P0A9V8
P0A9V9
P0ABQ2
P0ABQ3
P28811
P28817
P29266
P31937
P32185
P44979
P63936
P77161
P86199
P9WNY2
P9WNY3
P9WNY4
P9WNY5
Q0QLF5
Q175F8
Q1PEY5
Q28FR6
Q29NG1
Q2HJ73
Q2HJD7
Q46888
Q49A26
Q54CX6
Q55702
Q55GS6
Q562D5
Q58EB4
Q5R5E7
Q5R7T2
Q5RKH0
Q5RKN4
Q5XIE6
Q5ZJ60
Q5ZLS7
Q6NMB0
Q6NVY1
Q7Q161
Q8QZS1
Q8T079
Q922P9
Q949M8
Q99L13
Q9C991
Q9L7S0
Q9LKJ1
Q9LSV0
Q9SUC0
Q9SZE1
Q9V8M5
Q9XTI0

> <Last Modified>
22 Oct 2014

$$$$

  Marvin  02060712082D          

 33 36  0  0  1  0            999 V2000
   -2.1733   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1733   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6718   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4565   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.6494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6718    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -1.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -2.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -1.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.8118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0279    0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.4968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3144    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.4968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4565    2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  1  0  0  0
 23 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 17  1  6  0  0  0
  8 20  1  0  0  0  0
  7 20  1  0  0  0  0
 23 20  1  0  0  0  0
 25 23  1  0  0  0  0
  5  7  1  0  0  0  0
  7 16  1  1  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 32 14  1  0  0  0  0
 14 18  1  6  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  6 25  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 19  1  1  0  0  0
 20 21  1  6  0  0  0
 32 22  1  6  0  0  0
 23 24  1  1  0  0  0
 30 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:1296

> <ChEBI Name>
20-hydroxycholesterol

> <Star>
3

> <Definition>
An  oxysterol that is cholesterol substituted by a hydroxy group at position 20.

> <Secondary ChEBI ID>
CHEBI:43170

> <InChI>
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <InChIKey>
MCKLJFJEQRYRQT-APGJSSKUSA-N

> <SMILES>
[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)C

> <Formulae>
C27H46O2

> <Charge>
0

> <Mass>
402.65294

> <IUPAC Names>
cholest-5-ene-3beta,20-diol

> <Synonyms>
(20S)-20-Hydroxycholesterol
20-Hydroxycholesterol
20alpha-Hydroxycholesterol

> <CAS Registry Numbers>
516-72-3

> <KEGG COMPOUND Database Links>
C05500

> <LIPID MAPS instance Database Links>
LMST01010201

> <Patent Database Links>
WO2007098281

> <PubChem Database Links>
22396033

> <PubMed Citation Links>
1270422

> <Last Modified>
27 Jan 2016

$$$$



 17 18  0  0  0  0  0  0  0  0  1 V2000
    9.3784   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -6.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -4.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4812   -7.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4812   -4.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -6.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -6.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -8.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -4.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8093   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9428   -6.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9428   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8093   -8.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1068   -7.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 11  8  2  0  0  0  0
 10  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:15372

> <ChEBI Name>
5,6,7,8-tetrahydrobiopterin

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:12074
CHEBI:43063
CHEBI:9480
CHEBI:15219
CHEBI:26902

> <InChIKey>
FNKQXYHWGSIFBK-UHFFFAOYSA-N

> <SMILES>
CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1

> <InChI>
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)

> <Formulae>
C9H15N5O3

> <Charge>
0

> <Mass>
241.24730

> <IUPAC Names>
2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one

> <Synonyms>
(1R,2S)-(2-Amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-1,2-propandiol
2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-5,6,7,8-Tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone
2-amino-6-(1,2-dihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one
5,6,7,8-Erythro-tetrahydrobiopterin
5,6,7,8-Tetra-H-biopterin
5,6,7,8-Tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone
5,6,7,8-tetrahydrobiopterin
BH4
L-Erythro-2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinon
Tetra-H-biopterin
Tetra-hydro-biopterin

> <Beilstein Registry Numbers>
544742

> <CAS Registry Numbers>
17528-72-2

> <BioModels Database Links>
BIOMD0000000602

> <DrugBank Database Links>
DB00360

> <IntEnz Database Links>
EC 1.14.13.165
EC 1.14.13.39
EC 1.14.16.1
EC 1.14.16.2
EC 1.14.16.3
EC 1.14.16.4
EC 1.14.16.5
EC 1.14.16.6
EC 1.14.16.7
EC 1.5.1.33
EC 1.5.1.34

> <PubChem Database Links>
8143160

> <Reactome Database Links>
R-HSA-1474146
R-HSA-1475414
R-HSA-1497784
R-HSA-1497794
R-HSA-1497796
R-HSA-1497810
R-HSA-1497824
R-HSA-1497855
R-HSA-1497866
R-HSA-1497883
R-HSA-202111
R-HSA-202127
R-HSA-202132
R-HSA-203613
R-HSA-203625
R-HSA-203680
R-HSA-209823
R-HSA-209828
R-HSA-5649483
R-HSA-5696119
R-HSA-71118
R-HSA-71130

> <Rhea Database Links>
RHEA:16709
RHEA:18201
RHEA:19509
RHEA:20273
RHEA:21168
RHEA:21716
RHEA:24738
RHEA:30787
RHEA:32247
RHEA:32251
RHEA:36255
RHEA:41532

> <SABIO-RK Database Links>
1882
1884
1900
1901
7156
7757
8496
8593
969

> <PubMed Citation Links>
11168813
11416883
11486900
11573638
12891653
12971421
14500751
16033258
16165391
17726257
3536512
3888618
3939528
6139056
7869898
932231
9667588

> <UniProt Database Links>
A0JPQ8
A8X3V8
B0BML7
B1B557
O02058
O02718
O13774
O17446
O19114
O19132
O34453
O35425
O35465
O42091
O46660
O54705
O61309
O61608
O62699
O73930
O77737
P00374
P00439
P04176
P04177
P07101
P09417
P09810
P0A004
P0A092
P0A093
P0A094
P0A6T5
P0C8L6
P10415
P10417
P11348
P11982
P16331
P17276
P17289
P17290
P17532
P17752
P18297
P18459
P22288
P24529
P27213
P29473
P29474
P29475
P29476
P29477
P30047
P30793
P30967
P35228
P35270
P41957
P41958
P42556
P43334
P43335
P48611
P49950
P50141
P51596
P51597
P51598
P51599
P51600
P51601
P53563
P59017
P61457
P61458
P61459
P64209
P64210
P70080
P70313
P70345
P70552
P79209
P79290
P80081
P90925
P90986
P97270
P99025
Q00709
Q01782
Q03393
Q05915
Q06518
Q07816
Q07817
Q0EAB8
Q14318
Q17QK8
Q1RMX3
Q1ZXI0
Q26240
Q27571
Q27995
Q28314
Q28969
Q29498
Q2HZ26
Q2KIH7
Q32L41
Q3B7U9
Q3T0Z7
Q3ZBD3
Q45T69
Q54GP3
Q54RY8
Q54XS1
Q5HEK7
Q5M8F9
Q5R7K1
Q5REZ5
Q62600
Q62630
Q64105
Q64373
Q66GP9
Q6DC66
Q6G818
Q6GFE2
Q6GM84
Q6NVA8
Q6NYE4
Q6PBT6
Q6R755
Q6YPG5
Q6ZNB7
Q76IQ3
Q792S6
Q7T381
Q7ZY31
Q86A17
Q885L1
Q88EH2
Q8BS35
Q8BVI4
Q8CGU9
Q8CGV2
Q8IWU9
Q8KES3
Q8MJ30
Q8R536
Q8T8C0
Q8XU39
Q90703
Q90W95
Q91901
Q91UZ4
Q92037
Q92091
Q92142
Q92843
Q98D72
Q9A7V7
Q9BXK5
Q9CZL5
Q9DG45
Q9H0N5
Q9H6Z9
Q9I8I2
Q9I9M2
Q9JJV8
Q9KLB8
Q9R1Z7
Q9RR97
Q9TUX8
Q9UMX3
Q9Z0J4

> <Last Modified>
23 Oct 2015

$$$$

  Marvin  02030822342D          

  2  1  0  0  0  0            999 V2000
   -0.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2   1   2
M  SMT   1 O2
M  END
> <ChEBI ID>
CHEBI:15379

> <ChEBI Name>
dioxygen

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:44742
CHEBI:7860
CHEBI:10745
CHEBI:13416
CHEBI:23833
CHEBI:25366
CHEBI:29097
CHEBI:30491

> <SMILES>
O=O

> <InChI>
InChI=1S/O2/c1-2

> <InChIKey>
MYMOFIZGZYHOMD-UHFFFAOYSA-N

> <Formulae>
O2

> <Charge>
0

> <Mass>
31.99880

> <IUPAC Names>
dioxygen

> <Synonyms>
Dioxygen
Disauerstoff
E 948
E-948
E948
Molecular oxygen
O2
Oxygen molecule
[OO]
dioxygene
oxidanone

> <CAS Registry Numbers>
7782-44-7

> <Gmelin Registry Numbers>
485

> <BioModels Database Links>
BIOMD0000000017
BIOMD0000000046
BIOMD0000000090
BIOMD0000000143
BIOMD0000000199
BIOMD0000000232
BIOMD0000000248
BIOMD0000000281
BIOMD0000000282
BIOMD0000000300
BIOMD0000000383
BIOMD0000000384
BIOMD0000000385
BIOMD0000000386
BIOMD0000000387
BIOMD0000000392
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497
BIOMD0000000510
BIOMD0000000511
BIOMD0000000513
BIOMD0000000514
BIOMD0000000515
BIOMD0000000516
BIOMD0000000570
BIOMD0000000575
BIOMD0000000602

> <IntEnz Database Links>
EC 1.1.3.10
EC 1.1.3.11
EC 1.1.3.12
EC 1.1.3.13
EC 1.1.3.14
EC 1.1.3.15
EC 1.1.3.16
EC 1.1.3.17
EC 1.1.3.18
EC 1.1.3.19
EC 1.1.3.20
EC 1.1.3.21
EC 1.1.3.23
EC 1.1.3.27
EC 1.1.3.28
EC 1.1.3.29
EC 1.1.3.3
EC 1.1.3.37
EC 1.1.3.38
EC 1.1.3.39
EC 1.1.3.4
EC 1.1.3.40
EC 1.1.3.41
EC 1.1.3.42
EC 1.1.3.43
EC 1.1.3.44
EC 1.1.3.45
EC 1.1.3.46
EC 1.1.3.47
EC 1.1.3.48
EC 1.1.3.5
EC 1.1.3.6
EC 1.1.3.8
EC 1.1.3.9
EC 1.10.3.1
EC 1.10.3.10
EC 1.10.3.11
EC 1.10.3.12
EC 1.10.3.13
EC 1.10.3.14
EC 1.10.3.15
EC 1.10.3.2
EC 1.10.3.3
EC 1.10.3.4
EC 1.10.3.5
EC 1.10.3.6
EC 1.10.3.9
EC 1.11.1.21
EC 1.11.1.6
EC 1.13.11.1
EC 1.13.11.10
EC 1.13.11.11
EC 1.13.11.12
EC 1.13.11.13
EC 1.13.11.14
EC 1.13.11.15
EC 1.13.11.16
EC 1.13.11.17
EC 1.13.11.18
EC 1.13.11.19
EC 1.13.11.2
EC 1.13.11.20
EC 1.13.11.22
EC 1.13.11.23
EC 1.13.11.24
EC 1.13.11.25
EC 1.13.11.27
EC 1.13.11.28
EC 1.13.11.29
EC 1.13.11.3
EC 1.13.11.30
EC 1.13.11.31
EC 1.13.11.33
EC 1.13.11.34
EC 1.13.11.35
EC 1.13.11.36
EC 1.13.11.37
EC 1.13.11.38
EC 1.13.11.39
EC 1.13.11.4
EC 1.13.11.40
EC 1.13.11.41
EC 1.13.11.43
EC 1.13.11.44
EC 1.13.11.45
EC 1.13.11.46
EC 1.13.11.47
EC 1.13.11.48
EC 1.13.11.49
EC 1.13.11.5
EC 1.13.11.50
EC 1.13.11.51
EC 1.13.11.52
EC 1.13.11.53
EC 1.13.11.54
EC 1.13.11.55
EC 1.13.11.56
EC 1.13.11.57
EC 1.13.11.58
EC 1.13.11.59
EC 1.13.11.6
EC 1.13.11.60
EC 1.13.11.61
EC 1.13.11.62
EC 1.13.11.63
EC 1.13.11.64
EC 1.13.11.65
EC 1.13.11.66
EC 1.13.11.67
EC 1.13.11.68
EC 1.13.11.69
EC 1.13.11.70
EC 1.13.11.71
EC 1.13.11.72
EC 1.13.11.73
EC 1.13.11.74
EC 1.13.11.75
EC 1.13.11.76
EC 1.13.11.77
EC 1.13.11.78
EC 1.13.11.79
EC 1.13.11.8
EC 1.13.11.80
EC 1.13.11.81
EC 1.13.11.82
EC 1.13.11.9
EC 1.13.11.n1
EC 1.13.11.n2
EC 1.13.12.1
EC 1.13.12.12
EC 1.13.12.13
EC 1.13.12.14
EC 1.13.12.15
EC 1.13.12.16
EC 1.13.12.17
EC 1.13.12.18
EC 1.13.12.19
EC 1.13.12.2
EC 1.13.12.20
EC 1.13.12.21
EC 1.13.12.22
EC 1.13.12.3
EC 1.13.12.4
EC 1.13.12.5
EC 1.13.12.6
EC 1.13.12.7
EC 1.13.12.8
EC 1.13.12.9
EC 1.13.99.1
EC 1.13.99.3
EC 1.14.11.1
EC 1.14.11.10
EC 1.14.11.11
EC 1.14.11.12
EC 1.14.11.13
EC 1.14.11.14
EC 1.14.11.15
EC 1.14.11.16
EC 1.14.11.17
EC 1.14.11.18
EC 1.14.11.19
EC 1.14.11.2
EC 1.14.11.20
EC 1.14.11.21
EC 1.14.11.22
EC 1.14.11.23
EC 1.14.11.24
EC 1.14.11.25
EC 1.14.11.26
EC 1.14.11.27
EC 1.14.11.28
EC 1.14.11.29
EC 1.14.11.3
EC 1.14.11.31
EC 1.14.11.32
EC 1.14.11.33
EC 1.14.11.34
EC 1.14.11.35
EC 1.14.11.36
EC 1.14.11.37
EC 1.14.11.38
EC 1.14.11.39
EC 1.14.11.40
EC 1.14.11.41
EC 1.14.11.42
EC 1.14.11.43
EC 1.14.11.44
EC 1.14.11.45
EC 1.14.11.46
EC 1.14.11.47
EC 1.14.11.48
EC 1.14.11.49
EC 1.14.11.6
EC 1.14.11.7
EC 1.14.11.8
EC 1.14.11.9
EC 1.14.11.n1
EC 1.14.11.n3
EC 1.14.12.1
EC 1.14.12.10
EC 1.14.12.11
EC 1.14.12.12
EC 1.14.12.13
EC 1.14.12.14
EC 1.14.12.15
EC 1.14.12.16
EC 1.14.12.17
EC 1.14.12.18
EC 1.14.12.19
EC 1.14.12.22
EC 1.14.12.23
EC 1.14.12.24
EC 1.14.12.3
EC 1.14.12.4
EC 1.14.12.5
EC 1.14.12.7
EC 1.14.12.8
EC 1.14.12.9
EC 1.14.13.1
EC 1.14.13.10
EC 1.14.13.100
EC 1.14.13.101
EC 1.14.13.102
EC 1.14.13.103
EC 1.14.13.104
EC 1.14.13.105
EC 1.14.13.106
EC 1.14.13.107
EC 1.14.13.108
EC 1.14.13.109
EC 1.14.13.11
EC 1.14.13.110
EC 1.14.13.111
EC 1.14.13.112
EC 1.14.13.113
EC 1.14.13.114
EC 1.14.13.115
EC 1.14.13.116
EC 1.14.13.117
EC 1.14.13.118
EC 1.14.13.119
EC 1.14.13.12
EC 1.14.13.120
EC 1.14.13.121
EC 1.14.13.122
EC 1.14.13.123
EC 1.14.13.124
EC 1.14.13.125
EC 1.14.13.127
EC 1.14.13.128
EC 1.14.13.129
EC 1.14.13.13
EC 1.14.13.130
EC 1.14.13.131
EC 1.14.13.133
EC 1.14.13.134
EC 1.14.13.135
EC 1.14.13.136
EC 1.14.13.137
EC 1.14.13.138
EC 1.14.13.139
EC 1.14.13.14
EC 1.14.13.140
EC 1.14.13.141
EC 1.14.13.142
EC 1.14.13.143
EC 1.14.13.144
EC 1.14.13.145
EC 1.14.13.146
EC 1.14.13.147
EC 1.14.13.148
EC 1.14.13.149
EC 1.14.13.150
EC 1.14.13.151
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EC 1.14.13.154
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EC 1.14.13.156
EC 1.14.13.157
EC 1.14.13.158
EC 1.14.13.16
EC 1.14.13.160
EC 1.14.13.161
EC 1.14.13.162
EC 1.14.13.163
EC 1.14.13.164
EC 1.14.13.165
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EC 1.14.13.167
EC 1.14.13.168
EC 1.14.13.170
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EC 1.14.13.172
EC 1.14.13.173
EC 1.14.13.174
EC 1.14.13.175
EC 1.14.13.176
EC 1.14.13.177
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EC 1.14.13.18
EC 1.14.13.180
EC 1.14.13.181
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EC 1.14.13.183
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EC 1.14.13.195
EC 1.14.13.196
EC 1.14.13.197
EC 1.14.13.198
EC 1.14.13.199
EC 1.14.13.2
EC 1.14.13.20
EC 1.14.13.200
EC 1.14.13.201
EC 1.14.13.202
EC 1.14.13.203
EC 1.14.13.204
EC 1.14.13.205
EC 1.14.13.206
EC 1.14.13.207
EC 1.14.13.208
EC 1.14.13.209
EC 1.14.13.210
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EC 1.14.13.213
EC 1.14.13.214
EC 1.14.13.215
EC 1.14.13.216
EC 1.14.13.22
EC 1.14.13.23
EC 1.14.13.24
EC 1.14.13.25
EC 1.14.13.26
EC 1.14.13.27
EC 1.14.13.28
EC 1.14.13.29
EC 1.14.13.3
EC 1.14.13.30
EC 1.14.13.31
EC 1.14.13.32
EC 1.14.13.33
EC 1.14.13.34
EC 1.14.13.35
EC 1.14.13.36
EC 1.14.13.37
EC 1.14.13.38
EC 1.14.13.39
EC 1.14.13.4
EC 1.14.13.40
EC 1.14.13.41
EC 1.14.13.42
EC 1.14.13.43
EC 1.14.13.44
EC 1.14.13.46
EC 1.14.13.47
EC 1.14.13.48
EC 1.14.13.49
EC 1.14.13.5
EC 1.14.13.50
EC 1.14.13.51
EC 1.14.13.52
EC 1.14.13.53
EC 1.14.13.54
EC 1.14.13.55
EC 1.14.13.56
EC 1.14.13.57
EC 1.14.13.58
EC 1.14.13.59
EC 1.14.13.6
EC 1.14.13.60
EC 1.14.13.61
EC 1.14.13.62
EC 1.14.13.63
EC 1.14.13.64
EC 1.14.13.66
EC 1.14.13.67
EC 1.14.13.68
EC 1.14.13.69
EC 1.14.13.7
EC 1.14.13.70
EC 1.14.13.71
EC 1.14.13.72
EC 1.14.13.73
EC 1.14.13.74
EC 1.14.13.75
EC 1.14.13.76
EC 1.14.13.77
EC 1.14.13.78
EC 1.14.13.79
EC 1.14.13.8
EC 1.14.13.80
EC 1.14.13.81
EC 1.14.13.82
EC 1.14.13.83
EC 1.14.13.84
EC 1.14.13.85
EC 1.14.13.86
EC 1.14.13.87
EC 1.14.13.9
EC 1.14.13.90
EC 1.14.13.91
EC 1.14.13.92
EC 1.14.13.93
EC 1.14.13.94
EC 1.14.13.96
EC 1.14.13.97
EC 1.14.13.n3
EC 1.14.13.n4
EC 1.14.13.n5
EC 1.14.13.n6
EC 1.14.13.n7
EC 1.14.13.n8
EC 1.14.13.n9
EC 1.14.14.10
EC 1.14.14.11
EC 1.14.14.12
EC 1.14.14.14
EC 1.14.14.15
EC 1.14.14.17
EC 1.14.14.18
EC 1.14.14.21
EC 1.14.14.22
EC 1.14.14.23
EC 1.14.14.24
EC 1.14.14.25
EC 1.14.14.26
EC 1.14.14.3
EC 1.14.14.6
EC 1.14.14.7
EC 1.14.14.8
EC 1.14.14.9
EC 1.14.14.n1
EC 1.14.15.11
EC 1.14.15.13
EC 1.14.15.15
EC 1.14.15.16
EC 1.14.15.17
EC 1.14.15.2
EC 1.14.15.3
EC 1.14.15.5
EC 1.14.15.6
EC 1.14.15.7
EC 1.14.15.8
EC 1.14.15.9
EC 1.14.16.1
EC 1.14.16.2
EC 1.14.16.3
EC 1.14.16.4
EC 1.14.16.5
EC 1.14.16.6
EC 1.14.16.7
EC 1.14.17.1
EC 1.14.17.3
EC 1.14.17.4
EC 1.14.18.1
EC 1.14.18.2
EC 1.14.18.3
EC 1.14.18.4
EC 1.14.18.5
EC 1.14.18.6
EC 1.14.18.7
EC 1.14.18.8
EC 1.14.19.1
EC 1.14.19.10
EC 1.14.19.11
EC 1.14.19.12
EC 1.14.19.13
EC 1.14.19.14
EC 1.14.19.15
EC 1.14.19.16
EC 1.14.19.17
EC 1.14.19.18
EC 1.14.19.19
EC 1.14.19.2
EC 1.14.19.20
EC 1.14.19.21
EC 1.14.19.22
EC 1.14.19.23
EC 1.14.19.24
EC 1.14.19.25
EC 1.14.19.26
EC 1.14.19.27
EC 1.14.19.28
EC 1.14.19.29
EC 1.14.19.3
EC 1.14.19.30
EC 1.14.19.31
EC 1.14.19.32
EC 1.14.19.33
EC 1.14.19.34
EC 1.14.19.35
EC 1.14.19.36
EC 1.14.19.37
EC 1.14.19.38
EC 1.14.19.39
EC 1.14.19.4
EC 1.14.19.40
EC 1.14.19.41
EC 1.14.19.42
EC 1.14.19.43
EC 1.14.19.44
EC 1.14.19.45
EC 1.14.19.46
EC 1.14.19.47
EC 1.14.19.5
EC 1.14.19.6
EC 1.14.19.8
EC 1.14.19.9
EC 1.14.19.n4
EC 1.14.19.n5
EC 1.14.20.1
EC 1.14.20.2
EC 1.14.20.3
EC 1.14.21.1
EC 1.14.21.10
EC 1.14.21.2
EC 1.14.21.3
EC 1.14.21.4
EC 1.14.21.5
EC 1.14.21.7
EC 1.14.21.8
EC 1.14.21.9
EC 1.14.99.1
EC 1.14.99.11
EC 1.14.99.12
EC 1.14.99.14
EC 1.14.99.15
EC 1.14.99.19
EC 1.14.99.2
EC 1.14.99.20
EC 1.14.99.21
EC 1.14.99.22
EC 1.14.99.23
EC 1.14.99.24
EC 1.14.99.26
EC 1.14.99.27
EC 1.14.99.28
EC 1.14.99.30
EC 1.14.99.32
EC 1.14.99.35
EC 1.14.99.37
EC 1.14.99.38
EC 1.14.99.39
EC 1.14.99.4
EC 1.14.99.40
EC 1.14.99.41
EC 1.14.99.42
EC 1.14.99.43
EC 1.14.99.44
EC 1.14.99.45
EC 1.14.99.46
EC 1.14.99.47
EC 1.14.99.48
EC 1.14.99.49
EC 1.14.99.50
EC 1.14.99.51
EC 1.14.99.52
EC 1.14.99.7
EC 1.14.99.n1
EC 1.14.99.n2
EC 1.14.99.n3
EC 1.14.99.n4
EC 1.14.99.n5
EC 1.15.1.1
EC 1.16.3.1
EC 1.16.3.2
EC 1.17.3.1
EC 1.17.3.2
EC 1.17.3.3
EC 1.2.3.1
EC 1.2.3.11
EC 1.2.3.13
EC 1.2.3.14
EC 1.2.3.3
EC 1.2.3.4
EC 1.2.3.5
EC 1.2.3.6
EC 1.2.3.7
EC 1.2.3.8
EC 1.2.3.9
EC 1.21.3.1
EC 1.21.3.2
EC 1.21.3.3
EC 1.21.3.4
EC 1.21.3.5
EC 1.21.3.6
EC 1.21.3.7
EC 1.21.3.8
EC 1.3.1.n2
EC 1.3.3.1
EC 1.3.3.10
EC 1.3.3.11
EC 1.3.3.12
EC 1.3.3.13
EC 1.3.3.14
EC 1.3.3.3
EC 1.3.3.4
EC 1.3.3.5
EC 1.3.3.6
EC 1.3.3.7
EC 1.3.3.8
EC 1.3.3.9
EC 1.3.7.10
EC 1.4.3.1
EC 1.4.3.10
EC 1.4.3.11
EC 1.4.3.12
EC 1.4.3.14
EC 1.4.3.15
EC 1.4.3.16
EC 1.4.3.19
EC 1.4.3.2
EC 1.4.3.20
EC 1.4.3.21
EC 1.4.3.22
EC 1.4.3.23
EC 1.4.3.24
EC 1.4.3.3
EC 1.4.3.4
EC 1.4.3.5
EC 1.4.3.6
EC 1.4.3.7
EC 1.4.3.8
EC 1.5.3.1
EC 1.5.3.10
EC 1.5.3.11
EC 1.5.3.12
EC 1.5.3.13
EC 1.5.3.14
EC 1.5.3.15
EC 1.5.3.16
EC 1.5.3.17
EC 1.5.3.18
EC 1.5.3.19
EC 1.5.3.2
EC 1.5.3.20
EC 1.5.3.21
EC 1.5.3.22
EC 1.5.3.4
EC 1.5.3.5
EC 1.5.3.6
EC 1.5.3.7
EC 1.6.3.1
EC 1.6.3.2
EC 1.6.3.3
EC 1.6.3.4
EC 1.6.3.5
EC 1.7.3.2
EC 1.7.3.3
EC 1.7.3.4
EC 1.7.3.5
EC 1.7.3.6
EC 1.8.3.1
EC 1.8.3.2
EC 1.8.3.3
EC 1.8.3.4
EC 1.8.3.6
EC 1.9.3.1
EC 2.7.7.21
EC 2.7.7.25
EC 4.1.1.90
EC 4.1.99.5

> <KEGG DRUG Database Links>
D00003

> <MolBase Database Links>
750

> <Patent Database Links>
US2005008575
WO2005009963
WO2005087755

> <PubChem Database Links>
8145133

> <Reactome Database Links>
R-HSA-112118
R-HSA-112120
R-HSA-112121
R-HSA-112123
R-HSA-112124
R-HSA-112125
R-HSA-1222376
R-HSA-1222462
R-HSA-1222469
R-HSA-1222704
R-HSA-1222723
R-HSA-1234164
R-HSA-1234165
R-HSA-1234166
R-HSA-1234173
R-HSA-1234177
R-HSA-1234179
R-HSA-1234181
R-HSA-1236967
R-HSA-1237119
R-HSA-1237325
R-HSA-1247668
R-HSA-139970
R-HSA-140355
R-HSA-141186
R-HSA-141200
R-HSA-141202
R-HSA-141341
R-HSA-141348
R-HSA-141351
R-HSA-143468
R-HSA-1497810
R-HSA-1562603
R-HSA-1562604
R-HSA-1562626
R-HSA-156526
R-HSA-159752
R-HSA-159761
R-HSA-159795
R-HSA-159803
R-HSA-159819
R-HSA-159826
R-HSA-1614544
R-HSA-1614605
R-HSA-1614645
R-HSA-163214
R-HSA-163810
R-HSA-163820
R-HSA-1650808
R-HSA-189398
R-HSA-189421
R-HSA-189423
R-HSA-191299
R-HSA-191972
R-HSA-191983
R-HSA-191999
R-HSA-192051
R-HSA-192054
R-HSA-192061
R-HSA-192065
R-HSA-192123
R-HSA-192157
R-HSA-192178
R-HSA-192335
R-HSA-193054
R-HSA-193060
R-HSA-193065
R-HSA-193068
R-HSA-193070
R-HSA-193072
R-HSA-193099
R-HSA-193101
R-HSA-193143
R-HSA-193369
R-HSA-193393
R-HSA-193460
R-HSA-193709
R-HSA-193713
R-HSA-193719
R-HSA-193737
R-HSA-193780
R-HSA-193787
R-HSA-193792
R-HSA-193845
R-HSA-193964
R-HSA-193965
R-HSA-193981
R-HSA-193995
R-HSA-193997
R-HSA-194017
R-HSA-194641
R-HSA-194669
R-HSA-194678
R-HSA-195664
R-HSA-1980233
R-HSA-1981104
R-HSA-198563
R-HSA-2002466
R-HSA-202127
R-HSA-2046084
R-HSA-2046089
R-HSA-2046092
R-HSA-2046096
R-HSA-2046097
R-HSA-2046099
R-HSA-204662
R-HSA-2066787
R-HSA-209765
R-HSA-209823
R-HSA-209828
R-HSA-209845
R-HSA-209868
R-HSA-209891
R-HSA-211873
R-HSA-211874
R-HSA-211881
R-HSA-211882
R-HSA-211904
R-HSA-211910
R-HSA-211919
R-HSA-211923
R-HSA-211924
R-HSA-211929
R-HSA-211948
R-HSA-211950
R-HSA-211951
R-HSA-211959
R-HSA-211960
R-HSA-211962
R-HSA-211966
R-HSA-211968
R-HSA-211983
R-HSA-211988
R-HSA-211991
R-HSA-212004
R-HSA-212005
R-HSA-212007
R-HSA-213175
R-HSA-215526
R-HSA-2160492
R-HSA-2161745
R-HSA-2161792
R-HSA-2161794
R-HSA-2161795
R-HSA-2161814
R-HSA-2161890
R-HSA-2161899
R-HSA-2161940
R-HSA-2161950
R-HSA-2161951
R-HSA-2161964
R-HSA-2161979
R-HSA-2162002
R-HSA-2162187
R-HSA-2162191
R-HSA-2162194
R-HSA-2168883
R-HSA-2168885
R-HSA-2168889
R-HSA-217255
R-HSA-217258
R-HSA-2172678
R-HSA-2230938
R-HSA-2309787
R-HSA-2395340
R-HSA-265296
R-HSA-3204311
R-HSA-3299680
R-HSA-3299682
R-HSA-3299691
R-HSA-3341294
R-HSA-374909
R-HSA-3777112
R-HSA-379382
R-HSA-379395
R-HSA-389639
R-HSA-389821
R-HSA-389842
R-HSA-389862
R-HSA-389889
R-HSA-389891
R-HSA-390256
R-HSA-390276
R-HSA-390302
R-HSA-418436
R-HSA-428259
R-HSA-428260
R-HSA-4722133
R-HSA-4724279
R-HSA-4724284
R-HSA-4754176
R-HSA-4754181
R-HSA-4754187
R-HSA-5164399
R-HSA-5218841
R-HSA-5220952
R-HSA-5220990
R-HSA-5221014
R-HSA-5340214
R-HSA-5340226
R-HSA-5362525
R-HSA-5423117
R-HSA-5423647
R-HSA-5423664
R-HSA-5423672
R-HSA-5423678
R-HSA-5580269
R-HSA-5580292
R-HSA-5600598
R-HSA-5601843
R-HSA-5601849
R-HSA-5601976
R-HSA-5602004
R-HSA-5602050
R-HSA-5602063
R-HSA-5602147
R-HSA-5602170
R-HSA-5602186
R-HSA-5602242
R-HSA-5602272
R-HSA-5602295
R-HSA-5602885
R-HSA-5602966
R-HSA-5603108
R-HSA-5605147
R-HSA-5621402
R-HSA-5625797
R-HSA-5625848
R-HSA-5625870
R-HSA-5649483
R-HSA-5661114
R-HSA-5661115
R-HSA-5661116
R-HSA-5661120
R-HSA-5661121
R-HSA-5661122
R-HSA-5661124
R-HSA-5661125
R-HSA-5662692
R-HSA-5668629
R-HSA-5668718
R-HSA-5668731
R-HSA-5690565
R-HSA-5693681
R-HSA-5693761
R-HSA-5696119
R-HSA-5696131
R-HSA-5696146
R-HSA-5696183
R-HSA-6783455
R-HSA-6783880
R-HSA-6785244
R-HSA-6785245
R-HSA-71118
R-HSA-71163
R-HSA-71164
R-HSA-71188
R-HSA-71200
R-HSA-71218
R-HSA-71241
R-HSA-71261
R-HSA-74247
R-HSA-74258
R-HSA-76031
R-HSA-76354
R-HSA-76373
R-HSA-76386
R-HSA-76397
R-HSA-76416
R-HSA-76426
R-HSA-76453
R-HSA-76456
R-HSA-76466
R-HSA-76472
R-HSA-76475
R-HSA-888614
R-HSA-917891
R-HSA-917933
R-HSA-965019
R-HSA-965079
R-HSA-975635

> <Rhea Database Links>
RHEA:10012
RHEA:10028
RHEA:10036
RHEA:10084
RHEA:10104
RHEA:10124
RHEA:10156
RHEA:10312
RHEA:10316
RHEA:10404
RHEA:10428
RHEA:10448
RHEA:10452
RHEA:10504
RHEA:10512
RHEA:10528
RHEA:10548
RHEA:10552
RHEA:10608
RHEA:10648
RHEA:10692
RHEA:10712
RHEA:10732
RHEA:10764
RHEA:10768
RHEA:10784
RHEA:10796
RHEA:10836
RHEA:10860
RHEA:10864
RHEA:10920
RHEA:10928
RHEA:10956
RHEA:10976
RHEA:11004
RHEA:11052
RHEA:11056
RHEA:11072
RHEA:11076
RHEA:11124
RHEA:11148
RHEA:11152
RHEA:11212
RHEA:11260
RHEA:11264
RHEA:11276
RHEA:11288
RHEA:11292
RHEA:11360
RHEA:11368
RHEA:11420
RHEA:11428
RHEA:11436
RHEA:11440
RHEA:11452
RHEA:11472
RHEA:11480
RHEA:11508
RHEA:11532
RHEA:11536
RHEA:11648
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RHEA:11776
RHEA:11792
RHEA:11796
RHEA:11812
RHEA:11872
RHEA:11880
RHEA:11968
RHEA:11972
RHEA:11976
RHEA:11984
RHEA:11992
RHEA:11996
RHEA:12200
RHEA:12204
RHEA:12264
RHEA:12312
RHEA:12352
RHEA:12384
RHEA:12388
RHEA:12472
RHEA:12496
RHEA:12512
RHEA:12568
RHEA:12629
RHEA:12633
RHEA:12677
RHEA:12773
RHEA:12777
RHEA:12797
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RHEA:13045
RHEA:13061
RHEA:13225
RHEA:13229
RHEA:13313
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RHEA:13641
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RHEA:13781
RHEA:13813
RHEA:13937
RHEA:13957
RHEA:14021
RHEA:14049
RHEA:14133
RHEA:14161
RHEA:14181
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RHEA:14193
RHEA:14237
RHEA:14373
RHEA:14409
RHEA:14413
RHEA:14437
RHEA:14509
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RHEA:14681
RHEA:14689
RHEA:14749
RHEA:14765
RHEA:14837
RHEA:14897
RHEA:14917
RHEA:14937
RHEA:14941
RHEA:14953
RHEA:14957
RHEA:14985
RHEA:15005
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RHEA:15149
RHEA:15157
RHEA:15161
RHEA:15165
RHEA:15241
RHEA:15261
RHEA:15321
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RHEA:15817
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RHEA:15909
RHEA:15993
RHEA:15997
RHEA:16033
RHEA:16065
RHEA:16093
RHEA:16133
RHEA:16145
RHEA:16153
RHEA:16165
RHEA:16189
RHEA:16265
RHEA:16277
RHEA:16329
RHEA:16385
RHEA:16389
RHEA:16513
RHEA:16541
RHEA:16621
RHEA:16649
RHEA:16681
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RHEA:17713
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RHEA:17945
RHEA:17949
RHEA:17953
RHEA:18033
RHEA:18057
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RHEA:18201
RHEA:18205
RHEA:18237
RHEA:18257
RHEA:18273
RHEA:18369
RHEA:18401
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RHEA:18465
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RHEA:18513
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RHEA:18573
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RHEA:18613
RHEA:18621
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RHEA:18729
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RHEA:18921
RHEA:18929
RHEA:18945
RHEA:18949
RHEA:18957
RHEA:18973
RHEA:18993
RHEA:19001
RHEA:19005
RHEA:19025
RHEA:19041
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RHEA:19137
RHEA:19161
RHEA:19173
RHEA:19241
RHEA:19281
RHEA:19325
RHEA:19341
RHEA:19425
RHEA:19441
RHEA:19445
RHEA:19457
RHEA:19465
RHEA:19469
RHEA:19473
RHEA:19477
RHEA:19557
RHEA:19561
RHEA:19601
RHEA:19673
RHEA:19677
RHEA:19721
RHEA:19785
RHEA:19829
RHEA:19885
RHEA:19897
RHEA:19901
RHEA:19957
RHEA:19969
RHEA:20021
RHEA:20065
RHEA:20149
RHEA:20169
RHEA:20173
RHEA:20265
RHEA:20273
RHEA:20309
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RHEA:20980
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RHEA:21236
RHEA:21280
RHEA:21304
RHEA:21328
RHEA:21340
RHEA:21352
RHEA:21368
RHEA:21376
RHEA:21404
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RHEA:21452
RHEA:21456
RHEA:21572
RHEA:21628
RHEA:21632
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RHEA:21680
RHEA:21716
RHEA:21764
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RHEA:21812
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RHEA:21912
RHEA:21940
RHEA:22080
RHEA:22136
RHEA:22176
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RHEA:22216
RHEA:22272
RHEA:22308
RHEA:22372
RHEA:22392
RHEA:22428
RHEA:22464
RHEA:22520
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RHEA:22616
RHEA:22620
RHEA:22644
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RHEA:22692
RHEA:22696
RHEA:22700
RHEA:22716
RHEA:22756
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RHEA:22780
RHEA:22808
RHEA:22844
RHEA:22872
RHEA:22904
RHEA:22916
RHEA:22952
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RHEA:23036
RHEA:23180
RHEA:23200
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RHEA:23328
RHEA:23400
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RHEA:24092
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RHEA:24220
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RHEA:24324
RHEA:24416
RHEA:24468
RHEA:24504
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RHEA:24600
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RHEA:24992
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RHEA:25864
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RHEA:25876
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RHEA:25908
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RHEA:25996
RHEA:26023
RHEA:26027
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RHEA:26035
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RHEA:26089
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RHEA:26205
RHEA:26217
RHEA:26221
RHEA:26233
RHEA:26249
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RHEA:26393
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RHEA:27302
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RHEA:27314
RHEA:27321
RHEA:27325
RHEA:27329
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RHEA:27341
RHEA:27345
RHEA:27413
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RHEA:27481
RHEA:27522
RHEA:27546
RHEA:27662
RHEA:27790
RHEA:27838
RHEA:27842
RHEA:27846
RHEA:27922
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RHEA:28006
RHEA:28146
RHEA:28186
RHEA:28210
RHEA:28226
RHEA:28230
RHEA:28238
RHEA:28242
RHEA:28414
RHEA:28422
RHEA:28602
RHEA:28606
RHEA:28618
RHEA:28623
RHEA:28627
RHEA:28651
RHEA:28767
RHEA:28775
RHEA:28927
RHEA:29171
RHEA:29175
RHEA:29179
RHEA:29183
RHEA:29307
RHEA:29311
RHEA:29403
RHEA:29407
RHEA:29599
RHEA:29715
RHEA:29727
RHEA:29735
RHEA:30035
RHEA:30039
RHEA:30083
RHEA:30231
RHEA:30243
RHEA:30247
RHEA:30251
RHEA:30255
RHEA:30259
RHEA:30291
RHEA:30299
RHEA:30303
RHEA:30307
RHEA:30311
RHEA:30315
RHEA:30319
RHEA:30323
RHEA:30327
RHEA:30331
RHEA:30351
RHEA:30355
RHEA:30359
RHEA:30395
RHEA:30399
RHEA:30415
RHEA:30447
RHEA:30479
RHEA:30483
RHEA:30491
RHEA:30495
RHEA:30591
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RHEA:30651
RHEA:30775
RHEA:30787
RHEA:30895
RHEA:30991
RHEA:30995
RHEA:31019
RHEA:31107
RHEA:31127
RHEA:31271
RHEA:31355
RHEA:31359
RHEA:31519
RHEA:31523
RHEA:31531
RHEA:31535
RHEA:31567
RHEA:31571
RHEA:31587
RHEA:31599
RHEA:31679
RHEA:31687
RHEA:31691
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RHEA:31703
RHEA:31707
RHEA:31711
RHEA:31715
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RHEA:31959
RHEA:31963
RHEA:31967
RHEA:31971
RHEA:31975
RHEA:31979
RHEA:31983
RHEA:32115
RHEA:32127
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RHEA:32755
RHEA:32887
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RHEA:33263
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RHEA:33463
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RHEA:33603
RHEA:33659
RHEA:33663
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RHEA:34791
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RHEA:35739
RHEA:35743
RHEA:35759
RHEA:35763
RHEA:35831
RHEA:35955
RHEA:35959
RHEA:35963
RHEA:35967
RHEA:35975
RHEA:36043
RHEA:36075
RHEA:36255
RHEA:36267
RHEA:36271
RHEA:36275
RHEA:36279
RHEA:36283
RHEA:36287
RHEA:36291
RHEA:36343
RHEA:36359
RHEA:36603
RHEA:36607
RHEA:36611
RHEA:36631
RHEA:36831
RHEA:36863
RHEA:36867
RHEA:36879
RHEA:36883
RHEA:36887
RHEA:36891
RHEA:36895
RHEA:36931
RHEA:36935
RHEA:36939
RHEA:36951
RHEA:36955
RHEA:36999
RHEA:37023
RHEA:37039
RHEA:37363
RHEA:37423
RHEA:37447
RHEA:37543
RHEA:37583
RHEA:37599
RHEA:37791
RHEA:37795
RHEA:37799
RHEA:37815
RHEA:37823
RHEA:37827
RHEA:37831
RHEA:37835
RHEA:37847
RHEA:37851
RHEA:37871
RHEA:37899
RHEA:37907
RHEA:37919
RHEA:37923
RHEA:37971
RHEA:38039
RHEA:38043
RHEA:38047
RHEA:38179
RHEA:38183
RHEA:38187
RHEA:38191
RHEA:38195
RHEA:38199
RHEA:38203
RHEA:38207
RHEA:38551
RHEA:38559
RHEA:38579
RHEA:38675
RHEA:38855
RHEA:38947
RHEA:38959
RHEA:38971
RHEA:38987
RHEA:39023
RHEA:39043
RHEA:39047
RHEA:39055
RHEA:39059
RHEA:39071
RHEA:39087
RHEA:39119
RHEA:39135
RHEA:39295
RHEA:39567
RHEA:39571
RHEA:39655
RHEA:39671
RHEA:39711
RHEA:39715
RHEA:39719
RHEA:39731
RHEA:39735
RHEA:39739
RHEA:39751
RHEA:39755
RHEA:39759
RHEA:39763
RHEA:39767
RHEA:39771
RHEA:39775
RHEA:39779
RHEA:39783
RHEA:39787
RHEA:39791
RHEA:39811
RHEA:39815
RHEA:39819
RHEA:39823
RHEA:39827
RHEA:39831
RHEA:39887
RHEA:40079
RHEA:40083
RHEA:40123
RHEA:40127
RHEA:40155
RHEA:40167
RHEA:40171
RHEA:40175
RHEA:40179
RHEA:40183
RHEA:40199
RHEA:40203
RHEA:40271
RHEA:40275
RHEA:40299
RHEA:40311
RHEA:40315
RHEA:40319
RHEA:40395
RHEA:40399
RHEA:40423
RHEA:40459
RHEA:40471
RHEA:40527
RHEA:40531
RHEA:40535
RHEA:40539
RHEA:40543
RHEA:40547
RHEA:40555
RHEA:40559
RHEA:40563
RHEA:40567
RHEA:40747
RHEA:40931
RHEA:40963
RHEA:41227
RHEA:41247
RHEA:41311
RHEA:41315
RHEA:41324
RHEA:41328
RHEA:41332
RHEA:41336
RHEA:41340
RHEA:41344
RHEA:41420
RHEA:41424
RHEA:41440
RHEA:41444
RHEA:41448
RHEA:41452
RHEA:41464
RHEA:41468
RHEA:41472
RHEA:41504
RHEA:41508
RHEA:41512
RHEA:41516
RHEA:41520
RHEA:41532
RHEA:41556
RHEA:41560
RHEA:41724
RHEA:41728
RHEA:41756
RHEA:41964
RHEA:42032
RHEA:42160
RHEA:42164
RHEA:42172
RHEA:42176
RHEA:42180
RHEA:42192
RHEA:42196
RHEA:42280
RHEA:42284
RHEA:42344
RHEA:42368
RHEA:42420
RHEA:42460
RHEA:42464
RHEA:42472
RHEA:42476
RHEA:42492
RHEA:42568
RHEA:42596
RHEA:42672
RHEA:42676
RHEA:42680
RHEA:42704
RHEA:42820
RHEA:42824
RHEA:42828
RHEA:43068
RHEA:43072
RHEA:43076
RHEA:43080
RHEA:43104
RHEA:43116
RHEA:43120
RHEA:43468
RHEA:43472
RHEA:43476
RHEA:43480
RHEA:43504
RHEA:43512
RHEA:43520
RHEA:43592
RHEA:43596
RHEA:43724
RHEA:43728
RHEA:43836
RHEA:43840
RHEA:43844
RHEA:43896
RHEA:43912
RHEA:43916
RHEA:43920
RHEA:43940
RHEA:43944
RHEA:43948
RHEA:43952
RHEA:43956
RHEA:43980
RHEA:43984
RHEA:43988
RHEA:43992
RHEA:44000
RHEA:44368
RHEA:44372
RHEA:44632
RHEA:44772
RHEA:45024
RHEA:45044
RHEA:45056
RHEA:45072
RHEA:45076
RHEA:45084
RHEA:45096
RHEA:45108
RHEA:45112
RHEA:45140
RHEA:45236
RHEA:45288
RHEA:45332
RHEA:45464
RHEA:45700
RHEA:45740
RHEA:45792
RHEA:45800
RHEA:45960
RHEA:45968
RHEA:45972
RHEA:45976
RHEA:45980
RHEA:45984
RHEA:45988
RHEA:46056
RHEA:46060
RHEA:46064
RHEA:46088
RHEA:46092
RHEA:46100
RHEA:46104
RHEA:46108
RHEA:46120
RHEA:46124
RHEA:46128
RHEA:46132
RHEA:46136
RHEA:46140
RHEA:46144
RHEA:46192
RHEA:46196
RHEA:46200
RHEA:46204
RHEA:46232
RHEA:46236
RHEA:46240
RHEA:46244
RHEA:46248
RHEA:46252
RHEA:46256
RHEA:46260
RHEA:46264
RHEA:46268
RHEA:46272
RHEA:46280
RHEA:46284
RHEA:46288
RHEA:46296
RHEA:46300
RHEA:46304
RHEA:46308
RHEA:46332
RHEA:46356
RHEA:46360
RHEA:46364
RHEA:46368
RHEA:46372
RHEA:46376
RHEA:46380
RHEA:46384
RHEA:46388
RHEA:46392
RHEA:46396
RHEA:46400
RHEA:46404
RHEA:46408
RHEA:46412
RHEA:46416
RHEA:46420
RHEA:46424
RHEA:46428
RHEA:46432
RHEA:46436
RHEA:46440
RHEA:46444
RHEA:46460
RHEA:46464
RHEA:46472
RHEA:46476
RHEA:46480
RHEA:46500
RHEA:46508
RHEA:46512
RHEA:46520
RHEA:46524
RHEA:46528
RHEA:46532
RHEA:46536
RHEA:46540
RHEA:46544
RHEA:46548
RHEA:46552
RHEA:46556
RHEA:46560
RHEA:46568
RHEA:46572
RHEA:46576
RHEA:46580
RHEA:46584
RHEA:46588
RHEA:46592
RHEA:46596
RHEA:46616
RHEA:46728
RHEA:46752
RHEA:46756
RHEA:46760
RHEA:46764
RHEA:46768
RHEA:46772
RHEA:46776
RHEA:46780
RHEA:46784
RHEA:46788
RHEA:46792
RHEA:46796
RHEA:46816
RHEA:46820
RHEA:46824
RHEA:46836
RHEA:46840
RHEA:46844
RHEA:46888
RHEA:46976
RHEA:46988
RHEA:47056
RHEA:47060
RHEA:47064
RHEA:47068
RHEA:47140
RHEA:47144
RHEA:47204
RHEA:47208
RHEA:47212
RHEA:47216
RHEA:47220
RHEA:47224
RHEA:47252
RHEA:47256
RHEA:47260
RHEA:47276
RHEA:47280
RHEA:47284
RHEA:47288
RHEA:47292
RHEA:47308
RHEA:47312
RHEA:47332
RHEA:47344
RHEA:47376
RHEA:47380
RHEA:47616
RHEA:47620
RHEA:47700
RHEA:47704
RHEA:47804
RHEA:47808
RHEA:47812
RHEA:47816
RHEA:47820
RHEA:47996
RHEA:48000
RHEA:48008
RHEA:48012
RHEA:48016
RHEA:48080
RHEA:48140
RHEA:48160
RHEA:48312
RHEA:48400
RHEA:48568
RHEA:48572
RHEA:48576
RHEA:48624
RHEA:48648
RHEA:48652
RHEA:48656
RHEA:48660
RHEA:48664
RHEA:48668
RHEA:48672
RHEA:48704
RHEA:48736
RHEA:48744
RHEA:48752
RHEA:48776
RHEA:48796
RHEA:48804
RHEA:48808
RHEA:48812
RHEA:48816
RHEA:48832
RHEA:48836
RHEA:48840
RHEA:48844
RHEA:48848
RHEA:48852
RHEA:48860
RHEA:48936
RHEA:48984
RHEA:48988
RHEA:48992
RHEA:49000
RHEA:49004
RHEA:49008
RHEA:49012
RHEA:49024
RHEA:49028
RHEA:49032
RHEA:49044
RHEA:49048
RHEA:49052
RHEA:49056
RHEA:49060
RHEA:49064
RHEA:49068
RHEA:49072
RHEA:49076
RHEA:49080
RHEA:49084
RHEA:49116
RHEA:49120
RHEA:49124
RHEA:49136
RHEA:49160
RHEA:49192
RHEA:49196
RHEA:49204
RHEA:49208
RHEA:49212
RHEA:49268
RHEA:49272
RHEA:49376
RHEA:49380
RHEA:49384
RHEA:49392
RHEA:49396

> <SABIO-RK Database Links>
10002
10008
1001
10011
10018
10021
10026
10043
10049
10059
10060
10061
10070
10076
10077
10085
10086
10091
10177
10276
10277
10278
10280
10284
10287
10289
10290
10293
10295
10300
10303
10307
10322
10323
10324
1033
10351
10387
10471
10480
10483
10484
10485
10486
10488
10492
10493
10504
10531
1057
1059
1060
10626
10652
10675
1069
10694
10720
10731
10887
1092
1093
10933
10937
1094
10944
10945
10946
10947
10948
10949
10975
10976
11159
11268
11332
11335
11336
11337
11338
11339
11340
11362
11363
11374
11375
1144
11501
11502
11503
1159
1160
11613
11614
11615
11616
11651
11652
11653
11654
11655
11656
11657
11658
11659
11660
11661
11662
11663
11664
11665
11666
11667
11694
11766
11799
11800
11801
11802
1186
11885
11887
11888
11889
11890
11891
11892
11893
11894
11895
11896
11897
11898
11899
11900
11901
11902
11903
11904
11905
11906
11907
12002
12030
12035
12063
12064
12105
12106
12113
12114
12139
12140
12141
1216
12198
12201
12202
12203
12204
12205
12206
12207
12208
12209
12210
12212
12213
12214
12215
12216
12217
12218
12219
12220
12221
12244
12245
12324
12326
12327
12328
12329
12330
12339
12383
12384
12385
12386
12387
12392
12394
12494
12495
12496
12654
12655
12691
12692
12693
12698
12699
12707
12727
12728
12774
12786
12787
12788
12789
12823
12824
12850
12868
12869
12870
12872
12873
12874
12875
12876
12877
12878
12910
12924
12956
12963
12964
13048
13049
13063
13083
13084
13090
13091
13092
13093
1311
13122
13149
13172
13173
13174
13175
13176
13202
13203
13204
13205
13206
13207
13208
13209
13210
13211
13212
13213
13283
13305
13321
13332
13333
13338
13350
13351
13352
13353
13354
13416
13417
13495
13538
13539
13540
13541
13542
13543
13544
13564
13565
1361
13675
13676
1374
13827
1383
13877
13878
13899
13904
1392
13992
13993
13994
13995
13996
13998
14013
14014
14015
14016
1421
1574
1640
167
1691
1717
1740
1811
1821
1884
1900
1901
192
1968
197
2088
2130
2135
2147
2170
2176
2182
2202
2223
2310
2326
2335
2337
2444
2446
2455
2469
2495
2518
2552
2561
2576
2595
2614
2735
2736
2739
2754
2768
2769
2782
2930
3048
3067
3120
3189
3256
334
3392
3408
3411
3497
3563
3602
3615
3637
3718
373
3815
3817
3851
4000
4038
4072
4092
4457
4458
4471
4514
4719
485
4908
4910
4925
4928
4942
5318
5319
5320
5321
5325
5370
5444
5450
5451
563
570
5737
5904
5905
5918
617
622
623
630
6315
635
6482
6485
6497
6498
6499
6505
6518
6519
6521
6522
6526
6535
6536
6538
6541
6545
6550
6593
6625
6627
6628
6634
6636
6637
665
6651
6654
6665
6676
6691
6709
6724
6725
6726
6727
6728
6737
6767
6768
6783
6892
6910
6926
6927
6929
6932
6939
6990
6991
6992
7036
7043
7055
7066
7067
7068
7072
7080
7082
7084
7085
7086
7093
7105
7106
7108
7142
7143
7144
7145
7146
7150
7154
7155
7156
7167
7168
7169
7181
7182
7183
7184
7222
7223
7224
7225
7228
7240
7255
7263
7294
7295
7296
7340
7341
7342
7343
7344
7345
7346
7347
7348
7349
7350
7351
7352
758
7588
7671
7672
7702
7725
7728
7730
7734
7735
774
7750
7751
7752
7753
7762
777
778
779
7802
7815
7887
7896
7927
7932
7933
7939
7945
795
7989
8002
8024
8029
8040
8042
8049
8050
8052
8053
8055
8057
8060
8067
8069
8076
8081
8086
8089
8112
8168
8170
8182
8187
827
828
833
8439
8453
8496
8593
8594
8668
8707
8733
887
8992
9046
907
9071
9073
9130
9183
9545
9552
9568
9572
9573
9576
9578
9589
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9654
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9658
9659
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9674
9675
9677
9678
9679
968
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9682
9683
9684
9685
969
9717
9718
9831
9832
9850
9867
9878
9880
9885
9904
9916
9927
9943
9948
9966
9968
9974
9975
9977
9979
9982
9988
9989
9992
9996
9998
9999

> <PubMed Citation Links>
10036348
10458334
10713010
10906528
1090895
11099687
12091281
12147646
12471082
12471084
12598492
12611573
12628892
12628893
12695252
12768124
12946829
1442597
1446842
15241774
15474135
15635604
15677487
15765131
15820462
15902792
15990736
15990737
16243980
16259656
16306052
16306053
16690641
16757831
16798186
16799386
16821755
16945553
16977326
16996009
17027622
17156225
17218587
17337663
17403851
17488158
18048895
18048896
18048899
18210929
1845919
18638417
1924583
19840863
2026022
2026027
2026028
2026029
2035771
2036843
208444
2203620
2403513
2553296
3276245
3307585
3315479
3905287
6115579
6254418
6414343
6419199
6986411
7039970
7648095
7710549
8037390
8085584
8141076
8160966
8328508
8451675
8451680
8596792
8625644
8635921
8637306
8782482
8795322
9037219
9463773
9715819
9753223
9917705

> <UniProt Database Links>
A0A315
A0A330
A0A8J8
A0ACX8
A0AEN2
A0AEZ3
A0AFT6
A0AFT8
A0AHG0
A0AI81
A0AI82
A0AIB4
A0AIN8
A0AIU3
A0AIW1
A0AIY7
A0AJ20
A0AJ83
A0AJS6
A0AJT8
A0AJZ0
A0AJZ6
A0AK06
A0AK73
A0AL74
A0ALE2
A0ALM4
A0ALU7
A0AMC5
A0AMD1
A0AMD2
A0B2F6
A0B2F7
A0B2Q6
A0B5E9
A0B5L3
A0B6S6
A0B7E1
A0B7U9
A0B879
A0B8B0
A0B8J6
A0B8Q8
A0B9A2
A0B9Q9
A0BD92
A0BLX0
A0BQL0
A0CUB5
A0DSB3
A0DTY1
A0JMA0
A0JNA3
A0JNI4
A0JPJ7
A0JR71
A0JR91
A0JSA1
A0JU87
A0JUP3
A0JUV5
A0JVK2
A0JWP8
A0JWX8
A0JWY8
A0JX18
A0JX31
A0JYI6
A0JZ09
A0JZC2
A0K2M2
A0K2X1
A0K459
A0K4M4
A0K4Q2
A0K4Z6
A0K5D2
A0K5J0
A0K5M9
A0K729
A0K7T8
A0K7U1
A0K866
A0K8E1
A0K9L5
A0K9T8
A0K9X1
A0K9Z1
A0KA02
A0KAA1
A0KAD1
A0KAS4
A0KBG2
A0KBG3
A0KBN1
A0KE38
A0KEJ1
A0KEM6
A0KEQ6
A0KEX7
A0KF11
A0KFV3
A0KGD2
A0KGG9
A0KGT8
A0KGY6
A0KHE3
A0KHG5
A0KI46
A0KI53
A0KIL8
A0KIT3
A0KIZ1
A0KJ41
A0KJM0
A0KJT2
A0KKK9
A0KL52
A0KMC8
A0KN65
A0KNH4
A0KNI2
A0KNR2
A0KP08
A0KQH4
A0KQI7
A0KQI8
A0KQR3
A0KQV3
A0KQY8
A0KQZ6
A0KR27
A0KR28
A0KR31
A0KR67
A0KRK4
A0KRY0
A0KSQ0
A0KSW7
A0KSX7
A0KU60
A0KU76
A0KU85
A0KUJ2
A0KVD3
A0KVP0
A0KVS0
A0KW11
A0KW50
A0KY01
A0KY83
A0KZ21
A0KZ94
A0KZQ7
A0L064
A0L0G4
A0L0R3
A0L153
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A2RD54
A2RDK1
A2RDV3
A2RE65
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A2RF47
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A2S924
A2S933
A2S9D4
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A2SAF0
A2SB74
A2SBD7
A2SC77
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B1MI19
B1MIV1
B1MPD4
B1MPE6
B1MTN8
B1MVZ4
B1MW69
B1MX30
B1MX70
B1MY28
B1MYF5
B1MYJ5
B1MZM8
B1N002
B1N079
B1N1A2
B1NF18
B1NF19
B1NF20
B1NWD0
B1NWE5
B1P123
B1V975
B1V9I5
B1VAC7
B1VAK6
B1VAX7
B1VDC4
B1VDP6
B1VDQ4
B1VDU4
B1VDV5
B1VEI4
B1VEQ2
B1VEX6
B1VFM5
B1VFZ9
B1VHT9
B1VII5
B1VIQ0
B1VKF9
B1VKH0
B1VMC3
B1VP80
B1VS15
B1VS68
B1VS88
B1VSK3
B1VUF9
B1VXM7
B1VYT2
B1VZR5
B1VZW7
B1VZY7
B1W0Z3
B1W2Y7
B1W310
B1W3Y6
B1W464
B1W4A5
B1W5Q9
B1WAX6
B1WAZ6
B1WC37
B1WC68
B1WPY4
B1WQ89
B1WR90
B1WRJ7
B1WSJ0
B1WTK3
B1WU13
B1WUM4
B1WW99
B1WX40
B1X0G3
B1X0U7
B1X3H4
B1X5S1
B1X658
B1X758
B1X7B1
B1X7I0
B1X7X4
B1X800
B1X860
B1X8P9
B1X8W8
B1X931
B1X953
B1X974
B1X9C5
B1X9D3
B1X9T5
B1X9W8
B1X9W9
B1XA43
B1XAA7
B1XAN8
B1XAZ2
B1XB14
B1XB26
B1XB82
B1XB92
B1XB97
B1XB98
B1XBA8
B1XBJ4
B1XBJ5
B1XBX6
B1XC52
B1XC80
B1XC95
B1XCN7
B1XCS2
B1XCV6
B1XD29
B1XDF5
B1XDK7
B1XDQ9
B1XDS8
B1XDY1
B1XE52
B1XEG2
B1XEL0
B1XEL4
B1XET7
B1XF03
B1XF88
B1XFN4
B1XFR1
B1XFV0
B1XIL5
B1XIP3
B1XIV9
B1XK45
B1XKC3
B1XLJ1
B1XLR4
B1XM11
B1XM24
B1XMC3
B1XN65
B1XNG1
B1XNQ1
B1XPT2
B1XQH8
B1XRS6
B1XSZ2
B1XTA7
B1XTC3
B1XTC5
B1XU70
B1XU85
B1XV77
B1XVF7
B1XVH8
B1XVP6
B1XW28
B1XWQ5
B1XX60
B1XXL6
B1XYE2
B1XYE7
B1XYF6
B1XYL2
B1XZ11
B1Y0F6
B1Y1L9
B1Y3C1
B1Y4K7
B1Y5W3
B1Y6D6
B1Y6I7
B1Y6R3
B1Y7F0
B1Y7I3
B1Y7L9
B1Y7V8
B1Y839
B1Y9N5
B1Y9Y4
B1Y9Y6
B1YAU2
B1YCN7
B1YD06
B1YD10
B1YD95
B1YEH3
B1YEJ3
B1YEQ1
B1YG36
B1YG93
B1YGA6
B1YGA7
B1YGA8
B1YGX1
B1YHD4
B1YHQ8
B1YHS1
B1YIA9
B1YIR7
B1YIX9
B1YJ39
B1YJD6
B1YJE9
B1YK97
B1YKW2
B1YKZ4
B1YLS1
B1YPR2
B1YPR3
B1YQJ5
B1YQK3
B1YR46
B1YS10
B1YSF6
B1YTE9
B1YTH4
B1YTZ1
B1YU52
B1YUJ2
B1YUT9
B1YUZ7
B1YV41
B1YVA7
B1YVE0
B1YVG1
B1YVH2
B1YWB2
B1YWD5
B1Z033
B1Z034
B1Z5M2
B1Z772
B1Z939
B1Z962
B1Z9R9
B1ZB15
B1ZB59
B1ZG98
B1ZGG1
B1ZGG9
B1ZGW7
B1ZGZ6
B1ZJM3
B1ZJN1
B1ZL59
B1ZQZ5
B1ZVM5
B1ZW80
B1ZYW1
B1ZZ32
B1ZZW8
B2A0B9
B2A2C4
B2A2K6
B2A2U4
B2A337
B2A3B2
B2A3H6
B2A3L9
B2A449
B2A470
B2A4B2
B2A4G2
B2A5K1
B2A6Y0
B2AAJ5
B2AGB6
B2AGB7
B2AH89
B2AR91
B2ASU5
B2AWF0
B2AWZ9
B2B0E2
B2CNY4
B2FI02
B2FJ68
B2FKK7
B2FKL2
B2FKL6
B2FKN7
B2FL61
B2FL68
B2FL98
B2FLM6
B2FND0
B2FNF9
B2FNK2
B2FNL3
B2FNQ6
B2FPI7
B2FPP3
B2FPX2
B2FQ89
B2FQ90
B2FQX2
B2FT48
B2FU10
B2FUM0
B2FUV7
B2G550
B2G582
B2G5A3
B2G5I8
B2G679
B2G6L9
B2G6M9
B2G7B1
B2G7F2
B2G7U6
B2G8U2
B2G8V7
B2G9D0
B2GAT4
B2GB92
B2GC11
B2GCN4
B2GCY7
B2GDT2
B2GDU8
B2GEF7
B2GEZ1
B2GF22
B2GGG9
B2GGU6
B2GHT4
B2GI63
B2GIN9
B2GIP6
B2GJ13
B2GJ15
B2GL12
B2GL48
B2GM31
B2HCV5
B2HDP8
B2HDU8
B2HE73
B2HFA4
B2HFV4
B2HFY1
B2HFZ1
B2HGW0
B2HH13
B2HIE6
B2HJ20
B2HJ22
B2HJP3
B2HM03
B2HMM1
B2HNT4
B2HP68
B2HP85
B2HPW4
B2HQV2
B2HSY2
B2HTF7
B2HTG5
B2HUT6
B2HUY9
B2HV28
B2HV79
B2HV80
B2HVN5
B2HVT0
B2HWU2
B2HYZ7
B2HZ61
B2HZC3
B2I0I3
B2I1H7
B2I1Q0
B2I336
B2I352
B2I3E2
B2I4Q1
B2I5X3
B2I5Z2
B2I618
B2I6S4
B2I721
B2I757
B2I7V5
B2I7V8
B2I8Q5
B2I8R0
B2I9H6
B2I9T5
B2I9X8
B2IA19
B2IA20
B2IAF0
B2IB12
B2IBH3
B2IBT9
B2ICH3
B2ICL8
B2ICM9
B2IE09
B2IGZ5
B2IHR5
B2II34
B2IJJ3
B2IJQ3
B2IK83
B2IKP4
B2ILR2
B2IM67
B2IMA2
B2INF0
B2INK5
B2IP53
B2IPH2
B2IPI0
B2IR81
B2IRK2
B2IS11
B2IS63
B2ISS4
B2ISU6
B2IT87
B2ITU1
B2IU79
B2IVD8
B2IVV1
B2IX27
B2J0A6
B2J1M1
B2J1M7
B2J2A2
B2J5L9
B2J5Q6
B2J6D0
B2J6U2
B2J8B7
B2JA49
B2JCX3
B2JD61
B2JD95
B2JDT0
B2JDV1
B2JDY5
B2JED1
B2JEJ7
B2JEQ7
B2JF12
B2JGI9
B2JHI7
B2JIU0
B2JIV3
B2JJX7
B2JJX8
B2JKL9
B2JML0
B2JN27
B2JQV7
B2JS88
B2JS89
B2JYP2
B2JYR8
B2JZ46
B2JZA3
B2JZC5
B2JZC6
B2JZF7
B2K198
B2K1Z3
B2K2K4
B2K2N1
B2K3W4
B2K487
B2K4G3
B2K4I1
B2K4L5
B2K533
B2K553
B2K578
B2K5B9
B2K5L3
B2K5V7
B2K632
B2K658
B2K6E6
B2K6T3
B2K6W6
B2K6Z6
B2K711
B2K7J2
B2K7J3
B2K868
B2K8H7
B2K8U4
B2K8U5
B2K962
B2K9M7
B2K9Q3
B2K9S8
B2K9X0
B2KC44
B2KEK1
B2KER5
B2KHZ4
B2KIE9
B2LMI8
B2RGP8
B2RGR2
B2RH69
B2RHC2
B2RHP0
B2RHS7
B2RIY8
B2RJ75
B2RKW6
B2RMB9
B2RMG0
B2RMI0
B2RQC6
B2RXM4
B2RZN8
B2RZV0
B2S007
B2S0U9
B2S125
B2S1P1
B2S1Z3
B2S216
B2S2T4
B2S3D0
B2S3E2
B2S3I6
B2S3N6
B2S4I3
B2S4U1
B2S513
B2S5I1
B2S5Z0
B2S658
B2S710
B2S746
B2S793
B2S7B5
B2S7N5
B2S7X3
B2S7X6
B2S953
B2S959
B2S978
B2S979
B2S9H8
B2S9Q7
B2SA42
B2SAG4
B2SDD4
B2SDI5
B2SDQ1
B2SDZ1
B2SE78
B2SEF6
B2SEJ7
B2SF32
B2SGC2
B2SGE5
B2SGG9
B2SGH6
B2SH45
B2SIT6
B2SJL9
B2SK75
B2SL02
B2SL06
B2SLB9
B2SM13
B2SM18
B2SM83
B2SMB3
B2SMD7
B2SNJ3
B2SNV6
B2SNW4
B2SPT3
B2SSW1
B2SU21
B2SUA9
B2SUV8
B2SUX7
B2SX63
B2SX74
B2SXR9
B2SXT2
B2SY63
B2SY78
B2SY86
B2SYH7
B2T172
B2T1N8
B2T1N9
B2T2A3
B2T2S5
B2T3X3
B2T4H0
B2T4N1
B2T4Y1
B2T625
B2T699
B2T6D0
B2T6J1
B2T6M4
B2TCJ8
B2TCJ9
B2THM7
B2THS9
B2TIF1
B2TIJ6
B2TIU0
B2TJ82
B2TJE9
B2TL11
B2TML8
B2TN12
B2TN52
B2TPX4
B2TQR6
B2TRE4
B2TRH8
B2TTV4
B2TUD4
B2TUM0
B2TUN4
B2TUN5
B2TUS2
B2TVE9
B2TVQ8
B2TW38
B2TWA2
B2TWC2
B2TWC7
B2TWC8
B2TWE0
B2TWG0
B2TX24
B2TXA4
B2TXQ4
B2TXU2
B2TXW4
B2TY33
B2TY52
B2TY99
B2TZ12
B2TZ86
B2TZD5
B2TZI5
B2U0U3
B2U259
B2U2A9
B2U2C1
B2U2D8
B2U2W9
B2U303
B2U3M2
B2U3S9
B2U4I7
B2U4L8
B2U4Q1
B2U4S7
B2U5D7
B2U6V1
B2U7F0
B2U7G7
B2U7J7
B2U7X2
B2U7X3
B2U826
B2U894
B2U8C4
B2U8Z4
B2U9D2
B2U9U3
B2U9U6
B2U9W0
B2UA33
B2UAR0
B2UB85
B2UBU5
B2UC85
B2UDK8
B2UF87
B2UFT6
B2UJ73
B2UNA2
B2UND0
B2UNF2
B2UPK4
B2UPK5
B2UPP6
B2URI3
B2US14
B2US87
B2USR1
B2USR7
B2USR9
B2USW5
B2UTK9
B2UTX2
B2UTX3
B2UV44
B2UV99
B2UVG6
B2UVG9
B2UVJ7
B2UVU9
B2UW06
B2UW10
B2UY23
B2UY85
B2UYD1
B2UYW8
B2UZX8
B2V1S6
B2V1U8
B2V2S2
B2V327
B2V358
B2V398
B2V3V9
B2V4B5
B2V4J4
B2V515
B2V652
B2V6B0
B2V6C3
B2V6E2
B2V6F1
B2V726
B2V751
B2V7P6
B2V7W7
B2V939
B2V963
B2V9M1
B2VAA3
B2VAC3
B2VBI9
B2VC84
B2VCB2
B2VCE7
B2VCV6
B2VCW8
B2VCY1
B2VD18
B2VD29
B2VE28
B2VE56
B2VE98
B2VEN4
B2VES3
B2VF49
B2VF62
B2VF80
B2VFG0
B2VFZ2
B2VFZ6
B2VGA5
B2VGA8
B2VGP6
B2VHN3
B2VHN8
B2VHS9
B2VHX2
B2VI13
B2VI25
B2VIR1
B2VK11
B2VKT4
B2VL12
B2VL47
B2VXY5
B2W0K4
B2WH84
B2XT21
B2XTH7
B2XWK0
B2Y1U5
B3A0L4
B3A0N3
B3CL66
B3CL69
B3CL83
B3CLU4
B3CLZ0
B3CM06
B3CM26
B3CMJ7
B3CMJ8
B3CN46
B3CPY6
B3CQX7
B3CR62
B3CSS7
B3CT26
B3CTT3
B3CTZ1
B3DLB3
B3DMA2
B3DNT3
B3DP27
B3DP38
B3DQG7
B3DRA9
B3DRN8
B3DRV9
B3DSF5
B3DTC8
B3DWS5
B3DX48
B3E099
B3E1Z8
B3E280
B3E2M3
B3E4T4
B3E5L0
B3E5V8
B3E6Z6
B3E758
B3E851
B3E936
B3E966
B3E9H6
B3EAS4
B3EBB7
B3ECB1
B3ED49
B3ED51
B3EEA0
B3EEF0
B3EF00
B3EFN5
B3EGL2
B3EGV7
B3EGW1
B3EH07
B3EH29
B3EH38
B3EHV0
B3EIC2
B3EIM1
B3EJF5
B3EJF7
B3EJG6
B3EKE9
B3EKW5
B3EL33
B3ELC6
B3EMN7
B3EMS4
B3EMT4
B3EMW0
B3EN11
B3ENZ9
B3EPL0
B3EQD1
B3EQT0
B3ER62
B3ERE1
B3ETH8
B3ETH9
B3EU68
B3EUQ9
B3EWC7
B3EWC8
B3EWC9
B3EWD0
B3EWD1
B3EWD2
B3EWD3
B3EWD4
B3EWD5
B3EWD6
B3EWD7
B3EWD8
B3EWD9
B3EWE0
B3EWE1
B3EWE2
B3EWE3
B3EWE4
B3EWG2
B3EWI3
B3EWI4
B3EWI9
B3EWJ2
B3EWP6
B3EWR7
B3EWR8
B3GNI6
B3GXC5
B3GXP5
B3GXZ9
B3GY11
B3GY52
B3GYT6
B3GYW2
B3GYW3
B3GZC6
B3GZF5
B3H053
B3H0P9
B3H0R3
B3H1B5
B3H1E2
B3H1V8
B3H271
B3H282
B3H2N4
B3H2Q1
B3H338
B3L781
B3LG61
B3LH81
B3LP64
B3LRX9
B3LYS5
B3M173
B3M1E1
B3M343
B3MCQ5
B3MGZ0
B3MQP7
B3MTI8
B3MYY4
B3MZN7
B3NQ53
B3NRK6
B3NVC6
B3NY19
B3P0K6
B3P2A7
B3P321
B3P4N5
B3P5D3
B3P8V8
B3PBD6
B3PC19
B3PC77
B3PCR5
B3PEP6
B3PGC8
B3PI65
B3PI66
B3PI89
B3PIE4
B3PIL8
B3PIT7
B3PIT8
B3PJ74
B3PJB0
B3PK14
B3PL62
B3PLP1
B3PLS2
B3PM68
B3PN94
B3PNC6
B3PNN8
B3PQ08
B3PQY8
B3PS41
B3PS51
B3PS53
B3PSA1
B3PTE0
B3PTE1
B3PUU6
B3PV29
B3PWI6
B3PWI7
B3PWJ0
B3PWU2
B3PWZ9
B3PY13
B3PYS4
B3PYW4
B3PZ69
B3Q0L2
B3Q4F9
B3Q6M8
B3Q6W6
B3Q7D4
B3Q8A6
B3Q8A8
B3Q8B9
B3Q9D7
B3Q9S4
B3QAA7
B3QB72
B3QB98
B3QBT0
B3QCQ7
B3QEE3
B3QG72
B3QH88
B3QIK5
B3QIL5
B3QJ15
B3QKU1
B3QL67
B3QLX7
B3QM10
B3QM33
B3QM44
B3QM90
B3QMU5
B3QNN0
B3QNN5
B3QPR3
B3QPZ8
B3QQ73
B3QQZ0
B3QS41
B3QS43
B3QSB4
B3QUG2
B3QUT2
B3QUY6
B3QV79
B3QV82
B3QW69
B3QWD9
B3QWF5
B3QWR1
B3QXE1
B3QXR3
B3R0G5
B3R0X7
B3R1X2
B3R3C0
B3R3R6
B3R4A7
B3R4T0
B3R4U4
B3R5L8
B3R5Q8
B3R5S0
B3R684
B3R6Q0
B3RBL3
B3RHD9
B3S0D3
B3SGL0
B3TNB8
B3VKQ2
B3W6W9
B3W7E5
B3W7G1
B3W9T6
B3WAJ7
B3WCB2
B3WDB0
B3WDL0
B3WE64
B3WEA8
B3WEI2
B4E582
B4E5R8
B4E7A8
B4E7Z1
B4E7Z2
B4E8E5
B4E8N4
B4E900
B4E9G1
B4E9I1
B4E9J1
B4EAX1
B4EB34
B4EB94
B4EBE8
B4EBT8
B4EC22
B4ECX5
B4EE21
B4EE50
B4EFS7
B4EHJ1
B4EHJ2
B4ET17
B4ET41
B4ETL7
B4EU19
B4EUD2
B4EUF0
B4EUF2
B4EUU7
B4EVC3
B4EVG2
B4EVZ1
B4EWH5
B4EWL7
B4EWY8
B4EX94
B4EZF9
B4EZM6
B4EZS7
B4EZT6
B4EZV5
B4F0D8
B4F0U0
B4F0W6
B4F132
B4F171
B4F172
B4F1H4
B4F1Q2
B4F226
B4F271
B4F298
B4F2I2
B4F6I3
B4G0F3
B4G4S8
B4G518
B4G653
B4GFE6
B4GGT6
B4GZ20
B4H0S8
B4H4I3
B4H4U3
B4HF64
B4HJC0
B4HQJ2
B4HZE7
B4I2A8
B4I3X6
B4I9N7
B4IDV8
B4II68
B4J672
B4JKK1
B4JLU7
B4JSC2
B4JSP3
B4JUE4
B4JVN0
B4JXP7
B4JXV2
B4JYN1
B4K616
B4K8W7
B4KA23
B4KBF6
B4KCL9
B4KLY1
B4KML2
B4L340
B4L529
B4L629
B4LP08
B4LVS8
B4LWK0
B4M3C9
B4M4X4
B4M5T5
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Q9ZPY2
Q9ZQP2
Q9ZQS5
Q9ZQZ1
Q9ZR07
Q9ZRA2
Q9ZRI8
Q9ZS51
Q9ZST4
Q9ZT29
Q9ZT84
Q9ZU40
Q9ZUN4
Q9ZUU1
Q9ZV04
Q9ZV25
Q9ZVF6
Q9ZVQ3
Q9ZVQ4
Q9ZW21
Q9ZW22
Q9ZWM5
Q9ZXY2
Q9ZZ08
Q9ZZ51
Q9ZZ52
Q9ZZ64
Q9ZZM6
Q9ZZY8
Q9ZZY9
U5PZ28

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  03180623152D          

  4  3  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
M  CHG  1   3  -1
M  END
> <ChEBI ID>
CHEBI:15740

> <ChEBI Name>
formate

> <Star>
3

> <Definition>
A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects.

> <Secondary ChEBI ID>
CHEBI:14276
CHEBI:24081

> <InChIKey>
BDAGIHXWWSANSR-UHFFFAOYSA-M

> <SMILES>
[H]C([O-])=O

> <InChI>
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1

> <Formulae>
CHO2

> <Charge>
-1

> <Mass>
45.01744

> <IUPAC Names>
formate

> <Synonyms>
HCO2 anion
aminate
formate
formiate
formic acid, ion(1-)
formylate
hydrogen carboxylate
methanoate

> <Beilstein Registry Numbers>
1901205

> <CAS Registry Numbers>
71-47-6

> <Gmelin Registry Numbers>
1006

> <BioModels Database Links>
BIOMD0000000018
BIOMD0000000268
BIOMD0000000450
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497
BIOMD0000000572
BIOMD0000000602

> <IntEnz Database Links>
EC 1.1.5.6
EC 1.1.99.33
EC 1.10.3.15
EC 1.13.11.41
EC 1.13.11.53
EC 1.13.11.54
EC 1.13.11.72
EC 1.13.11.81
EC 1.14.13.70
EC 1.14.14.14
EC 1.14.99.21
EC 1.2.1.2
EC 1.2.1.43
EC 1.2.1.46
EC 1.2.1.93
EC 1.2.2.1
EC 1.2.2.3
EC 1.2.98.1
EC 1.2.99.4
EC 1.2.99.9
EC 2.3.1.54
EC 2.7.2.6
EC 2.8.3.16
EC 3.1.2.10
EC 3.1.2.12
EC 3.5.1.10
EC 3.5.1.102
EC 3.5.1.106
EC 3.5.1.31
EC 3.5.1.49
EC 3.5.1.56
EC 3.5.1.68
EC 3.5.1.8
EC 3.5.1.88
EC 3.5.1.9
EC 3.5.1.91
EC 3.5.1.n3
EC 3.5.4.16
EC 3.5.4.25
EC 3.5.4.39
EC 3.5.4.n2
EC 3.7.1.9
EC 4.1.1.2
EC 4.1.2.36
EC 4.1.2.44
EC 4.1.99.12
EC 4.1.99.17
EC 4.1.99.5
EC 6.3.4.17
EC 6.3.4.23
EC 6.3.4.3

> <Patent Database Links>
EP0916674
EP0947506
EP1020447
EP1167365
EP1318200
EP1510208
EP1591114
EP1712557
EP1749821
EP1757284
EP1820826
EP1837332
EP1842539
EP1878722
EP1915984
EP1920761
GB2010309
GB2376945
US2002037927
US2002049202
US2002155588
US2002172651
US2003082831
US2003119008
US2003170342
US2004014703
US2004018942
US2004029918
US2004229326
US2004229869
US2005054632
US2005070597
US2005079988
US2005119236
US2005221990
US2006135587
US2006135755
US2006156490
US2006270726
US2007178140
US2007180631
US2007185063
US2007196308
US2007197580
US2007213270
US2007232537
US2007244161
US2007258928
US2007269510
US2008071072
US2008248539
US2008261977
US2008279932
US2008293719
WO2005023257
WO2005035517
WO2005044806
WO2005080350
WO2006052430
WO2006063867
WO2006068990
WO2006080591
WO2006090264
WO2006127899
WO2006134051
WO2007099432
WO2007107373
WO2007108712
WO2007115776
WO2008118935
WO2008121348
WO2008121860
WO2008133900

> <PubChem Database Links>
8143755

> <Rhea Database Links>
RHEA:11124
RHEA:11844
RHEA:12000
RHEA:12096
RHEA:12476
RHEA:12677
RHEA:13009
RHEA:14161
RHEA:14549
RHEA:14917
RHEA:14961
RHEA:15189
RHEA:15985
RHEA:16009
RHEA:16425
RHEA:16509
RHEA:16545
RHEA:17473
RHEA:17781
RHEA:17909
RHEA:18457
RHEA:19221
RHEA:19517
RHEA:19741
RHEA:19833
RHEA:20221
RHEA:21440
RHEA:21520
RHEA:21948
RHEA:22040
RHEA:23704
RHEA:24328
RHEA:24416
RHEA:24420
RHEA:24504
RHEA:24686
RHEA:24829
RHEA:24836
RHEA:24840
RHEA:25286
RHEA:25387
RHEA:25860
RHEA:26353
RHEA:27282
RHEA:27290
RHEA:27610
RHEA:27734
RHEA:27922
RHEA:28054
RHEA:29063
RHEA:29067
RHEA:29071
RHEA:29075
RHEA:29679
RHEA:30415
RHEA:30843
RHEA:34791
RHEA:38187
RHEA:38191
RHEA:38195
RHEA:38207
RHEA:41424
RHEA:42764
RHEA:45332
RHEA:45960
RHEA:46212
RHEA:46952
RHEA:48308
RHEA:48592

> <SABIO-RK Database Links>
10387
11358
11359
11360
11361
11868
12285
12286
12368
12373
12483
1259
12647
12865
12963
12964
13363
13364
13365
13366
13367
13368
13369
13370
13371
13372
13373
13374
13375
13376
13377
13378
13546
13997
146
2006
2405
329
51
5233
6734
8363
8364
9052
9177
939
941
945
9545
9546
9576
996

> <PubMed Citation Links>
17190852
3946945

> <UniProt Database Links>
A0AHG3
A0AJY2
A0AK45
A0AYZ1
A0B338
A0B5K9
A0B624
A0JZ10
A0K648
A0K993
A0KA00
A0KGY5
A0KHV1
A0KIN6
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A0KJ91
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A1SWW0
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A1T8K1
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A1TG42
A1TKD9
A1TLB1
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A1TZ35
A1U3I4
A1UAD9
A1US11
A1USJ5
A1UUB4
A1UYQ5
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A1V2C2
A1V2S9
A1VAN0
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A1VFP6
A1VI67
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A1VT89
A1VXS2
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A1WBZ7
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A2C559
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A2RLK1
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A2SPE0
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A2SU66
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A3CL27
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A3D367
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A4TC13
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A4TGQ2
A4TH23
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A7FNK2
A7FP81
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A7FU67
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A8GC24
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A8GF39
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A8MIN1
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B0S1R1
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B0SFU6
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B0UQF5
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B0VNL8
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B1AJA6
B1GZ10
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B1HTA3
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B1I672
B1I918
B1IC26
B1ICN7
B1IGY1
B1IL94
B1ILH9
B1IQ13
B1ISB5
B1ITH7
B1IUQ3
B1IVI3
B1IVI7
B1IX88
B1IXT1
B1IYB5
B1IYB6
B1J086
B1J3G0
B1JAG3
B1JDF0
B1JFN3
B1JH20
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Q8ZJ79
Q8ZKS7
Q8ZKT0
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Q8ZWW5
Q8ZYV1
Q8ZZC0
Q92087
Q92111
Q92112
Q922D8
Q927Q9
Q92A75
Q92AD2
Q92BQ8
Q92CX8
Q92I93
Q92IZ1
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Q92QB4
Q92SH6
Q92TI9
Q92WX6
Q931D7
Q931G2
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Q94465
Q95M61
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Q975Y9
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Q97B83
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Q9FN89
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Q9GJT2
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Q9HP80
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Q9ZJZ9
Q9ZKP2
Q9ZKS2
Q9ZL40
Q9ZL42
Q9ZL51
Q9ZNN8
Q9ZRI8

> <Last Modified>
21 Jan 2016

$$$$



  6  5  0  0  0  0  0  0  0  0  1 V2000
   10.7287   -6.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3149   -5.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115   -7.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5597   -6.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -5.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253   -8.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:16016

> <ChEBI Name>
glycerone

> <Star>
3

> <Definition>
A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones.

> <Secondary ChEBI ID>
CHEBI:39809
CHEBI:5453
CHEBI:14340
CHEBI:24354

> <SMILES>
OCC(=O)CO

> <InChIKey>
RXKJFZQQPQGTFL-UHFFFAOYSA-N

> <InChI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

> <Formulae>
C3H6O3

> <Charge>
0

> <Mass>
90.07794

> <IUPAC Names>
1,3-dihydroxypropan-2-one

> <Synonyms>
1,3-Dihydroxydimethyl ketone
1,3-Dihydroxypropanone
1,3-propanediol-2-one
Aliphatic ketone
Bis(hydroxymethyl) ketone
Chromelin
DHA
Dihydroxy-acetone
Dihyxal
Glycerone
Ketochromin
Otan
Oxantin
Oxatone
Protosol
Soleal
Triulose
Viticolor
a,a'-Dihydroxyacetone
alpha,alpha'-dihydroxyacetone
glycerone

> <Beilstein Registry Numbers>
1740268

> <CAS Registry Numbers>
96-26-4

> <BioModels Database Links>
BIOMD0000000496
BIOMD0000000497

> <DrugBank Database Links>
DB01775

> <IntEnz Database Links>
EC 1.1.1.156
EC 1.1.1.6
EC 1.1.99.22
EC 2.2.1.3
EC 2.7.1.121
EC 2.7.1.29

> <KEGG DRUG Database Links>
D07841

> <Patent Database Links>
EP1422213
EP1698325
EP1752450
EP1810659
US2002052465
US2003082756
US2007180630
US2008171004
US2008194684
US2008275106
WO2006002105

> <PubChem Database Links>
8145042

> <Rhea Database Links>
RHEA:12753
RHEA:13769
RHEA:15773
RHEA:17493
RHEA:18381
RHEA:24264
RHEA:28002

> <SABIO-RK Database Links>
12291
1303
1322
1324
1622

> <PubMed Citation Links>
10328194
118143
12812295
13706567
13845496
14007781
16306488
20936361
21549029
21598406
23543734
23554234
23748086
24209782
3402055
6321058

> <UniProt Database Links>
A0AFI3
A0AJ20
A0AK11
A0AK48
A0AL52
A0B5P3
A0JC77
A0K965
A0K9S9
A0KAS6
A0KEM2
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A1RQ92
A1RUV7
A1RV58
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A1SR75
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A1WDX8
A1WWC7
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A2C241
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A2RCE5
A2RE65
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A2RGF2
A2RK98
A2RKA2
A2RL40
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A7MTL8
A7MX59
A7MX60
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A7NA69
A7NDI3
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A7NH85
A7NI03
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A7X575
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A7Z635
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A9VME4
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A9VQ50
A9WCU2
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B0BBW0
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B0BM40
B0BQ64
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B0BR90
B0BRA3
B0BTK6
B0BTN3
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B0C2F0
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B0K7V7
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B0K8N5
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B0KTH8
B0R3A6
B0R6K3
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B0RLW9
B0RTT8
B0S1G9
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B1LN93
B1LNL9
B1LNM2
B1LPI9
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B1M7L6
B1MC85
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> <Last Modified>
27 Jan 2016

$$$$

  Marvin  10060515352D          

  3  2  0  0  0  0            999 V2000
    4.8667   -3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -3.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:16236

> <ChEBI Name>
ethanol

> <Star>
3

> <Definition>
A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group.

> <Secondary ChEBI ID>
CHEBI:44594
CHEBI:42377
CHEBI:4879
CHEBI:14222
CHEBI:23978
CHEBI:30878
CHEBI:30880

> <InChIKey>
LFQSCWFLJHTTHZ-UHFFFAOYSA-N

> <InChI>
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

> <SMILES>
CCO

> <Formulae>
C2H6O

> <Charge>
0

> <Mass>
46.06844

> <IUPAC Names>
ethanol

> <Synonyms>
1-hydroxyethane
Absolute alcohol
Absolute ethanol
Absolute ethyl alcohol
Aethanol
Aethylalkohol
Alcare Hand Degermer
Alcohols
Alcool etilico
Algrain
Alkohol
Alkoholu etylowego
Anhydrol
Anhydrous alcohol
C2H5OH
Cologne spirit
Cologne spirits
Dehydrated alcohol
Denatured alcohol
Denatured ethanol
Desinfektol EL
Diluted Alcohol
Distilled spirits
EtOH
Ethanol 200 proof
Ethanol solution
Ethicap
Ethyl alc
Ethyl alcohol anhydrous
Ethyl alcohol in alcoholic beverages
Ethyl alcohol usp
Ethyl hydrate
Ethyl hydroxide
Fermentation alcohol
Grain alcohol
Hinetoless
Infinity Pure
Jaysol
Jaysol S
Lux
Molasses alcohol
Potato alcohol
Punctilious ethyl alcohol
Pyro
Silent spirit
Spirit
Spirits of wine
Spirt
Synasol
Tecsol
Tecsol C
Thanol
Undenatured Ethanol
alcohol
alcohol etilico
alcool ethylique
etanol
ethanol
hydroxyethane
spiritus vini

> <BRAND Names>
Dehydrated ethanol

> <Beilstein Registry Numbers>
1718733

> <CAS Registry Numbers>
64-17-5

> <Gmelin Registry Numbers>
787

> <BioModels Database Links>
BIOMD0000000017
BIOMD0000000042
BIOMD0000000061
BIOMD0000000063
BIOMD0000000064
BIOMD0000000090
BIOMD0000000172
BIOMD0000000176
BIOMD0000000177
BIOMD0000000245
BIOMD0000000247
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497
BIOMD0000000503
BIOMD0000000572
BIOMD0000000603
BIOMD0000000604
BIOMD0000000605
BIOMD0000000606
BIOMD0000000607
BIOMD0000000610

> <DrugBank Database Links>
DB00898

> <IntEnz Database Links>
EC 1.1.1.1
EC 1.1.5.5
EC 1.1.99.36
EC 3.1.1.67
EC 3.5.1.75

> <KEGG DRUG Database Links>
D00068
D06542

> <PDBeChem Database Links>
OHE

> <Patent Database Links>
EP0768309
EP0787733
EP0791575
EP0795553
EP0802194
EP0812841
EP0812845
EP0815857
EP0816340
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> <PubChem Database Links>
8145680

> <Reactome Database Links>
R-HSA-143468
R-HSA-71707

> <Rhea Database Links>
RHEA:16641
RHEA:21372
RHEA:25290
RHEA:26442
RHEA:27538
RHEA:33567
RHEA:35267

> <SABIO-RK Database Links>
10072
1018
10224
10226
10228
10236
10241
10244
10251
10259
10490
10543
10545
10555
10558
10565
10607
11353
11864
12436
12438
13211
13481
13585
13586
13629
13630
13631
49
597
6689
7105
9968
9982

> <PubMed Citation Links>
10657263
10833489
11046114
11090978
11198720
11200745
11262320
11303910
11333032
11505026
11580906
11590970
11728426
11750186
11754521
11810019
11826039
11981228
12097436
12216995
12639646
12699475
12824058
12829422
12888778
12946583
14639920
14674846
15019421
15239123
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15301401
15386367
15464411
15465973
15749123
15900217
15902919
16084479
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16352430
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16539214
16685217
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16737463
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16891664
16934862
17043811
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17663926
17687877
18095657
18249266
18320157
18347649
18408978
18411066
18456322
18513832
18922656
18925476
19280886
19359288
19384566
19458312
19851413
19901811
21600756
21761941
21762181
21881875
21967628
22019193
22222864
22261437
22286266
22306018
22331491
22336593
24657864
573652
6123447
6282953
7049929
7473189
7738189
7945890
8801213
9703331
9880479

> <UniProt Database Links>
A0B459
A0KAZ7
A0KMM4
A0KQV6
A0L2Q3
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A1A835
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D0B707
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Q9ZNN8
Q9ZPQ3
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Q9ZRF1
Q9ZUC1
Q9ZWB9

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  09081110222D          

 10 10  0  0  0  0            999 V2000
   12.6424   -7.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288   -8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6424   -7.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3547   -8.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117   -7.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -6.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702   -7.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097   -7.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707   -7.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7839   -8.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:16424

> <ChEBI Name>
phenylacetaldehyde

> <Star>
3

> <Definition>
An aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds.

> <Secondary ChEBI ID>
CHEBI:43163
CHEBI:8084
CHEBI:14778
CHEBI:25972

> <InChIKey>
DTUQWGWMVIHBKE-UHFFFAOYSA-N

> <SMILES>
[H]C(=O)Cc1ccccc1

> <InChI>
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <Formulae>
C8H8O

> <Charge>
0

> <Mass>
120.14850

> <IUPAC Names>
phenylacetaldehyde

> <Synonyms>
.alpha.-toluic aldehyde
1-Oxo-2-phenylethane
2-Phenylethanal
2-phenylacetaldehyde
Benzacetaldehyde
Benzenacetaldehyde
Benzeneacetaldehyde
Benzylcarboxaldehyde
FEMA No. 2974
Hyacinthin
Oxophenylethane
Phenacetaldehyde
Phenyl-Acetaldehyde
Phenylacetic aldehyde
Phenylethanal
a-Phenylacetaldehyde
a-Tolualdehyde
a-Toluic aldehyde
alpha-phenylacetaldehyde
alpha-tolualdehyde
alpha-toluic aldehyde
phenylacetaldehyde

> <Beilstein Registry Numbers>
385791

> <CAS Registry Numbers>
122-78-1

> <DrugBank Database Links>
DB02178

> <IntEnz Database Links>
EC 1.2.1.39
EC 1.4.3.21
EC 4.1.1.43
EC 5.3.99.7

> <Patent Database Links>
EP1000937
EP1229012
EP1552814
EP1857436
US2002128518
WO2007134666

> <PubChem Database Links>
8143568

> <Reactome Database Links>
R-HSA-141200

> <Rhea Database Links>
RHEA:14185
RHEA:21392
RHEA:21604
RHEA:25265
RHEA:36723

> <SABIO-RK Database Links>
10807
2456
2457
2516
2517
2518

> <PubMed Citation Links>
14698165
15606130
16557466
16910727
17314143
18954073
21495722
21627324
7818768

> <UniProt Database Links>
A2A1A0
O08590
O23887
O42890
O46406
O70423
O75106
P06169
P12807
P16467
P26263
P46881
P46883
P49250
P49252
P53111
P80668
P80695
P82604
Q06408
Q07121
Q07123
Q16853
Q29437
Q43077
Q5R9I0
Q812C9
Q8H1H9
Q9L9C1
Q9P7F2
Q9TTK6

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  02091110562D          

 16 17  0  0  1  0            999 V2000
    6.4185   -3.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -4.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0880   -2.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -2.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806   -3.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -4.3060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7259   -3.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -5.0909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1645   -5.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -5.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  1  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  2  0  0  0  0
 11  3  1  0  0  0  0
 13  3  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 15  1  1  0  0  0
 13 12  1  0  0  0  0
 12 14  1  6  0  0  0
 16 15  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:16450

> <ChEBI Name>
2'-deoxyuridine

> <Star>
3

> <Definition>
A pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase.

> <Secondary ChEBI ID>
CHEBI:11398
CHEBI:42178
CHEBI:46165
CHEBI:46289
CHEBI:46293
CHEBI:4434
CHEBI:11572
CHEBI:14123
CHEBI:19261
CHEBI:23640
CHEBI:29113

> <InChI>
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O

> <InChIKey>
MXHRCPNRJAMMIM-SHYZEUOFSA-N

> <Formulae>
C9H12N2O5

> <Charge>
0

> <Mass>
228.20200

> <IUPAC Names>
1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil

> <Synonyms>
1-(2-Deoxy-D-erythro-pentofuranosyl)uracil
1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-2,4(1H,3H)-Pyrimidinedione
1-(2-Deoxy-beta-D-ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione
1-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-2,4(1H,3H)-Pyrimidinedione
1-(2-Deoxy-beta-delta-ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione
1-(2-Deoxy-delta-erythro-pentofuranosyl)uracil
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
2'-Desoxyuridine
2'-deoxyuridine
Deoxyribose uracil
Desoxyuridine
Uracil deoxyriboside
Uracil desoxyuridine

> <BioModels Database Links>
BIOMD0000000015

> <DrugBank Database Links>
DB02256

> <IntEnz Database Links>
EC 1.14.11.10
EC 1.14.11.3
EC 2.4.2.2
EC 2.4.2.23
EC 3.5.4.14
EC 3.5.4.5

> <PubChem Database Links>
8145666

> <Reactome Database Links>
R-HSA-109380
R-HSA-109449
R-HSA-109480
R-HSA-109514
R-HSA-109759
R-HSA-112265
R-HSA-112266
R-HSA-73608
R-HSA-74372
R-HSA-74376

> <Rhea Database Links>
RHEA:13433
RHEA:21076
RHEA:22824
RHEA:23316
RHEA:28206
RHEA:29355
RHEA:29967

> <SABIO-RK Database Links>
364
481
500
501
511
8205
90

> <PubMed Citation Links>
11432631
12638947
15866500
16613999
1906076
19212411
2328792
24463401
3761048
3812550
6656991
9675653
9930567

> <UniProt Database Links>
A0K9T8
A0KEM6
A0KJH4
A0KYD1
A0L1S1
A0PT52
A0Q1N5
A0Q4H7
A0QIM8
A0QW08
A1AD04
A1AHH1
A1BEP9
A1JHX0
A1K4K1
A1KM35
A1REU2
A1RL10
A1S2D0
A1S723
A1SR17
A1T7Y0
A1UF27
A1URB3
A1V6V5
A1WZE9
A2S504
A2SIY4
A3CZJ4
A3D392
A3M324
A3MN10
A3N1Z1
A3N3Q6
A3N6P4
A3NSC8
A3PYI9
A3QDC9
A3QIQ1
A4G3E3
A4IZU0
A4JH35
A4QER2
A4SFI9
A4SNI2
A4STD7
A4SZP2
A4TCR4
A4TKN7
A4VGS6
A4W509
A4WCI1
A4Y0K9
A4Y2K9
A4Y5R0
A4YJH3
A5CD09
A5E891
A5EYG1
A5F1V7
A5FL22
A5FZ98
A5IEX1
A5N7A5
A5U649
A5UBV9
A5UDB4
A5UEI7
A5UI95
A5VG00
A5WB04
A5WGH5
A6L083
A6SW68
A6TBN1
A6TFN1
A6TLM6
A6UFD9
A6VEC8
A6VK96
A6VLF5
A6WIA4
A6WLY5
A7FCT2
A7FJK3
A7H9F9
A7HZC0
A7MLJ4
A7MQ93
A7MVH6
A7N9S0
A7ZNW5
A7ZTJ1
A8A204
A8A6A2
A8AE87
A8ARM7
A8EZ30
A8F1H0
A8FQ73
A8FWK2
A8GC32
A8GLE7
A8GNB1
A8GRY1
A8GXE5
A8H5H1
A8H9B2
A8IPW5
A8LKC5
A9AGN3
A9KGS5
A9KXF0
A9KY02
A9M439
A9M7H5
A9MKN5
A9MKS5
A9MVN5
A9N6L3
A9NB28
A9R1B9
A9R672
A9WWF2
B0B7K8
B0BBS3
B0BQT2
B0BTZ3
B0BXE1
B0C9N7
B0K1C7
B0K9P1
B0KQ89
B0R858
B0RXM3
B0S1D8
B0TAH2
B0TQK9
B0TQV3
B0U0Z5
B0U1I2
B0USP2
B0UUW5
B0V8Y8
B0VTE5
B1IYC6
B1IYW0
B1J4L9
B1JPZ5
B1JXC6
B1KL07
B1KRC5
B1LK77
B1LKP0
B1VXM7
B1WN93
B1X7N2
B1X974
B1XM22
B1XW28
B1Y839
B1YVA7
B2HM03
B2HV28
B2I6M7
B2IKJ9
B2JDY5
B2JZJ6
B2RJH1
B2S4C2
B2S7B5
B2SDZ1
B2SS19
B2T6J1
B2TTV4
B2TVV2
B2UAR0
B2USW5
B2VF80
B2VIF3
B3CL69
B3CSS7
B3DRA9
B3EIP1
B3EPL0
B3GYC3
B3H338
B3PZ69
B3Q616
B3QML1
B3QW69
B4E900
B4ESY3
B4F0W6
B4RKH1
B4S912
B4SBF1
B4SXE1
B4SY15
B4T9C4
B4TAK5
B4TNP0
B4TZY1
B4U6R8
B4UHG6
B5BE52
B5BI14
B5EI65
B5EXE4
B5EYN3
B5FEN2
B5FM63
B5FMZ9
B5R153
B5R5G4
B5RC22
B5RGE7
B5XP65
B5XTG3
B5YDD8
B5YW75
B5YWD8
B5ZYI7
B6I3L7
B6I8J3
B6IVT5
B6JCQ3
B6JM89
B7GQI9
B7GYK9
B7I7U2
B7KFZ3
B7L763
B7LA09
B7LVA3
B7LVK1
B7M4C5
B7M4Y8
B7MF55
B7MFK1
B7MXF5
B7N1U1
B7NCH2
B7NEU4
B7NMA8
B7NQ01
B7UFF9
B7UM46
B7V5L2
B7VPF1
B8CM27
B8CR83
B8D881
B8D8C4
B8E029
B8E4J3
B8EF35
B8ET39
B8F854
B8FQZ6
B8GVZ0
B8JFZ2
B8ZQW4
B9J7P6
B9KIY0
B9KL02
B9L823
B9M1G7
C0Q0V4
C0Q1X2
C0R5L9
C0REU2
C0ZYU5
C1AFF6
C1D8V4
C1DI55
C3K473
C3LLS7
C3PNB9
C4K2C2
C4K8Y6
C4L816
C4YFC7
C4ZSM3
C4ZXN2
C5BCM4
C6DDS7
C6DIC3
C6E2P3
O00142
O08444
O25536
O27642
O29157
O30931
O31801
O34919
O36404
O41033
O48500
O52597
O54134
O66592
O68992
O71028
O83855
O83990
O84294
O95045
P03195
P03370
P06785
P06968
P09254
P0A1F6
P0A1F7
P0A3L9
P0A3M0
P0A553
P0A8Y1
P0A8Y2
P0ABF6
P0ABF7
P0C9C3
P0C9C4
P0C9C5
P0CY19
P10234
P12758
P14597
P16088
P16824
P16901
P17374
P19028
P19079
P23331
P23426
P23427
P28892
P28893
P30007
P31822
P32208
P32320
P32518
P33316
P33317
P33826
P35956
P39142
P43770
P43792
P44325
P47298
P47718
P52341
P52541
P52624
P52671
P56389
P57623
P57914
P59408
P61906
P61907
P61908
P61909
P61910
P61911
P61912
P61913
P64004
P64005
P64006
P64007
P64008
P64009
P68634
P68635
P70583
P75051
P77836
P80305
P87630
P89469
P9WNS4
P9WNS5
P9WPH2
P9WPH3
Q00030
Q01034
Q02BZ2
Q02E41
Q04QV4
Q04Z61
Q06095
Q06549
Q07275
Q07WF9
Q083S7
Q09190
Q0AHX8
Q0AK44
Q0AYH7
Q0BCK5
Q0BNT3
Q0HE54
Q0HHI5
Q0HTT9
Q0HZU5
Q0I0Y1
Q0I4X6
Q0SYG7
Q0T2Y0
Q0TBG9
Q0TFU8
Q0VT60
Q10FF9
Q113K0
Q11Z53
Q12SF7
Q12XH1
Q13EP1
Q13UV8
Q14JC6
Q16831
Q16AZ3
Q17WJ4
Q181Y7
Q1BU98
Q1C9U7
Q1CGT5
Q1CT07
Q1H4K3
Q1I2U1
Q1LTS1
Q1MMG6
Q1QDA0
Q1QS44
Q1R4V2
Q1R9T0
Q1RJQ1
Q21CD0
Q21V41
Q24UJ8
Q253V7
Q2A5H6
Q2FEZ3
Q2FWC1
Q2GCH5
Q2HR78
Q2IQ00
Q2J2H6
Q2KDD4
Q2L2L5
Q2LWT5
Q2NQU0
Q2NUD2
Q2P8A8
Q2SN67
Q2T0H6
Q2Y742
Q2YRG4
Q2YUL7
Q31EC7
Q31UY6
Q322V3
Q329L7
Q32EM3
Q39DM5
Q39V99
Q3A499
Q3AQ75
Q3B304
Q3BNA6
Q3IBX5
Q3J0B2
Q3J6W1
Q3JV72
Q3K4M6
Q3KM70
Q3KST7
Q3SFR7
Q3SWM9
Q3YRU2
Q3YW02
Q3Z062
Q45920
Q46EG2
Q47BB1
Q47NK1
Q48Q06
Q491W8
Q49992
Q4FU67
Q4JQW7
Q4JVB1
Q4K3S2
Q4L818
Q4QK60
Q4QLV3
Q4ULV2
Q4UPP2
Q4ZZX9
Q54BW5
Q54I82
Q57BK5
Q57IA2
Q57MF5
Q58502
Q5E4R6
Q5F9E0
Q5FN20
Q5GST1
Q5H5L9
Q5HE64
Q5HM85
Q5L6D8
Q5LIH9
Q5LWD3
Q5NHX4
Q5P7Z9
Q5PAE6
Q5PC28
Q5PE68
Q5QZB6
Q5WTW6
Q5X242
Q5YT90
Q5ZSN0
Q603M1
Q62HL1
Q63WI6
Q64ZK3
Q65199
Q65243
Q65R66
Q65RG8
Q66656
Q66C79
Q66GD8
Q68WX8
Q69151
Q694B6
Q694B7
Q694B8
Q694B9
Q694C0
Q694C1
Q694C2
Q694C4
Q694C5
Q6A8W1
Q6AFE0
Q6AJZ0
Q6BRN7
Q6C141
Q6CQN7
Q6D3B4
Q6DAV9
Q6E4Q0
Q6FDR0
Q6FKQ6
Q6FYR2
Q6G202
Q6G7H4
Q6GET9
Q6GZR2
Q6LRI0
Q6MEK7
Q6MVL2
Q6RZR1
Q6SW70
Q6TUZ4
Q6UDM0
Q6ZN92
Q74ZF0
Q76RE7
Q775Z7
Q7A4D0
Q7M9N1
Q7MAX3
Q7MBE8
Q7MK48
Q7MVT6
Q7N6K3
Q7NKL2
Q7VJU0
Q7VMJ6
Q7VN49
Q7VRK0
Q7VVR1
Q7W8Z8
Q7WKE3
Q7YR23
Q7YR24
Q7YR25
Q823Q9
Q82KK4
Q82UM1
Q83G43
Q83I22
Q83PN3
Q87F19
Q87Q52
Q88BD3
Q88C95
Q895R1
Q89662
Q8A245
Q8CGR7
Q8CNH8
Q8D2F3
Q8DA31
Q8E9M0
Q8EDG1
Q8F729
Q8FFV3
Q8FHX4
Q8FPH9
Q8G4E8
Q8K921
Q8NPA9
Q8NVF6
Q8P458
Q8PFR5
Q8PWG1
Q8RA46
Q8RER7
Q8SRS0
Q8TGX9
Q8TV34
Q8UII1
Q8V2Y0
Q8X648
Q8XWL1
Q8Z5A8
Q8ZG08
Q8ZJP5
Q8ZNM0
Q90030
Q91F87
Q92I74
Q92SM6
Q97J61
Q98C10
Q99SC3
Q9A253
Q9CJ30
Q9CP11
Q9E6M6
Q9F7S4
Q9HC16
Q9HMF3
Q9HTN3
Q9J5G5
Q9JUW1
Q9JZU7
Q9KD53
Q9KSM5
Q9N0C5
Q9P6Q5
Q9PGZ6
Q9PKA2
Q9R088
Q9S3M0
Q9STG6
Q9X3X5
Q9YG32
Q9YYS0
Q9Z9C2
Q9ZDD2
Q9ZKY3

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  04160809082D          

 23 26  0  0  1  0            999 V2000
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9281    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4291    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    2.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1435    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  9  3  1  0  0  0  0
 22  9  1  0  0  0  0
  9 18  1  1  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  6  0  0  0
 22 11  1  0  0  0  0
 14 11  1  0  0  0  0
 20 12  1  0  0  0  0
 12 16  1  1  0  0  0
 12 14  1  0  0  0  0
 20 13  1  0  0  0  0
 13 15  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  6  0  0  0
M  END
> <ChEBI ID>
CHEBI:16469

> <ChEBI Name>
17beta-estradiol

> <Star>
3

> <Definition>
The 17<stereo>beta</stereo>-isomer of estradiol.

> <Secondary ChEBI ID>
CHEBI:23963
CHEBI:42475
CHEBI:4864
CHEBI:14219

> <InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <SMILES>
[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21

> <Formulae>
C18H24O2

> <Charge>
0

> <Mass>
272.38200

> <IUPAC Names>
estra-1,3,5(10)-triene-3,17beta-diol

> <Synonyms>
(+)-3,17b-Estradiol
(17beta)-estra-1,3,5(10)-triene-3,17-diol
(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
13b-Methyl-1,3,5(10)-gonatriene-3,17b-ol
17b-Estradiol
17b-Oestradiol
17beta oestradiol
17beta-estra-1,3,5(10)-triene-3,17-diol
17beta-estradiol
17beta-oestradiol
3,17-Epidihydroxyestratriene
3,17b-Dihydroxyestra-1,3,5(10)-triene
3,17b-Estradiol
Aerodiol
Agofollin
Altrad
Amnestrogen
Aquadiol
Bardiol
Climaderm
Climara
Compudose
Corpagen
D-Estradiol
D-Oestradiol
Dermestril
Dihydro-Theelin
Dihydrofollicular hormone
Dihydrofolliculin
Dihydromenformon
Dihydrotheelin
Dihydroxyestrin
Dimenformon
Diogyn
Diogynets
Divigel
Encore
Epiestriol 50
Estra-1,3,5(10)-triene-3,17b-diol
Estrace
Estraderm TTS
Estradiol-17-beta
Estradiol-17beta
Estradot
Estraldine
Estring Vaginal Ring
Estroclim
Estroclim 50
Estrogel
Estrogel HBF
Estrovite
Evorel
Femestral
Femogen
Follicyclin
Gelestra
Ginosedol
Gynergon
Gynoestryl
Lamdiol
Macrodiol
Menorest
Nordicol
Oesclim
Oestergon
Oestra-1,3,5(10)-triene-3,17b-diol
Oestradiol
Oestrogel
Oestroglandol
Ovahormon
Ovasterol
Ovastevol
Ovocyclin
Ovocylin
Perlatanol
Primofol
Profoliol
Profoliol B
Progynon
Progynon DH
Sandrena 1
Syndiol
Systen
Vivelle
Zumenon
b-Estradiol
cis-estradiol
delta-Estradiol
delta-Oestradiol

> <Beilstein Registry Numbers>
1914275

> <CAS Registry Numbers>
50-28-2

> <Gmelin Registry Numbers>
290805

> <ArrayExpress Database Links>
E-AFMX-12
E-AFMX-13

> <BioModels Database Links>
BIOMD0000000494

> <DrugBank Database Links>
DB00783

> <IntEnz Database Links>
EC 1.1.1.62
EC 1.14.14.14
EC 1.14.99.11

> <KEGG DRUG Database Links>
D00105

> <LIPID MAPS instance Database Links>
LMST02010001

> <Patent Database Links>
EP0902025
EP0970695
EP1281710
EP1782814
EP1862167
US2004167106
US2004235712
US2005054656
US2007202147
US2007259890
US2008292608
WO2005000404
WO2005116000

> <PubChem Database Links>
8143549

> <Reactome Database Links>
R-HSA-176521
R-HSA-193143
R-HSA-211951
R-HSA-5605147
R-HSA-5693390
R-HSA-5696822
R-HSA-804969

> <Rhea Database Links>
RHEA:19137
RHEA:24612
RHEA:24616
RHEA:38187
RHEA:38191
RHEA:42228
RHEA:47212
RHEA:47216
RHEA:47276
RHEA:47280
RHEA:47284
RHEA:47288
RHEA:47332

> <SABIO-RK Database Links>
11490
13321
13888
2300
2301
2930
2931
7295
7296
7881
7911
9545

> <PubMed Citation Links>
10438974
10488657
10585175
10843196
11703424
11792932
11929836
14561431
14632858
14681337
15542692
15618333
15811930
15843221
15886248
15887853
16060908
16148373
16155259
16313478
16487434
16735951
17124377
17135036
17573901
17644764
17678531
17708600
1777462
23901460
24033227
24449492
3621671
7488136
7955523
8098802
8478958
8567793
9211678

> <UniProt Database Links>
A0EQL2
B0F9W3
B3G515
F7EQ49
O00476
O08537
O08580
O08878
O09000
O13012
O14756
O15164
O18404
O35082
O35379
O35913
O42132
O42145
O43175
O46372
O46512
O54753
O55006
O57314
O60393
O60879
O70503
O73686
O88736
O94911
O94966
O95972
P01191
P03372
P04278
P06211
P06212
P08542
P08689
P11511
P11682
P14061
P15144
P15196
P15392
P16058
P19098
P19217
P19785
P22309
P22443
P28649
P31016
P33527
P37059
P46194
P49884
P49885
P49886
P49887
P49888
P49889
P49890
P49891
P50171
P50240
P50241
P50242
P51656
P51657
P51658
P52839
P52844
P52845
P56937
P57717
P57753
P58012
P70091
P70694
P78352
P79304
P79430
P79690
P79699
P81559
P86981
P97497
P97678
Q01741
Q02988
Q03142
Q06278
Q06787
Q13285
Q16558
Q16678
Q16881
Q1W1Y5
Q1WNP0
Q28067
Q28266
Q28IU1
Q29040
Q29605
Q29624
Q3T001
Q3UJD6
Q3V6R6
Q42093
Q4JK73
Q4R5G7
Q4W8A2
Q53AD2
Q53GQ0
Q56B11
Q59NP1
Q5AH87
Q5E9H7
Q5NTH0
Q5NVG2
Q5QQX7
Q5RDX4
Q5SRH9
Q5T3U5
Q5T9C2
Q5TJF5
Q5XG41
Q62108
Q62588
Q62730
Q62904
Q64127
Q69FB6
Q6AYS8
Q6J1Y9
Q6MGB5
Q6P3L6
Q6P7R8
Q6PL18
Q6QA33
Q6QD51
Q6QHK4
Q6QHT9
Q6QMY6
Q6UR05
Q6Y4S4
Q6YI21
Q6ZPI3
Q7G192
Q7G193
Q864R9
Q8AVY8
Q8BMP4
Q8CAE3
Q8CDM1
Q8CG09
Q8HXQ5
Q8IZL8
Q8NBQ5
Q8WUA8
Q8WVV4
Q91250
Q91424
Q91W39
Q92087
Q92111
Q92112
Q92506
Q92613
Q92731
Q95216
Q95M61
Q96A26
Q96A58
Q96J66
Q96JN0
Q96T58
Q99527
Q9BQ69
Q9BY64
Q9D0V7
Q9D676
Q9DBD5
Q9EP96
Q9EPU2
Q9EPZ7
Q9EQ06
Q9ERB5
Q9GLD9
Q9GME3
Q9GMU6
Q9H467
Q9H7S9
Q9HCD5
Q9JJL3
Q9LDC0
Q9NPD5
Q9NYB5
Q9PVZ9
Q9QXZ6
Q9QZJ5
Q9QZX8
Q9R092
Q9R0W2
Q9TV98
Q9UJY1
Q9XS28
Q9XT00
Q9Y6L6
Q9Y6Q9
Q9YH33
Q9YHT3
Q9YHZ7

> <Last Modified>
24 Feb 2016

$$$$

  Marvin  02210614512D          

 10 10  0  0  0  0            999 V2000
    0.2143   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.0413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9288    1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  1  7  1  0  0  0  0
  9  7  2  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  1  0  0  0  0
  5  6  2  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <ChEBI ID>
CHEBI:16567

> <ChEBI Name>
anthranilate

> <Star>
3

> <Definition>
An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.

> <Secondary ChEBI ID>
CHEBI:22575
CHEBI:13841

> <InChIKey>
RWZYAGGXGHYGMB-UHFFFAOYSA-M

> <SMILES>
Nc1ccccc1C([O-])=O

> <InChI>
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1

> <Formulae>
C7H6NO2

> <Charge>
-1

> <Mass>
136.12808

> <IUPAC Names>
2-aminobenzoate

> <Synonyms>
anthranilate

> <Beilstein Registry Numbers>
3904977

> <Gmelin Registry Numbers>
131077

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 1.13.11.23
EC 1.14.12.1
EC 1.14.13.35
EC 1.14.14.8
EC 1.14.16.3
EC 2.1.1.111
EC 2.1.1.277
EC 2.3.1.113
EC 2.3.1.144
EC 2.4.2.18
EC 2.7.7.55
EC 3.7.1.13
EC 3.7.1.3
EC 4.1.1.24
EC 4.1.3.27
EC 6.2.1.32
EC 6.3.2.40

> <Patent Database Links>
EP1506772
EP1674095
EP1837054
EP1839641
EP1859835
US2006257338
US2007224229
WO2005105739
WO2006127945
WO2007130802

> <PubChem Database Links>
8143507

> <Rhea Database Links>
RHEA:10828
RHEA:11072
RHEA:11076
RHEA:11768
RHEA:12180
RHEA:16813
RHEA:17557
RHEA:19445
RHEA:21168
RHEA:21236
RHEA:21600
RHEA:21732
RHEA:22412
RHEA:24730
RHEA:27546
RHEA:27870
RHEA:28550
RHEA:35091
RHEA:36103

> <SABIO-RK Database Links>
12186
12763
1279
1280
1281
401
9591

> <UniProt Database Links>
A0AJ83
A0JX18
A0K459
A0KMC8
A0KVD3
A0LJ59
A0LTH9
A0M4T1
A0M4Y1
A0PTM6
A0Q8R1
A0QX93
A0R048
A0RB61
A0REX2
A0RX34
A1ALX3
A1AVF1
A1B3Y5
A1BE13
A1C688
A1CHT0
A1CWY1
A1DGW4
A1KAT3
A1KKN4
A1KTN4
A1R6T5
A1RIE5
A1RVT0
A1S7I0
A1SLE8
A1STT2
A1TB00
A1TJQ1
A1U6H0
A1UI88
A1UW99
A1V194
A1W2Z7
A1WH74
A1WYT2
A2BQY1
A2BWT1
A2C1X5
A2QJI5
A2R7T0
A2RK17
A2RYI2
A2S925
A2SLH5
A2STA7
A2XNK3
A3CLL8
A3CRK8
A3D628
A3DDS8
A3LQD7
A3M784
A3MFQ3
A3MHE2
A3MVG6
A3N1G7
A3N6H3
A3NDZ2
A3NS56
A3NZP5
A3PCQ4
A3PHK8
A3Q1Q2
A3QF71
A4FAC5
A4FXH2
A4G1P5
A4IQ85
A4IT49
A4IT51
A4IT57
A4J0E5
A4J146
A4JB68
A4QI74
A4SFZ6
A4SKT3
A4SV53
A4TBH5
A4TJ65
A4UBV5
A4VHK0
A4WKR0
A4WX68
A4X9Z2
A4XAL2
A4XLM7
A4XZC6
A4Y843
A4YHE2
A4YVD5
A5CS25
A5CXR3
A5D1S5
A5DM91
A5DTF4
A5EK24
A5F210
A5FA70
A5FMM4
A5GES2
A5GKM1
A5GTM6
A5IG81
A5ISQ1
A5JTM6
A5N7N7
A5U4M0
A5UBZ6
A5UEN6
A5UMC1
A5UT95
A5VQR4
A5VXL4
A5WFZ6
A6GWZ4
A6H1P7
A6L7M8
A6LU93
A6QGS1
A6RSP5
A6SUH6
A6TM73
A6U1J1
A6U9C4
A6UP19
A6UW21
A6UZF1
A6VFU3
A6VNT3
A6VU64
A6WPW9
A6X0L1
A7ESB8
A7FI31
A7GPY3
A7H793
A7HXZ5
A7I4T7
A7INK3
A7MRZ7
A7NF00
A7NL64
A7SCH8
A7TR79
A7X232
A7Z619
A8ACG6
A8AW02
A8FEK1
A8G4M3
A8GF80
A8I839
A8LMJ6
A8LYC4
A8MDL8
A8XKT0
A8ZZX1
A9A298
A9AAU1
A9B148
A9B9W1
A9BHQ6
A9BS05
A9F0C1
A9HY12
A9KL44
A9KTR5
A9M4G6
A9M5F3
A9V3C0
A9VHP9
A9VJV9
A9W900
A9WCH7
A9X7L0
B0BQA6
B0CGT8
B0K2U2
B0K8T3
B0KJB2
B0R622
B0REA1
B0RMZ8
B0RUZ9
B0SYZ3
B0TWF2
B0U1N9
B0U7Z5
B0UU36
B0VBS2
B0VUS1
B0XS72
B0Y6H2
B1GZB9
B1I3Z8
B1I7T0
B1JE35
B1JKS0
B1JUU6
B1KJM4
B1M5Q2
B1VZR5
B1XSZ2
B1Y7I3
B1YHD6
B1YLS1
B1YSF6
B1Z9R9
B2FKL2
B2FL97
B2HGW0
B2I6S4
B2IKP4
B2ISS4
B2JHI7
B2K3W4
B2S5Z0
B2SEF6
B2SIT8
B2SL02
B2UDK8
B2UV44
B2V751
B2VKT4
B3E5V8
B3EH38
B3EMT4
B3GY52
B3PLP1
B3Q0L2
B3Q6M8
B3QM44
B3QUY6
B3W6W9
B4E7A8
B4EWH5
B4RBX4
B4S5K5
B4SE13
B4SLE9
B4UHD1
B5E7M6
B5EBU6
B5ERI3
B5YD05
B5Z8S5
B5ZPY6
B6JG28
B6JNC0
B6SU46
B7HGZ8
B7I0E9
B7IM73
B7JBC1
B7JES7
B7JX56
B7KUV9
B7V608
B8D7H6
B8D972
B8DHB1
B8DM45
B8DZP4
B8EJS2
B8F815
B8FA41
B8FVH5
B8G5C5
B8GJ30
B8GNI1
B8GWP8
B8I0U9
B8IP99
B8JAL5
B8ZN62
B8ZQM2
B9DP50
B9E148
B9IU35
B9JFD7
B9JX63
B9KMV1
B9KXB8
B9LEV9
B9LQ96
B9M5M2
B9MBS3
B9MKD0
C0QR68
C0RJB0
C0ZCE2
C1AQA7
C1AU95
C1C969
C1CG45
C1CMD6
C1CT54
C1D7P3
C1DHY8
C1ELE7
C1KVS8
C3K308
C3LAW1
C3MCF3
C3MPW2
C3MV89
C3N5I8
C3NE52
C3NHL1
C3P3T7
C3PKY4
C4KH54
C4LC91
C4Z111
C4ZI69
C5BPA3
C5D3D7
C6C1D5
C6DGZ7
C6DYM5
D9J0Z7
D9J0Z8
D9J100
O19914
O22820
O22822
O23917
O23918
O24645
O25868
O25869
O27692
O27693
O27698
O28668
O28669
O28670
O60122
O66576
O66585
O66849
O68426
O68608
O69581
O85673
O85674
O85675
O94277
O94582
P00500
P00895
P00896
P00897
P00898
P00899
P00900
P00901
P00902
P00904
P00905
P00906
P00908
P00937
P03947
P03963
P05041
P05328
P05378
P05379
P06531
P06557
P06558
P06559
P07285
P07756
P09575
P09785
P09786
P0CN86
P0CN87
P0CO52
P0CO53
P12320
P12321
P12679
P12680
P14952
P14953
P15395
P17170
P18261
P18267
P18483
P20170
P20409
P20441
P20463
P20574
P20575
P20576
P20579
P20580
P21689
P21690
P22096
P22099
P22101
P23315
P24773
P25170
P26922
P26923
P26924
P26925
P26940
P27629
P27630
P27710
P28819
P28820
P30177
P30525
P30526
P31327
P32068
P32069
P32483
P33974
P33975
P37254
P42387
P42388
P42392
P43761
P43858
P44339
P48261
P50384
P50872
P51362
P52562
P56737
P56995
P57367
P57856
P59415
P66993
P66994
P66995
P66996
P66997
P66998
P66999
P67000
P67002
P70712
P70936
P71381
P73617
P74130
P83788
P83827
P94326
P95646
P96556
P9WFX0
P9WFX1
P9WFX2
P9WFX3
P9WFX4
P9WFX5
P9WN34
P9WN35
Q02000
Q02001
Q02003
Q02166
Q021N5
Q02TB6
Q02YA8
Q03CY0
Q03JB8
Q03WZ9
Q04IY6
Q04R23
Q04ZD2
Q05979
Q06128
Q06129
Q07NF5
Q084N6
Q08653
Q08654
Q0A6E7
Q0AJP9
Q0APU5
Q0B006
Q0BIM7
Q0BJW6
Q0BTY4
Q0C1A1
Q0CPB0
Q0CZX6
Q0HK79
Q0HWI1
Q0I9N0
Q0K6I1
Q0RFI3
Q0SHN1
Q0UIN2
Q0UZK0
Q0VMX5
Q112P2
Q11HU2
Q11PY2
Q123F3
Q12LE4
Q12TL1
Q136D3
Q13TW5
Q15RZ7
Q163Y0
Q16719
Q17ZP2
Q18026
Q18FI8
Q1AU89
Q1B6T7
Q1BSD3
Q1C7P0
Q1CJ26
Q1CRX3
Q1CZH6
Q1DDU5
Q1DZA6
Q1GHJ3
Q1GUW8
Q1GYF5
Q1IG00
Q1IJR5
Q1ITW5
Q1IZP8
Q1LIH4
Q1MGE2
Q1QMJ8
Q1QV38
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Q215B8
Q21MR4
Q21SE7
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Q254S7
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Q2FH67
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Q2H7G2
Q2H9P7
Q2IGV6
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Q2JQ65
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Q2K880
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Q2NA97
Q2NFE4
Q2NT50
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Q2P317
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Q2RT49
Q2S1Z6
Q2S999
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Q2U038
Q2UJE8
Q2W3A9
Q2Y5W9
Q2YRR5
Q30VM1
Q31B38
Q31J09
Q31LB6
Q39JZ6
Q39SQ6
Q3A6L6
Q3ABS0
Q3APT3
Q3AXD5
Q3B2H3
Q3BV40
Q3BYB6
Q3IKY4
Q3IQ38
Q3J897
Q3JNB1
Q3JVD7
Q3K5V3
Q3M4T0
Q3SGS1
Q3SRJ4
Q3Z6G6
Q3ZPN4
Q3ZZ15
Q42440
Q42565
Q44598
Q44602
Q44689
Q44691
Q44695
Q44696
Q44697
Q465F3
Q46L78
Q46WU8
Q47AC6
Q47R55
Q47YC2
Q48NP8
Q494D8
Q49XH5
Q4FM53
Q4J8X7
Q4JWC7
Q4K502
Q4L676
Q4QKA1
Q4UT93
Q4UZF9
Q4WLW5
Q4WPN0
Q4X1D4
Q4ZML2
Q51519
Q51791
Q54Q04
Q57686
Q57690
Q57CZ9
Q58475
Q59QC4
Q5B0H8
Q5BC73
Q5DGJ1
Q5F7H5
Q5F8B4
Q5FNM7
Q5H039
Q5HPH3
Q5KXU8
Q5LBZ5
Q5LRH8
Q5LYI4
Q5M347
Q5N0L1
Q5P2G2
Q5QX82
Q5SH88
Q5V211
Q5V213
Q5V214
Q5V448
Q5V631
Q5V632
Q5WGS4
Q5WKB5
Q5WY74
Q5X6R9
Q5YZ21
Q5ZX98
Q604F8
Q62DC9
Q62M98
Q63AJ0
Q63ED0
Q63QH1
Q63WP4
Q64SX6
Q65I32
Q65TF2
Q66AK2
Q67PJ9
Q6AFI7
Q6AMS5
Q6BI19
Q6CDM0
Q6D4U2
Q6G9J0
Q6HHX7
Q6HLU7
Q6L273
Q6LPA6
Q6LYI4
Q6N5T0
Q6NEC1
Q6RKB1
Q71Z37
Q72HJ6
Q72PD0
Q736W3
Q73BR0
Q73XV3
Q73YM4
Q74AH4
Q750P5
Q764B9
Q7CP78
Q7MM54
Q7N488
Q7NGU2
Q7NW17
Q7RXY2
Q7S332
Q7TTV4
Q7TU90
Q7TV05
Q7TYQ1
Q7UYS5
Q7VCJ6
Q7VU66
Q7W388
Q7WEK7
Q7XUS2
Q81CK0
Q81GG8
Q81PP8
Q81TM1
Q822W6
Q82AK1
Q82Y74
Q845X9
Q84BZ0
Q84BZ1
Q84BZ2
Q84BZ3
Q84BZ4
Q87EX3
Q88A04
Q88QR7
Q88WI3
Q89A29
Q89A30
Q8AAD5
Q8C196
Q8CSN6
Q8D8B4
Q8DI76
Q8DVF6
Q8ECV2
Q8ESU1
Q8F708
Q8FLJ8
Q8G0F5
Q8GMH4
Q8GQN9
Q8KC17
Q8PAD2
Q8PD71
Q8PM33
Q8PQ48
Q8PT97
Q8R9M6
Q8TLP5
Q8TXJ5
Q8U089
Q8UER8
Q8XS00
Q8XVE7
Q8Y6Q3
Q8YHF7
Q8YXQ9
Q8YZP8
Q8ZEG6
Q8ZEG7
Q8ZV45
Q91293
Q92370
Q92411
Q92B78
Q92PS0
Q94GF1
Q971Z7
Q979V5
Q97EF2
Q98ME4
Q9A728
Q9AQM4
Q9CXF0
Q9FJM5
Q9HK06
Q9HPG3
Q9HPG5
Q9HPG6
Q9HS66
Q9I4X3
Q9KCB3
Q9KST2
Q9KST3
Q9KST4
Q9PGT6
Q9RL77
Q9RQ35
Q9RTJ5
Q9RYH5
Q9S358
Q9V1G4
Q9WW00
Q9X6J4
Q9X6J5
Q9X7C5
Q9XAZ0
Q9XJ29
Q9Y8T0
Q9Y8T2
Q9YGB2
Q9YGB3
Q9YGB4
Q9Z4W7
Q9Z4W9
Q9ZER9
Q9ZES2
Q9ZFA8
Q9ZJU5
Q9ZJU6
Q9ZJU7

> <Last Modified>
21 Jan 2016

$$$$



 31 34  0  0  1  0  0  0  0  0 25 V2000
   10.5248   -9.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682   -9.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682  -11.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5248  -11.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6441  -11.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7883  -11.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9573  -11.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9573   -9.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7883   -9.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6441   -9.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7883   -7.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9573   -7.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766   -7.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766   -9.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3326   -9.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0788   -8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3326   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766   -6.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6441   -8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3326   -6.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1263   -4.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5017   -5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6334   -5.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7651   -5.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766  -10.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4892   -6.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8620   -5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8620   -7.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9007   -5.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6407  -12.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953  -11.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 25  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 26  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
  5 30  1  6  0  0  0
  3 31  1  1  0  0  0
M  ZZC   1 1
M  ZZC   2 2
M  ZZC   3 3
M  ZZC   4 4
M  ZZC   5 5
M  ZZC   6 6
M  ZZC   7 7
M  ZZC   8 8
M  ZZC   9 9
M  ZZC  10 10
M  ZZC  11 11
M  ZZC  12 12
M  ZZC  13 13
M  ZZC  14 14
M  ZZC  15 15
M  ZZC  16 16
M  ZZC  17 17
M  ZZC  18 18
M  ZZC  19 19
M  ZZC  20 20
M  ZZC  21 21
M  ZZC  22 22
M  ZZC  23 23
M  ZZC  24 24
M  END
> <ChEBI ID>
CHEBI:16608

> <ChEBI Name>
5alpha-cholest-8-en-3beta-ol

> <Star>
3

> <Definition>
A cholestanoid that is 5<stereo>alpha</stereo>-cholestane substituted by a <stereo>beta</stereo>-hydroxy group at position 3.

> <Secondary ChEBI ID>
CHEBI:12170
CHEBI:20645
CHEBI:2139

> <SMILES>
[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2

> <InChIKey>
QETLKNDKQOXZRP-XTGBIJOFSA-N

> <InChI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1

> <Formulae>
C27H46O

> <Charge>
0

> <Mass>
386.65354

> <IUPAC Names>
(5alpha)-cholest-8-en-3beta-ol

> <Synonyms>
5alpha-cholest-8-en-3beta-ol

> <CAS Registry Numbers>
566-97-2

> <IntEnz Database Links>
EC 1.3.1.72
EC 5.3.3.5

> <LIPID MAPS instance Database Links>
LMST01010096

> <PubChem Database Links>
8144672

> <Rhea Database Links>
RHEA:15281
RHEA:36399
RHEA:46456
RHEA:46852

> <PubMed Citation Links>
5642322

> <UniProt Database Links>
O48962
O75845
O88822
P70245
Q15125
Q55E32
Q60490
Q9FTZ2
Q9JJ46

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  01220711512D          

 20 22  0  0  1  0            999 V2000
    0.9372   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -2.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -1.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -2.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -3.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2062   -3.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -4.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4361   -5.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -6.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -4.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1432   -4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -3.5839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1432   -3.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -2.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:16750

> <ChEBI Name>
guanosine

> <Star>
3

> <Definition>
A purine nucleoside in which guanine is attached to ribofuranose via a <stereo>beta</stereo>-<element>N</element><smallsup>9</smallsup>-glycosidic bond.

> <Secondary ChEBI ID>
CHEBI:42840
CHEBI:42847
CHEBI:42853
CHEBI:471737
CHEBI:5564
CHEBI:14375
CHEBI:24444

> <InChIKey>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <SMILES>
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <Formulae>
C10H13N5O5

> <Charge>
0

> <Mass>
283.24092

> <IUPAC Names>
guanosine

> <Synonyms>
2(3H)-imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one
2-Amino-1,9-dihydro-9-b-D-ribofuranosyl-6H-purin-6-one
2-Amino-1,9-dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one
2-Amino-Inosine
2-amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one
9-b-D-Ribofuranosyl-Guanine
9-beta-D-ribofuranosyl-guanine
9-beta-delta-Ribofuranosyl-Guanine
G
Guanine riboside
Guanine-9-beta-D-ribofuranoside
Guanosin
Guo
Ribonucleoside
Vernine
b-D-Ribofuranoside guanine-9
beta-delta-Ribofuranoside guanine-9
guanosine

> <Beilstein Registry Numbers>
625911

> <CAS Registry Numbers>
118-00-3

> <Gmelin Registry Numbers>
55323

> <DrugBank Database Links>
DB02857

> <IntEnz Database Links>
EC 2.4.2.1
EC 2.4.2.15
EC 3.5.4.15

> <PDBeChem Database Links>
GMP

> <Patent Database Links>
EP0827960
EP1536008
EP1800675
EP1840132
EP1930340
US2001025052
US2003166619
US2004014720
US2004180863
US2005020826
US2005288260
US2007184068
US2007224210
US2007225203
US2007237781
US2007238678
US2007264241
US2007265224
US2007269406
US2007269448
US2008292649
WO2007097991

> <PubChem Database Links>
8144918

> <Reactome Database Links>
R-HSA-109278
R-HSA-109387
R-HSA-109470
R-HSA-109527
R-HSA-109529
R-HSA-109534
R-HSA-109536
R-HSA-109538
R-HSA-109539
R-HSA-112034
R-HSA-5628807
R-HSA-727749
R-HSA-727767
R-HSA-74248
R-HSA-74249

> <Rhea Database Links>
RHEA:12861
RHEA:13233
RHEA:27710
RHEA:27714
RHEA:27862
RHEA:29583
RHEA:30559
RHEA:30771

> <SABIO-RK Database Links>
11042
11043
11901
125
186
187
195
309
321
348
80
81

> <PubMed Citation Links>
10102915
11434576
15116424
15471343
15920424
16325434
17202332
18191898
18549801
19212411
21435378
21500353
21515778
21671255
21774919
22308371
2559771
546939
7877593

> <UniProt Database Links>
A0AJP7
A0B5I5
A0CC46
A0JXT9
A0K5P7
A0KEG6
A0KEG8
A0KG25
A0KN65
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Q8BG71
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Q8BSA9
Q8BWQ4
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Q8CS97
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Q8CWM2
Q8CWS4
Q8CX07
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Q8CXS8
Q8CY26
Q8CY35
Q8CY42
Q8CY56
Q8D632
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Q8DD95
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Q8DPJ7
Q8DUN6
Q8DZL4
Q8E4H7
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Q8EAG8
Q8ERJ2
Q8FBR0
Q8FBX9
Q8FCL1
Q8H4D4
Q8H8N3
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Q8IYT2
Q8K904
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Q8K9U0
Q8KD90
Q8MLZ3
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Q8NNX7
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Q8P1F3
Q8PAG5
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Q8PVT6
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Q8R139
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Q8TGH6
Q8TQQ2
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Q8TVA3
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Q8U2I1
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Q8V2R8
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Q8W4K1
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Q8XC49
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Q8XJP7
Q8Y016
Q8Y0V8
Q8Y6A3
Q8YG65
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Q9VJ79
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Q9X1Q5
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Q9XVS1
Q9Y233
Q9Z244
Q9Z964
Q9ZBS2
Q9ZE37
Q9ZK66
Q9ZKZ2

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  01220821452D          

  7  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  4  2  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <ChEBI ID>
CHEBI:16763

> <ChEBI Name>
2-oxobutanoate

> <Star>
3

> <Definition>
A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group.

> <Secondary ChEBI ID>
CHEBI:11636
CHEBI:19741

> <SMILES>
CCC(=O)C([O-])=O

> <InChI>
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1

> <InChIKey>
TYEYBOSBBBHJIV-UHFFFAOYSA-M

> <Formulae>
C4H5O3

> <Charge>
-1

> <Mass>
101.08070

> <IUPAC Names>
2-oxobutanoate

> <Synonyms>
2-Ketobutanoate
2-Oxobutyrate
2-ketobutyrate
2-oxobutanoate
alpha-ketobutyrate
alpha-oxobutyrate

> <Beilstein Registry Numbers>
3601760

> <Gmelin Registry Numbers>
899148

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 1.1.1.n5
EC 1.2.7.1
EC 2.2.1.6
EC 2.3.3.6
EC 3.5.99.10
EC 3.5.99.7
EC 4.3.1.19
EC 4.4.1.1
EC 4.4.1.11
EC 4.4.1.2

> <PubChem Database Links>
8144911

> <Rhea Database Links>
RHEA:14005
RHEA:14501
RHEA:16933
RHEA:22108
RHEA:23040
RHEA:23800
RHEA:24742
RHEA:24923
RHEA:25767
RHEA:27654
RHEA:28054
RHEA:31151
RHEA:32135
RHEA:32715
RHEA:33223
RHEA:33691
RHEA:36371
RHEA:37259
RHEA:39975

> <SABIO-RK Database Links>
1038
10923
1109
11941
12192
12277
12475
12654
12886
1290
1291
1292
1293
1294
12963
13096
13151
13960
1499
543
6619
6688
6994
6996
7000
7003
7005
7007
7008
7012
7020
7023
7024
7178
7299
7311
749
8040
8163
9561
9592
9610
9979

> <UniProt Database Links>
A0AK88
A0AK91
A0AXI7
A0B5E0
A0B6Y9
A0JXZ6
A0JXZ9
A0K937
A0KEM1
A0KQS4
A0KS32
A0L626
A0L8Q3
A0LF54
A0LSR8
A0M380
A0PMV4
A0PPY3
A0Q0E8
A0Q0E9
A0Q6R5
A0QJC6
A0QMH2
A0QUX7
A0QUX8
A0R066
A0RCL3
A0RQ02
A0RRN7
A0RXE1
A1A0T7
A1AHU3
A1AHU6
A1AS39
A1AS43
A1AW99
A1AWH6
A1B2W3
A1B673
A1BES5
A1BES8
A1JI53
A1JI57
A1K344
A1KAB7
A1KMZ6
A1KU04
A1KUZ8
A1RPG2
A1RRZ8
A1RSI5
A1SAS5
A1SAS8
A1SM84
A1SRU7
A1T6Y9
A1TMA7
A1TRT6
A1TVP2
A1TZ11
A1UE95
A1UT97
A1UVN3
A1V2K2
A1V5Z0
A1V9E1
A1VE41
A1VN04
A1VR98
A1VX91
A1VYZ2
A1W6T4
A1WMU5
A1WTG1
A1WUW3
A2BQQ9
A2BSN6
A2BW57
A2BY22
A2C482
A2CAC6
A2CB87
A2RKQ6
A2RKQ9
A2RWH4
A2S472
A2SAC7
A2SFL0
A2SHM0
A2SLW2
A2SR20
A3CQ86
A3CR42
A3CU68
A3CUF2
A3CXJ5
A3D9T2
A3DIE1
A3DIY3
A3M254
A3MAA0
A3ME84
A3MI87
A3MLQ5
A3MUK8
A3MX05
A3MYG9
A3N3E9
A3N6U9
A3N7K4
A3NKK4
A3NSI6
A3NT91
A3P669
A3PCI2
A3PEE9
A3PH14
A3PRB5
A3PSS2
A3PXP9
A3Q9L6
A4FMQ5
A4FYE4
A4FZM0
A4G341
A4G4H8
A4IRH9
A4IYA1
A4J179
A4JGE3
A4JKV8
A4JN03
A4QDM9
A4QDN4
A4SFC2
A4SFC5
A4SHE9
A4STE2
A4SWN4
A4SXR3
A4TE07
A4TRD9
A4TRE8
A4VPI6
A4VRN4
A4VXL3
A4VXL9
A4W3V8
A4W3W3
A4WG34
A4WG37
A4WLK6
A4WN46
A4WQ93
A4X4A5
A4XHR9
A4XIL7
A4XR11
A4Y036
A4YBI7
A4YEN4
A4YI15
A4YUJ5
A4YZA6
A5CPY3
A5CPY6
A5CWQ3
A5CWZ1
A5EJ46
A5EPB5
A5F449
A5F497
A5FFY3
A5FR35
A5FR44
A5FXD0
A5G1L8
A5G7V3
A5G7V6
A5GMM6
A5GRI8
A5GTE2
A5IJM4
A5IJM5
A5IUJ9
A5IUK2
A5N8V4
A5U713
A5UDY7
A5UE34
A5UHH1
A5UHP2
A5UMJ9
A5UML4
A5UY13
A5V3W3
A5VN43
A5VRC9
A5W952
A5WAG2
A5WD25
A6GWT7
A6L3E7
A6LDP0
A6LPX8
A6LTK6
A6Q182
A6Q461
A6QD02
A6QIQ0
A6QIQ2
A6SVP5
A6SZZ1
A6TGF8
A6TGG1
A6TTL2
A6U3D8
A6U3E1
A6UAW6
A6UD23
A6URV4
A6USF9
A6UUU2
A6UYF6
A6VCE7
A6VIV7
A6VJW0
A6VLE6
A6VLU1
A6W1Q9
A6W216
A6W7N6
A6WTI9
A6WV39
A6WZX5
A7FD26
A7FD32
A7GMU0
A7GNQ7
A7GVT2
A7GXQ8
A7H1A6
A7H4H9
A7HIA1
A7HVZ2
A7HXI4
A7I0D4
A7I439
A7I5I8
A7I7L0
A7IBD6
A7IFE5
A7MQH1
A7NJH8
A7NNA3
A7X4M5
A7X4M9
A7Z5T7
A7Z7B9
A7ZEF1
A7ZTX3
A7ZTX6
A8A6M7
A8A6N0
A8AB39
A8ACS4
A8AVN4
A8ERD8
A8EWJ4
A8FEC5
A8FFW6
A8FJH6
A8FL53
A8G0Z3
A8G4F2
A8G6C6
A8GL54
A8GL60
A8GZD9
A8I679
A8IES7
A8L548
A8L8S7
A8LKN5
A8LS39
A8M5F5
A8M5F9
A8MDY9
A8Z4V6
A8Z4V9
A8ZTQ7
A9A2E4
A9A6N6
A9A7D0
A9AJN1
A9AQJ3
A9AZM5
A9BAQ7
A9BBT2
A9BGP6
A9BME9
A9GW78
A9GZJ4
A9IGJ3
A9ILS3
A9IW67
A9KQ65
A9KT71
A9L621
A9M177
A9M637
A9M6V2
A9MJN4
A9MXE2
A9MXE7
A9R8F3
A9R8G1
A9VPN7
A9VZF3
A9WC26
A9WF68
A9WP05
A9WP08
B0BS03
B0BTD3
B0CE35
B0CEN4
B0CHG8
B0CIL1
B0JJP7
B0JRP2
B0K0Y0
B0KAH3
B0KHU2
B0KN82
B0RIN3
B0RIN6
B0RMB4
B0RP32
B0SCQ5
B0SL33
B0T4Y1
B0TCQ9
B0TJR3
B0TZC0
B0U281
B0U8N5
B0UGM0
B0UW18
B0UWE8
B0V5G8
B0VAE1
B0VKP5
B0VQ11
B1GYS7
B1HR99
B1I250
B1I9N6
B1I9U2
B1IWC4
B1IWX5
B1J2D7
B1J2M0
B1JQ26
B1JQ32
B1JVQ4
B1K774
B1KQ88
B1L8U4
B1L8U5
B1LLU6
B1LLU9
B1LXF3
B1VG26
B1VSL0
B1VZ72
B1WNP1
B1WTN3
B1X9Z0
B1XL20
B1XUJ0
B1XVE9
B1XYB1
B1Y816
B1Y9N6
B1YBN8
B1YTS0
B1YYR8
B1ZI53
B2FMH4
B2GFJ7
B2GLR9
B2HTC8
B2I2H6
B2I699
B2IHY4
B2IJH6
B2ILY8
B2IN52
B2J2U6
B2J456
B2JDN9
B2JZH0
B2JZH8
B2S6K5
B2S7Z5
B2SH83
B2SK80
B2SNG5
B2T2D1
B2TBV3
B2TIR2
B2TIR4
B2TU17
B2TU20
B2U7S3
B2UGM5
B2UR52
B2URB8
B2USG1
B2UYT6
B2UYT8
B2V7F0
B2VAB3
B2VG69
B2VI72
B3E5X4
B3E5X8
B3EHP0
B3EHP3
B3EKV1
B3GZT6
B3PIW6
B3PK17
B3PT89
B3PWV1
B3Q6A0
B3QCW2
B3QMA2
B3QSP0
B3QSP3
B3R3V4
B4E5N5
B4EJA6
B4F1U3
B4F1U6
B4RG67
B4S1X4
B4S6N3
B4SDK2
B4SDK7
B4SMU1
B4SZ17
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> <Last Modified>
21 Jan 2016

$$$$

  Marvin  10020612392D          

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    5.0965   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
 22  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 12  1  0  0  0  0
 12 24  1  0  0  0  0
 24  9  1  0  0  0  0
  9 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 14  1  0  0  0  0
 20 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 18 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 26  1  0  0  0  0
 26 28  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  1  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:16827

> <ChEBI Name>
corticosterone

> <Star>
3

> <Definition>
A 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands.

> <Secondary ChEBI ID>
CHEBI:41361
CHEBI:3891
CHEBI:14022
CHEBI:19131
CHEBI:57911

> <InChI>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO

> <InChIKey>
OMFXVFTZEKFJBZ-HJTSIMOOSA-N

> <Formulae>
C21H30O4

> <Charge>
0

> <Mass>
346.46050

> <IUPAC Names>
11beta,21-dihydroxypregn-4-ene-3,20-dione

> <Synonyms>
(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione
(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13S,14S,17S)-17-glycoloyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
11,21-Dihydroxypregn-4-ene-3,20-dione
11,21-Dihydroxyprogesterone
11-Hydroxycorticoaldosterone
11beta,21-dihydroxyprogesterone
17-deoxycortisol
4-Pregnene-11 Corticosteron
corticosterone

> <Beilstein Registry Numbers>
2339601

> <CAS Registry Numbers>
50-22-6

> <IntEnz Database Links>
EC 1.14.15.5

> <LIPID MAPS instance Database Links>
LMST02030186

> <Patent Database Links>
EP1438962
EP1920773
US2003023104
US2004142904
US2007184114
US2007196350
US2007197774
US2008014642
US2008255073
WO2007101005
WO2007103162

> <PubChem Database Links>
8143631

> <Reactome Database Links>
R-HSA-193995
R-HSA-194017
R-HSA-6785245

> <Rhea Database Links>
RHEA:11872
RHEA:42200
RHEA:42204
RHEA:46104
RHEA:46664

> <SABIO-RK Database Links>
10629
11541
11547
3599
3602

> <PubMed Citation Links>
10360442
10438974
10712435
11082965
11120596
11448093
11641112
15389682
15797311
15833364
16817814
223358
24446162
570600
6853674

> <UniProt Database Links>
A5PJS2
O18765
O77667
P01376
P01377
P07468
P07469
P08235
P08909
P12838
P15392
P15393
P15539
P16232
P18405
P19099
P22199
P24008
P28335
P30099
P30100
P31213
P31214
P34968
P35347
P47819
P51975
P71592
P79404
P80223
P97720
Q28891
Q28892
Q29131
Q3YC04
Q4JM28
Q5G862
Q5IS66
Q60F97
Q64658
Q68FF9
Q6R0J2
Q8K1M5
Q8QHI2
Q8VII8
Q91573
Q99N99
Q9BDJ7
Q9N0W8
Q9Z0G8

> <Last Modified>
25 Feb 2016

$$$$

  Mrv0541 01221415402D          

 19 21  0  0  0  0            999 V2000
    4.9453    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -0.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -1.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -1.9100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2143   -2.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -3.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4442   -4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963   -4.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838   -2.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1513   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    1.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
 17  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:17172

> <ChEBI Name>
2'-deoxyguanosine

> <Star>
3

> <Definition>
A purine 2'-deoxyribonucleoside having guanine as the nucleobase.

> <Secondary ChEBI ID>
CHEBI:42667
CHEBI:42987
CHEBI:42867
CHEBI:42874
CHEBI:4412
CHEBI:19244
CHEBI:14116
CHEBI:23624

> <InChI>
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1

> <SMILES>
Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1

> <InChIKey>
YKBGVTZYEHREMT-KVQBGUIXSA-N

> <Formulae>
C10H13N5O4

> <Charge>
0

> <Mass>
267.24130

> <IUPAC Names>
2'-deoxyguanosine

> <Synonyms>
2'-Deoxy-Guanosine
2'-deoxyguanosine
2-Deoxyguanosine
2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one
9-(2-Deoxy-b-D-erythro-pentofuranosyl)-Guanine
9-(2-Deoxy-b-D-erythro-pentofuranosyl)guanine
9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-Guanine
9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)guanine
9-(2-deoxy-beta-D-erythro-pentofuranosyl)-guanine
Desoxyguanosine
Guanine deoxyriboside
guanine deoxy nucleoside

> <CAS Registry Numbers>
961-07-9

> <BioModels Database Links>
BIOMD0000000015

> <IntEnz Database Links>
EC 2.4.2.1
EC 2.7.1.113
EC 3.1.5.1

> <Patent Database Links>
EP1840132
US2007265224
WO2006103677

> <PubChem Database Links>
8143666

> <Reactome Database Links>
R-HSA-109387
R-HSA-109470
R-HSA-109671
R-HSA-112034
R-HSA-74207
R-HSA-74248
R-HSA-74249

> <Rhea Database Links>
RHEA:15193
RHEA:19201
RHEA:27738
RHEA:29379

> <SABIO-RK Database Links>
11902
125
12946
12950
13270
13383
13384
13385
195
232
279
304
324
348
360
80
81
8204
90

> <PubMed Citation Links>
10102915
11026616
11525870
11528234
11592983
11732622
12084452
12209966
12424330
12898156
15073048
16111881
16131572
16251187
1637681
16613999
16766390
22308371
6765955
7697806
8564935
8575417
9288892

> <UniProt Database Links>
A0R3C4
A1A4Q9
A1A7K6
A1JJQ7
A4TPX3
A4W6Q7
A6T4W4
A7FM03
A7MGS4
A7ZHQ2
A7ZWA8
A8ALC8
A8G9V4
A9MPK1
A9R1D9
B1IQI0
B1JK16
B1LGW3
B1XD30
B2K554
B2U304
B4TXR2
B5BL88
B5R3H2
B5RHE6
B5Y1K9
B5Z0E0
B6HZD6
B7LGM2
B7LWC1
B7M1A1
B7MBE3
B7MP22
B7N829
B7NIC3
B7UIK7
C4ZRQ3
O31749
P09184
P0AFF2
P0AFF3
P0C1F9
P0C1G0
P15723
P27707
P37530
P40733
P43346
P45563
P48769
P49058
P96379
Q04049
Q0T846
Q0TLH1
Q16854
Q1C3X8
Q1CLU0
Q1RG28
Q2V8X7
Q325X9
Q3MHR2
Q54UT2
Q57T47
Q59435
Q59827
Q5PD54
Q66EE5
Q6P3D0
Q6TEC1
Q74HC2
Q74HC3
Q83MD6
Q8FL13
Q8X8Y9
Q8Z9B1
Q8ZBM5
Q96DE0
Q9I4L1
Q9QX60
Q9XZT6

> <Last Modified>
21 Apr 2016

$$$$

  Marvin  09170810432D          
                
  8  7  0  0  0  0            999 V2000
    0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2964    0.0000 R#  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
M  RGP  1   8   1
M  STY  1   1 SUP
M  SAL   1  1   8
M  SBL   1  1   7
M  SMT   1 ACP
M  END
> <ChEBI ID>
CHEBI:17330

> <ChEBI Name>
carboxyacetyl-[acyl-carrier protein]

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:6662
CHEBI:14566

> <SMILES>
OC(=O)CC(=O)S[*]

> <Formulae>
C3H3O3SR

> <Charge>
0

> <Mass>
119.11900

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <PubChem Database Links>
53801096

> <SABIO-RK Database Links>
11307
11308
11400
11401
4051
4382
4590
4595
4598
4601
4606

> <UniProt Database Links>
A0AKV5
A0K5U6
A0L3L9
A0PLS8
A0PXB6
A0QLF3
A0RMK8
A1A9Y5
A1B364
A1BJA1
A1JN67
A1K5Y5
A1KG10
A1KRY9
A1STW1
A1TLD7
A1U0E3
A1USI9
A1V6D0
A1VEK1
A1VRU7
A1VY47
A1WAX8
A1WMX5
A1WVM4
A2BUB2
A2RCX0
A2RM32
A2S9Y2
A3CQ60
A3DBD7
A3MM55
A3N232
A3NBU2
A3NXM9
A3PAK3
A3PJ64
A4G5P1
A4G6T2
A4JCP8
A4SCL4
A4SGV9
A4SVV4
A4TLS3
A4VXD4
A4W3N0
A4W9A5
A4WTT9
A4XJW0
A4YW84
A5CWU7
A5EKG5
A5EXD7
A5FV65
A5GP11
A5GQJ2
A5I7X8
A5IRG0
A5N4E1
A5TZR3
A5UFW1
A5UWI7
A5VC86
A5VK78
A5VPV8
A6KXK3
A6LEP7
A6LSC2
A6QBY0
A6QFJ3
A6SXP9
A6T7F1
A6U089
A6U7Q5
A6UYW3
A6VQV2
A6W0X8
A6X1X8
A7FH25
A7FPM6
A7GJJ9
A7GSD9
A7H054
A7H541
A7I3D6
A7MFQ4
A7NK75
A7X0K2
A7ZC01
A7ZKJ4
A7ZZ48
A8AHY1
A8AYW5
A8ERJ6
A8EZX3
A8F2R3
A8FBX4
A8FKB7
A8G2E1
A8GD17
A8GPW1
A8GTP2
A8GY06
A8LLT4
A8YXS0
A8Z088
A9BNK6
A9IIH4
A9IVB4
A9KEA1
A9M142
A9MAF6
A9MGC9
A9N5L3
A9NBY3
A9NFF0
B0BV80
B0CE67
B0CLA2
B0JXE2
B0UUZ0
B1I9L1
B1IHN1
B1IUH4
B1JYA0
B1KU74
B1MKD7
B1XTK6
B2A2M5
B2G7L1
B2GFZ7
B2HRM4
B2IAI0
B2ILW2
B2JFI9
B2RH63
B2S524
B2U968
B2US32
B3CML1
B3PI89
B3R213
B4RJI1
B4S687
B4U1B3
B5E7F8
B5XHY5
B5Z9X2
B6IMR5
B6J1I6
B6J8E5
B6JKD5
B6YS41
B7GHW9
B7V4R0
B8DJG1
B8FRS6
B8GSX7
B8ZLI3
B9DVE9
B9DY04
B9JCY9
B9JV87
B9MDQ9
C0M7U3
C0ME18
C0QPF4
C0RIB3
C0Z787
C1AKL3
C1C5F4
C1CCI2
C1CIR8
C1CPS7
C1D0N4
C1D5S5
C1DCE8
C1FNK7
C3KWF7
C4K5L7
C5BMZ8
C5CSE2
C6CWS7
C6V598
D2T333
D5DIV9
D8MPW4
D9SJ16
E1WTS2
E3G327
E3H9W1
E3HCT1
E4QJB8
E4TI44
E6SRF9
O06898
O06924
O06926
O06927
O07600
O24994
O34746
O54151
O67185
O84242
O85139
P0A3C5
P0A3C6
P0A575
P0A6R0
P0A6R1
P0A6R2
P0DB00
P0DB01
P12999
P20582
P30790
P31176
P36571
P40804
P43711
P45249
P49243
P49244
P49245
P51196
P59813
P59814
P64112
P64113
P64115
P64116
P64117
P68795
P72392
P73951
P99159
P9WNG2
P9WNG3
Q01QV9
Q02QG7
Q030J8
Q03M55
Q03RV2
Q04AU8
Q04DM7
Q04M58
Q07510
Q0A8R5
Q0AIS4
Q0AVV3
Q0BTE0
Q0C312
Q0I0V6
Q0K8L9
Q0STU9
Q0T5U5
Q0TIY3
Q0TRH0
Q0VMD3
Q114K0
Q11J83
Q126I8
Q15TZ6
Q164C9
Q17YQ2
Q18B40
Q1AW87
Q1BXV4
Q1C6M8
Q1CI19
Q1CUV9
Q1GAG1
Q1GI69
Q1GT90
Q1IQ32
Q1J198
Q1J582
Q1JA87
Q1JFD2
Q1JKE0
Q1LT37
Q1MIS6
Q1RD66
Q1RKA5
Q1XDU1
Q21FY5
Q21XP4
Q24U40
Q28RG1
Q2FI93
Q2FZS0
Q2G5S1
Q2GDD8
Q2GH17
Q2KUK5
Q2KXN6
Q2N925
Q2NU42
Q2P7B9
Q2RTS8
Q2SBD7
Q2SXU7
Q2W4R7
Q2Y9Y6
Q2YA46
Q2YNB9
Q2YWV3
Q30PN6
Q30YM1
Q31D45
Q31N84
Q31ZE6
Q32EV1
Q38XG4
Q39I86
Q3AQ09
Q3B172
Q3B6K8
Q3BWI9
Q3IBW0
Q3J365
Q3JQ65
Q3K338
Q3KMC3
Q3M9J4
Q3SIM4
Q3YRP7
Q3Z326
Q46HN8
Q46Z05
Q47C02
Q48RR7
Q492Q4
Q49WB6
Q4L4Z3
Q4QP30
Q4UK49
Q4URQ0
Q54206
Q57DX4
Q57QG4
Q5E409
Q5F4X5
Q5FFP2
Q5GS22
Q5HAV9
Q5HHA2
Q5HQI2
Q5HWE3
Q5L1U1
Q5LQJ5
Q5M184
Q5M5S1
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Q5P0D6
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Q5PGU1
Q5XAE0
Q5ZT34
Q606L3
Q609U9
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Q63S83
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Q71XG3
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Q8EDH1
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Q8ERU6
Q8G1E0
Q8KAP2
Q8NXE2
Q8PBV1
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Q8R9V7
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Q929H1
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Q9A8I4
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Q9JXR6
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Q9KET5
Q9KLJ3
Q9KQH5
Q9PCG4
Q9PIH1
Q9PKF5
Q9PMZ6
Q9RT22
Q9RT23
Q9Z4Y5
Q9Z8P0
Q9ZBV4
Q9ZCH1
Q9ZMN0

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  03250815312D          

  7  6  0  0  1  0            999 V2000
    0.0000   -0.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  6  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:17378

> <ChEBI Name>
D-glyceraldehyde

> <Star>
3

> <Definition>
The <stereo>D</stereo>-enantiomer of glyceraldehyde.

> <Secondary ChEBI ID>
CHEBI:12982
CHEBI:39973
CHEBI:21025
CHEBI:4186

> <InChI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1

> <SMILES>
[H]C(=O)[C@H](O)CO

> <InChIKey>
MNQZXJOMYWMBOU-VKHMYHEASA-N

> <Formulae>
C3H6O3

> <Charge>
0

> <Mass>
90.07794

> <IUPAC Names>
(2R)-2,3-dihydroxypropanal

> <Synonyms>
(2S)-2,3-dihydroxypropanal
D-(+)-glyceraldehyde
D-glyceraldehyde

> <Beilstein Registry Numbers>
1720474
5726453

> <CAS Registry Numbers>
453-17-8

> <IntEnz Database Links>
EC 1.1.1.372
EC 1.1.1.72
EC 1.2.1.89
EC 1.2.99.8
EC 2.2.1.11
EC 2.7.1.28
EC 4.1.2.51

> <Patent Database Links>
EP1894577

> <PubChem Database Links>
8144163

> <Reactome Database Links>
R-HSA-70342
R-HSA-70349

> <Rhea Database Links>
RHEA:13941
RHEA:23592
RHEA:30027
RHEA:30783
RHEA:30851
RHEA:32259
RHEA:35583
RHEA:36047
RHEA:40163
RHEA:46116

> <SABIO-RK Database Links>
10518
12016
12969
13633
1853
274
395
579
6749
6774
6925
7014
7074
7075
7330
7705
8104
9114

> <UniProt Database Links>
A0AIG6
A0AJ20
A0AJ79
A0AJ80
A0AKA1
A0AKV8
A0AL52
A0ALD9
A0ALE0
A0ALE2
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B4RCL1
B4RGW0
B4RIY7
B4RJ66
B4RJV8
B4RMD8
B4RNW6
B4RPR1
B4RVU5
B4RVY8
B4RWC5
B4RX40
B4RX41
B4RZM6
B4S1J4
B4S487
B4S616
B4S6D0
B4S6H5
B4S6S2
B4S9B0
B4SBF7
B4SEI0
B4SEN7
B4SGB2
B4SH30
B4SHF6
B4SPL6
B4SQT8
B4SQU8
B4SR86
B4SRY7
B4STV2
B4SWR4
B4SY97
B4SZH5
B4T049
B4T0S7
B4T0V8
B4T1R5
B4T483
B4T4I9
B4T5H1
B4T5H2
B4T6B9
B4T6C0
B4T6X1
B4T6X2
B4T8R3
B4TA81
B4TC26
B4TCK0
B4TCL7
B4TCP9
B4TDK4
B4TFZ1
B4TGZ9
B4TH18
B4THF3
B4THF4
B4TIX9
B4TIY0
B4TJK8
B4TJK9
B4TMA2
B4TPS6
B4TPU2
B4TQG9
B4TQN8
B4TQR7
B4TTY5
B4TU55
B4TV38
B4TV39
B4TWB0
B4TWB1
B4TX38
B4TX39
B4U0D8
B4U0W3
B4U1Y5
B4U2B8
B4U2M2
B4U2S5
B4U3U0
B4U4L6
B4U616
B4U8G5
B4U8P1
B4U9X7
B4UDM8
B4UEJ2
B4UHE7
B4UHF5
B4ULW4
B5BAL1
B5BC52
B5BDB0
B5BF02
B5BFN4
B5BFN5
B5BGG5
B5BGG9
B5BIC0
B5BIC1
B5BIK9
B5BJI2
B5BJJ8
B5BJM7
B5BJU4
B5DGM7
B5DGQ7
B5E1U9
B5E379
B5E3L5
B5E3Z8
B5E4P1
B5E4T0
B5E6L7
B5E706
B5E7M2
B5E7M3
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B5EBB8
B5EC38
B5ED52
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B5EF41
B5EGF2
B5EK17
B5EK18
B5EPM7
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B5EXG3
B5F050
B5F0P6
B5F0R2
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B5F4N9
B5F543
B5F5J4
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B5F9T5
B5FA98
B5FAF9
B5FBG6
B5FBT1
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B5FDB7
B5FFX7
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B5FGI2
B5FHY5
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B5FN00
B5FP39
B5FPR2
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B5FTC5
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B5FU65
B5FU66
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B5QX14
B5QX43
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B5R3B7
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B5R6M4
B5R6M5
B5R6S3
B5R739
B5R7S0
B5R9W3
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B5RE30
B5RE31
B5REK6
B5REK7
B5RF58
B5RF90
B5RFA9
B5RFZ8
B5RKV4
B5RKV5
B5RLS2
B5RMK4
B5RQ00
B5RQN4
B5RQN5
B5RRF1
B5XID8
B5XIF1
B5XII4
B5XJM0
B5XKI2
B5XKM7
B5XLV6
B5XM69
B5XMM1
B5XT02
B5XT03
B5XUB7
B5XUB8
B5XV19
B5XW18
B5XY03
B5XZ23
B5XZ40
B5XZB2
B5Y0X1
B5Y264
B5Y277
B5Y7Q7
B5Y7V3
B5Y8I0
B5Y9V1
B5YD09
B5YE06
B5YE95
B5YE97
B5YF30
B5YHV2
B5YL53
B5YQB9
B5YRF2
B5YS22
B5YS30
B5YV42
B5YV43
B5YZ53
B5YZ57
B5YZP0
B5YZP1
B5Z0C4
B5Z3E3
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B5Z8G1
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B5ZNA1
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B5ZQY2
B5ZS68
B5ZV70
B5ZV71
B5ZWT2
B6EIA7
B6EJA2
B6EJA3
B6EKL8
B6ELK8
B6EMS4
B6EMW1
B6EMW2
B6ENG3
B6EPI8
B6ERE2
B6HYT6
B6HZM1
B6I1K5
B6I1L2
B6I3S5
B6I4Q8
B6I4R2
B6I5N7
B6I6H5
B6I6M8
B6I6P3
B6I761
B6I7Q9
B6I9X4
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B6IPE0
B6IQ30
B6IRB5
B6IWR7
B6IYD3
B6J0K9
B6J3X4
B6J4X4
B6J6S3
B6J7I2
B6JCI9
B6JCP2
B6JCP3
B6JFY2
B6JFZ2
B6JN06
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B6JNZ3
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B6JPU4
B6YQ32
B6YQN5
B6YR34
B6YRU5
B6YRV5
B6YSU5
B6YT45
B6YUB8
B6YUU0
B6YWL5
B7GGT1
B7GHQ9
B7GL26
B7GL27
B7GQU7
B7GTK2
B7GUR7
B7GWQ5
B7H1F6
B7H227
B7H2H4
B7H3N8
B7H7P4
B7HB48
B7HBD4
B7HED2
B7HED4
B7HED5
B7HFB3
B7HH01
B7HH02
B7HIT0
B7HMQ9
B7HNU0
B7HRN9
B7HS46
B7HTY6
B7HW52
B7HW54
B7HW55
B7I0F2
B7I0F3
B7I3R5
B7I501
B7I8K2
B7I918
B7IBR9
B7IDG7
B7IDT4
B7IE29
B7IFN4
B7IHA8
B7IJZ8
B7IM76
B7IM77
B7IMR7
B7IP20
B7IP22
B7IP23
B7IS80
B7IX37
B7IXG8
B7J0H6
B7J0Z1
B7J0Z2
B7J1R2
B7J2L3
B7J4S8
B7J4S9
B7J6R4
B7J7U7
B7JBC8
B7JDF6
B7JET1
B7JFG3
B7JFG5
B7JFG6
B7JJK4
B7JM28
B7JPK2
B7JRX2
B7JUF5
B7JUK2
B7JVE4
B7JVJ6
B7JW48
B7K189
B7K8P2
B7K9Q5
B7KAF7
B7KGG1
B7KIT8
B7KJ74
B7KL10
B7KL24
B7KNP6
B7KNX9
B7KRB4
B7KSK7
B7L1H4
B7L492
B7L493
B7L654
B7L836
B7L9W7
B7LA13
B7LAF6
B7LAX0
B7LEJ8
B7LEM7
B7LEP1
B7LFI3
B7LH67
B7LH72
B7LK04
B7LK34
B7LKZ8
B7LMG7
B7LMU4
B7LMV1
B7LNS1
B7LNT7
B7LPD5
B7LQ20
B7LS19
B7LS20
B7LVC6
B7LVC9
B7LWP5
B7LXJ5
B7LXU3
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B7LY16
B7LY17
B7LYU4
B7M038
B7M045
B7M3Q9
B7M476
B7M477
B7M4I1
B7M6B8
B7M6W7
B7M6X0
B7M7T4
B7MB55
B7MB62
B7MD78
B7MEF0
B7MEF1
B7MGB3
B7MGL2
B7MI48
B7MI51
B7MJ15
B7ML76
B7ML77
B7MLA0
B7MMA9
B7MNI8
B7MNK4
B7MPN9
B7MQD5
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B7MZ75
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B7N0S6
B7N1Z6
B7N2Q7
B7N2V7
B7N362
B7N473
B7N474
B7N715
B7N7H3
B7N8X3
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B7NCC5
B7NCC6
B7NDB8
B7NDC5
B7NF09
B7NFL3
B7NFL6
B7NFW8
B7NH49
B7NH70
B7NHY6
B7NJ77
B7NKK3
B7NKL0
B7NNH7
B7NPN7
B7NPN8
B7NQZ2
B7NRZ0
B7NU88
B7NU91
B7NV69
B7NVN0
B7NVN1
B7NW61
B7NW76
B7UFB2
B7UFB3
B7UHJ5
B7UHW9
B7UJ30
B7UJ37
B7UJP3
B7ULM8
B7UNN6
B7UPI6
B7UR09
B7UR66
B7UR67
B7UWP0
B7V0S0
B7V1E4
B7V1G0
B7V4D9
B7V7R4
B7V7V4
B7VGU7
B7VGU8
B7VHQ4
B7VI73
B7VJA1
B7VJF8
B8CJP6
B8CKG9
B8CKI4
B8CLM6
B8CS19
B8CSD3
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B8CU40
B8CU41
B8CYG0
B8D1K5
B8D2I3
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B8D7J7
B8D7J8
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B8D7Y0
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B8D894
B8D8D7
B8D8P5
B8D970
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B8D996
B8D9J5
B8D9M8
B8D9P1
B8DA86
B8DBT6
B8DD98
B8DDA1
B8DFA5
B8DHB4
B8DHB5
B8DHH7
B8DJI3
B8DLN4
B8DPM3
B8DTI9
B8DZP8
B8E0F1
B8E0W1
B8E200
B8E247
B8E2D3
B8E2R2
B8E5U4
B8E5U5
B8E6P4
B8E8T1
B8EAU7
B8EFD7
B8EFD8
B8EJT3
B8EML2
B8ENL8
B8F3A4
B8F5J4
B8F5Q3
B8F632
B8F671
B8F8G9
B8F8L5
B8FA37
B8FH38
B8FJP4
B8FK51
B8FKT4
B8FQ45
B8FUK9
B8FZ81
B8G1G1
B8G4H3
B8G5G4
B8GAA4
B8GAX5
B8GBF7
B8GFF8
B8GFN7
B8GMX9
B8GN62
B8GP44
B8GQ75
B8GQE5
B8GW68
B8GXC4
B8GY92
B8GYN6
B8H4J9
B8H661
B8H6D3
B8H7M5
B8H7N3
B8HCQ9
B8HEU5
B8HH36
B8HPH2
B8HQY9
B8HVP2
B8HVV6
B8HWL8
B8HXQ5
B8HXS4
B8I4U1
B8I9V8
B8IPW1
B8J160
B8J467
B8J4D3
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B8JAM9
B8JBD5
B8JFY1
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B8ZKS3
B8ZLX5
B8ZM52
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B8ZQ64
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B8ZRC1
B8ZT86
B8ZT93
B8ZTZ5
B8ZUP2
B8ZUQ2
B9DJJ6
B9DJJ9
B9DL85
B9DMC3
B9DN94
B9DP27
B9DRR9
B9DS93
B9DSA4
B9DU93
B9DUS6
B9DVS0
B9E0C8
B9E104
B9E151
B9E152
B9E4U5
B9E6B1
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B9E8I5
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B9IU38
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B9K6R9
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B9K857
B9KA91
B9KEN0
B9KFD9
B9KKW2
B9KMG7
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B9KQU4
B9KRX7
B9KYT9
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B9L1L6
B9L7U3
B9L8C3
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B9LBA2
B9LHK4
B9LKB2
B9LM50
B9LPW6
B9LR64
B9LSK0
B9M1X7
B9M2C3
B9M3M1
B9M5A2
B9M7D5
B9MDC2
B9MDL9
B9MEQ4
B9MEU8
B9MEZ2
B9MI90
B9MJS9
B9MKC6
B9MS47
C0M6K5
C0M7L5
C0M8R8
C0M8V6
C0M940
C0M9B0
C0MCW5
C0MF22
C0MG52
C0MGJ9
C0MGU8
C0MH89
C0PWW0
C0PXD5
C0PY46
C0PZ24
C0Q3N3
C0Q3N4
C0Q414
C0Q463
C0Q4C6
C0Q7U7
C0Q8F5
C0Q9Z7
C0QI43
C0QIA5
C0QL01
C0QMA1
C0QPV2
C0QQX4
C0QRV6
C0QV47
C0QVC8
C0R4J5
C0R5N4
C0RF56
C0RFZ2
C0RFZ4
C0RH03
C0RHE3
C0RJA3
C0RMJ1
C0Z6L3
C0Z6L6
C0Z7W7
C0Z838
C0ZB54
C0ZC10
C0ZYV9
C0ZZF3
C1A306
C1A7Y3
C1AFE1
C1AKF6
C1AKG7
C1ALT2
C1AM14
C1AN82
C1AN93
C1ANN5
C1AWW0
C1AY93
C1AZ61
C1B4L7
C1C5M3
C1C6H7
C1C6M8
C1C7C0
C1C7G0
C1C8P5
C1C965
C1C966
C1CCP3
C1CDJ0
C1CDP4
C1CEB3
C1CEF2
C1CFM7
C1CG41
C1CG42
C1CIZ1
C1CJT2
C1CJY4
C1CKJ0
C1CKT7
C1CLZ5
C1CMD2
C1CMD3
C1CQ04
C1CRA6
C1CRM6
C1CRZ7
C1CS48
C1CSS1
C1CT50
C1CT51
C1CV29
C1CWW2
C1CXJ3
C1D702
C1D9S8
C1DAI5
C1DAW8
C1DCC3
C1DDB1
C1DH66
C1DH67
C1DKE9
C1ELF0
C1ELF1
C1EQH0
C1EUQ5
C1EUU3
C1EZA0
C1EZA3
C1F1M9
C1F2H6
C1F3C4
C1F9E6
C1FL18
C1FM55
C1FN33
C1FQW3
C1FQW6
C1KVL8
C1KVS4
C1KVS5
C1KWT9
C1KXG0
C1KY94
C1KY97
C1L056
C1L2S1
C3K249
C3K2R1
C3K3F1
C3K568
C3KTY4
C3KV06
C3KVW7
C3KYR4
C3KZ49
C3L6K8
C3L8X8
C3LAV7
C3LAV8
C3LDI0
C3LDI3
C3LIE5
C3LJV1
C3LLL5
C3LLL6
C3LQC2
C3LQZ0
C3LR68
C3LRA6
C3LTD9
C3LVN8
C3M9S7
C3MB99
C3MBA0
C3MBJ9
C3MBY8
C3MIJ2
C3MPU0
C3MQN0
C3MQZ8
C3MUV2
C3MWN0
C3MWY6
C3MZ46
C3N5G6
C3N6F0
C3N766
C3NE30
C3NEV8
C3NGG9
C3NGT6
C3NHN3
C3P0A3
C3P0A6
C3P3U0
C3P3U1
C3P786
C3P7V6
C3PAI8
C3PAW8
C3PFA7
C3PG40
C3PI20
C3PKY7
C4K389
C4K4G2
C4K4K1
C4K6M7
C4K7E1
C4K8I7
C4KH32
C4KHW5
C4KIC4
C4KYW2
C4L415
C4L5H4
C4L5H7
C4L8P1
C4L9J3
C4LBR1
C4LC88
C4LC89
C4LE53
C4LEQ5
C4LHE0
C4LHL7
C4LIR6
C4LLD4
C4XI54
C4XIQ5
C4XLR9
C4XST3
C4Z135
C4Z1M9
C4Z3P0
C4ZF71
C4ZR44
C4ZR47
C4ZSH9
C4ZSI0
C4ZT63
C4ZT77
C4ZTH7
C4ZTV3
C4ZXS6
C4ZYW9
C4ZZT2
C5A083
C5A0J7
C5A0W2
C5A1P4
C5A2S7
C5A366
C5A4S1
C5A5R8
C5B6Z1
C5B7L0
C5B8X2
C5BAU7
C5BC26
C5BCH9
C5BDB6
C5BDB7
C5BEL3
C5BHJ2
C5BJ25
C5BLR8
C5BNR1
C5BTP7
C5BV35
C5C093
C5C987
C5C9E5
C5CBP5
C5CGH2
C5CPN2
C5CSV6
C5CWV9
C5CZC3
C5D3D3
C5D467
C5D4T6
C5D663
C5D7M1
C5D7M4
C5D9P4
C6A0Y7
C6A312
C6BSL8
C6BUI7
C6C0W4
C6C1D1
C6DB37
C6DCF6
C6DDJ5
C6DEP1
C6DFH7
C6DFH8
C6DFP4
C6DGZ4
C6DGZ5
C6DHK2
C6E082
C6E1P3
C6E471
C6E5H7
C6E639
C6E770
D5AV94
D5DNA8
D5DVF4
E0J5J4
E6ER18
F1RKQ4
F4IW47
F9VPG1
I0J1J1
I2BA89
K0BE10
O00852
O00869
O00871
O00940
O01360
O02608
O02609
O02611
O02654
O04499
O05118
O05625
O08308
O08309
O08333
O09452
O13507
O13831
O13902
O14556
O16027
O20250
O22018
O22567
O22765
O24246
O25121
O25781
O26149
O26518
O26909
O27090
O27120
O27121
O27520
O27628
O27696
O27697
O28523
O28542
O28672
O28673
O28847
O28965
O29028
O29119
O29133
O30853
O30885
O32513
O32755
O32756
O32757
O32848
O33106
O34425
O34529
O42259
O42700
O42938
O43026
O44006
O44104
O44105
O48737
O50046
O51312
O51323
O51401
O51602
O51672
O52191
O52402
O52631
O52632
O52633
O54288
O57391
O57479
O57672
O57693
O57742
O57840
O58965
O59265
O59494
O59536
O59605
O59618
O59841
O60017
O60101
O60218
O61471
O62619
O65595
O65735
O66519
O66520
O66540
O66686
O66778
O66820
O66923
O67036
O67161
O67409
O67502
O67605
O67642
O68283
O68428
O68429
O68816
O68905
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Q9ZKT0
Q9ZM94
Q9ZMN8
Q9ZMQ6
Q9ZMS6
Q9ZU52
Q9ZW34

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  11070615052D          

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <ChEBI ID>
CHEBI:17544

> <ChEBI Name>
hydrogencarbonate

> <Star>
3

> <Definition>
The carbon oxoanion resulting from the removal of a proton from carbonic acid.

> <Secondary ChEBI ID>
CHEBI:22863
CHEBI:40961
CHEBI:5589
CHEBI:13363

> <InChI>
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1

> <InChIKey>
BVKZGUZCCUSVTD-UHFFFAOYSA-M

> <SMILES>
OC([O-])=O

> <Formulae>
CHO3

> <Charge>
-1

> <Mass>
61.01684

> <IUPAC Names>
hydrogen(trioxidocarbonate)(1-)
hydrogencarbonate(1-)
hydrogentrioxocarbonate(1-)
hydrogentrioxocarbonate(IV)
hydroxidodioxidocarbonate(1-)

> <Synonyms>
Bicarbonate (HCO3-)
Bicarbonate anion
Bicarbonate ion
Bicarbonate ion (HCO31-)
Bicarbonate ions
Carbonate
Carbonate (HCO31-)
Carbonate ion (HCO31-)
Carbonic acid
HCO3(-)
Hydrocarbonate(1-)
Hydrogen carbonate (HCO3-)
Hydrogen carbonate anion
Hydrogen carbonate ion
Hydrogen carbonate ion (HCO3-)
Hydrogentrioxocarbonate
Monohydrogen carbonate
[CO2(OH)](-)
bicarbonate
hydrogen carbonate

> <Beilstein Registry Numbers>
3903504

> <CAS Registry Numbers>
71-52-3

> <Gmelin Registry Numbers>
49249

> <BioModels Database Links>
BIOMD0000000327
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 1.13.11.73
EC 1.2.1.27
EC 2.5.1.120
EC 2.7.7.87
EC 4.1.1.31
EC 4.1.1.93
EC 4.2.1.1
EC 4.2.1.104
EC 6.3.4.14
EC 6.3.4.16
EC 6.3.4.18
EC 6.3.4.6
EC 6.3.5.5
EC 6.4.1.1
EC 6.4.1.2
EC 6.4.1.3
EC 6.4.1.4
EC 6.4.1.5
EC 6.4.1.7
EC 6.4.1.8

> <Patent Database Links>
EP0825188
EP0884313
EP0902019
EP0922699
EP0928791
EP0930291
EP0937696
EP0994115
EP1118614
EP1127886
EP1182261
EP1236716
EP1285655
EP1300400
EP1359149
EP1388539
EP1403261
EP1481967
EP1498100
EP1564215
EP1607391
EP1619183
EP1669104
EP1669105
EP1772156
EP1820826
EP1829872
EP1832273
EP1849499
EP1878469
EP1897873
EP1932846
US2002049202
US2003187071
US2004197418
US2005079988
US2005101631
US2005148648
US2005171117
US2005197347
US2005256185
US2005256328
US2006019993
US2006122233
US2006155129
US2006270711
US2007209124
US2007251029
US2008025940
US2008293760
WO2005003134
WO2005021495
WO2005021535
WO2005049018
WO2005061493
WO2005070909
WO2006017357
WO2006020234
WO2006076243
WO2006078754
WO2006120444
WO2006131828
WO2006134608
WO2007107304
WO2008109740
WO2008135770

> <PubChem Database Links>
11533114

> <Reactome Database Links>
R-HSA-1237038
R-HSA-1237045
R-HSA-1237047
R-HSA-1237059
R-HSA-1237081
R-HSA-1247665
R-HSA-1475017
R-HSA-1475022
R-HSA-1475025
R-HSA-1475026
R-HSA-1475028
R-HSA-1475032
R-HSA-1475435
R-HSA-1475436
R-HSA-200555
R-HSA-2752067
R-HSA-383190
R-HSA-425482
R-HSA-425483
R-HSA-425577
R-HSA-427666
R-HSA-508308
R-HSA-5627737
R-HSA-5656219
R-HSA-5656248
R-HSA-70555
R-HSA-70773
R-HSA-73577
R-HSA-75851

> <Rhea Database Links>
RHEA:10748
RHEA:11120
RHEA:11308
RHEA:13501
RHEA:13589
RHEA:17701
RHEA:18029
RHEA:18489
RHEA:18633
RHEA:19317
RHEA:20425
RHEA:20804
RHEA:20844
RHEA:20896
RHEA:23720
RHEA:26538
RHEA:28370
RHEA:28647
RHEA:28695
RHEA:31379
RHEA:33075
RHEA:34615
RHEA:36407
RHEA:43660
RHEA:43664
RHEA:43668
RHEA:46744

> <SABIO-RK Database Links>
101
105
10601
1126
13918
1929
203
3859
4080
542
762
7762
8073
9636
9764
9787

> <PubMed Citation Links>
17215880
17505962
4208463

> <UniProt Database Links>
A0A344
A0AJ21
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Q7CNB0
Q7CQ41
Q7CQ56
Q7CRB7
Q7JII7
Q7JII8
Q7KW39
Q7M316
Q7M317
Q7M9W3
Q7M9Y9
Q7MAM0
Q7MAX5
Q7MFB3
Q7MGL1
Q7MGL3
Q7MH68
Q7MHF1
Q7MIH6
Q7MIU0
Q7MNU0
Q7MNU1
Q7MX58
Q7MYI5
Q7MZ16
Q7N2B5
Q7N5W0
Q7N8N1
Q7N8W2
Q7NA33
Q7NCV1
Q7NCW2
Q7NK73
Q7NNJ7
Q7NT71
Q7NWU9
Q7P0L7
Q7P145
Q7P206
Q7QC84
Q7TTY7
Q7U054
Q7U055
Q7U057
Q7U3E2
Q7U4M0
Q7U5H1
Q7U618
Q7U7F9
Q7U836
Q7U9G2
Q7UGJ6
Q7UHX0
Q7UJ58
Q7UNR2
Q7UNR3
Q7UZT0
Q7V1S1
Q7V2E6
Q7V2U0
Q7V355
Q7V4X7
Q7V561
Q7V6D6
Q7V839
Q7V9U4
Q7VC83
Q7VD49
Q7VDV6
Q7VHS5
Q7VI82
Q7VIJ1
Q7VIT3
Q7VLH8
Q7VNS3
Q7VP66
Q7VP67
Q7VPL3
Q7VQB9
Q7VRD0
Q7VRV0
Q7VX94
Q7W044
Q7W0D0
Q7W3U7
Q7W860
Q7WCA9
Q7WF77
Q7WLK8
Q7WQB3
Q7YIX5
Q80ZA5
Q817F1
Q817F2
Q819S0
Q819S1
Q819S2
Q819S3
Q81DR5
Q81KY8
Q81KY9
Q81QB6
Q81QR5
Q81WE9
Q81WF0
Q81WF1
Q81WF2
Q823M8
Q827Q7
Q827Q8
Q827R1
Q82HE3
Q82U44
Q82VP5
Q82WF3
Q82WS3
Q830B4
Q830B5
Q834E0
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Q83A16
Q83AA2
Q83BJ8
Q83D51
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Q83JD1
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Q84VW9
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Q87KE2
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Q87MF3
Q87MP2
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Q87SF4
Q87V99
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Q87WP4
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Q886M7
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Q88B46
Q88D30
Q88DU5
Q88DU6
Q88LD9
Q88MG4
Q88MR4
Q88N27
Q88NW7
Q88RQ9
Q88WG0
Q88YZ2
Q899N5
Q89A89
Q89DR8
Q89JL7
Q89K19
Q89R17
Q89WE3
Q8A9S3
Q8BGM5
Q8BTY2
Q8BUE1
Q8C0T9
Q8CI85
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Q8CPJ4
Q8CPJ5
Q8CPJ6
Q8CPJ7
Q8CPP2
Q8CPQ4
Q8CS66
Q8CS67
Q8CWR0
Q8CXH8
Q8D257
Q8D293
Q8D2H6
Q8D2P4
Q8D3H7
Q8D3T9
Q8DB33
Q8DBE5
Q8DCF6
Q8DCN2
Q8DDD6
Q8DDD8
Q8DEM1
Q8DEM2
Q8DIM4
Q8DJB6
Q8DKU5
Q8DPH9
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Q8DPW5
Q8DR13
Q8DUP3
Q8DUP4
Q8DUP5
Q8DV10
Q8DZQ5
Q8DZQ7
Q8E0H2
Q8E5F3
Q8E5F5
Q8E647
Q8EB40
Q8EHS6
Q8EK30
Q8EKQ3
Q8EMV4
Q8EPD4
Q8EPD5
Q8ER38
Q8ES27
Q8EUX9
Q8F6R2
Q8F812
Q8F832
Q8FB98
Q8FD17
Q8FFH5
Q8FIR2
Q8FL03
Q8FLB0
Q8FLB1
Q8FT39
Q8FT41
Q8FT42
Q8FXY7
Q8FY57
Q8FZJ3
Q8FZJ8
Q8G655
Q8G815
Q8G816
Q8GVE8
Q8GYN9
Q8HY33
Q8HY59
Q8JZR6
Q8K4V2
Q8K977
Q8K9H9
Q8K9L2
Q8K9Z6
Q8K9Z7
Q8KBI7
Q8KC71
Q8KDK5
Q8KG09
Q8KGA2
Q8KZA0
Q8N1M1
Q8N1Q1
Q8NBS3
Q8NFU0
Q8NFU1
Q8NQ38
Q8NQ39
Q8NW59
Q8NW60
Q8NX94
Q8NXA0
Q8NZN5
Q8P1G1
Q8P1W7
Q8P336
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Q8P767
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Q8PG13
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Q8PJ30
Q8PMM1
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Q8PXK5
Q8Q0U4
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Q8R2Z3
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Q8RBK0
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Q8RG86
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Q8RG88
Q8RG89
Q8RG99
Q8RGA0
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Q8RSS3
Q8RSS4
Q8S6N5
Q8S8W7
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Q8TE54
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Q8TNY4
Q8TSA6
Q8TUT7
Q8TVB2
Q8TWX0
Q8TXX9
Q8TY15
Q8TYV1
Q8TZL5
Q8U085
Q8U086
Q8U373
Q8U4A0
Q8U9U5
Q8UDE9
Q8UDF7
Q8UFT9
Q8UI99
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Q8VHB5
Q8VHL0
Q8WMR7
Q8X1T3
Q8X743
Q8X8F8
Q8X8N8
Q8X9B6
Q8XFJ5
Q8XHB2
Q8XHB3
Q8XL59
Q8XLE8
Q8XLG5
Q8XLG6
Q8XWW2
Q8XZ83
Q8XZ85
Q8Y075
Q8Y1L2
Q8Y249
Q8Y662
Q8Y663
Q8Y664
Q8Y665
Q8Y6V8
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Q8YE58
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Q8YQL2
Q8YUI2
Q8YWD2
Q8YXQ7
Q8Z1W6
Q8Z307
Q8Z7L2
Q8Z9L7
Q8Z9L8
Q8ZA84
Q8ZB39
Q8ZFU4
Q8ZH52
Q8ZIL4
Q8ZIL5
Q8ZKM0
Q8ZLN0
Q8ZT64
Q8ZY48
Q8ZY49
Q8ZYH7
Q8ZZC7
Q91437
Q91ZA3
Q92051
Q92079
Q921I1
Q92AH0
Q92AH1
Q92AH2
Q92AH3
Q92BE2
Q92BE3
Q92EQ7
Q92ME2
Q92N95
Q92PZ4
Q92QL5
Q92SC7
Q92TC7
Q934T0
Q93MH3
Q95323
Q96PN6
Q96Q91
Q96RN1
Q96RQ3
Q96YS2
Q970S6
Q970U7
Q970U8
Q970X2
Q970X5
Q972W5
Q97AJ3
Q97AJ4
Q97B29
Q97C35
Q97DB1
Q97DB2
Q97FS3
Q97FT2
Q97FT3
Q97LN7
Q97QE2
Q97QE4
Q97QN4
Q97QX6
Q97WG4
Q98CN5
Q98FX7
Q98I87
Q98IA7
Q98M86
Q99MN9
Q99MR8
Q99N23
Q99NH7
Q99TG2
Q99TG3
Q99V32
Q99V48
Q99YE0
Q9A071
Q9A0C6
Q9A0U7
Q9A2L5
Q9A448
Q9A4D6
Q9A4J7
Q9A5K4
Q9A871
Q9AU12
Q9BBS1
Q9BXS9
Q9BY07
Q9C6B3
Q9CCR2
Q9CCR3
Q9CCR4
Q9CCR5
Q9CF79
Q9CF80
Q9CFV2
Q9CGM7
Q9CHF2
Q9CKV0
Q9CKV3
Q9CLG4
Q9CLV5
Q9CN12
Q9CN89
Q9CNX9
Q9D6N1
Q9EPH0
Q9EQ20
Q9ERQ8
Q9FBB7
Q9FV65
Q9FV66
Q9FWK4
Q9GKY1
Q9GL77
Q9HCC0
Q9HES8
Q9HHN4
Q9HIM0
Q9HK16
Q9HK17
Q9HKM2
Q9HMH9
Q9HN43
Q9HP42
Q9HP43
Q9HUU1
Q9HXV3
Q9HXZ2
Q9HZA7
Q9I262
Q9I263
Q9I7A5
Q9JI66
Q9JJ19
Q9JKQ2
Q9JP87
Q9JRV8
Q9JUF0
Q9JVD6
Q9JVZ6
Q9JW02
Q9JWH1
Q9JXA4
Q9JXG5
Q9JXW8
Q9JXX4
Q9K0D1
Q9K841
Q9K842
Q9K8V6
Q9K8V7
Q9K9V6
Q9K9V7
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Q9K9V9
Q9KAH5
Q9KDS9
Q9KL24
Q9KNT4
Q9KP66
Q9KPH8
Q9KPH9
Q9KPW8
Q9KTA3
Q9KVT5
Q9KVT8
Q9KWU4
Q9KXR2
Q9KXR3
Q9KXR5
Q9KXR6
Q9L4N5
Q9L4N6
Q9L4T8
Q9LD43
Q9LD61
Q9LDD8
Q9LVW7
Q9M3L7
Q9MAH0
Q9MTL3
Q9MZ30
Q9NL38
Q9PBB8
Q9PEC1
Q9PEC2
Q9PEV9
Q9PGU5
Q9PI62
Q9PIL7
Q9PKC9
Q9PMG8
Q9PNJ6
Q9QZA0
Q9R1N3
Q9RLS9
Q9RNU9
Q9RV16
Q9RVC0
Q9RVC3
Q9RWI4
Q9RWK0
Q9S3S1
Q9TLW3
Q9TM10
Q9TSP5
Q9TTS3
Q9TUM0
Q9TUQ2
Q9ULX7
Q9UTI0
Q9UUE1
Q9UX05
Q9UX08
Q9UXV6
Q9UYB2
Q9V2Q9
Q9V9A7
Q9WVT6
Q9WYH0
Q9WZ27
Q9WZ28
Q9XSZ4
Q9Y2D0
Q9Y6M7
Q9Y6R1
Q9YBD4
Q9YFI5
Q9Z286
Q9Z8C9
Q9ZB63
Q9ZJY9
Q9ZKT2
Q9ZLQ0
Q9ZLS3
Q9ZM81
Q9ZN54

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  12180714192D          

  8  7  0  0  0  0            999 V2000
   -0.7145    0.1375    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <ChEBI ID>
CHEBI:17750

> <ChEBI Name>
glycine betaine

> <Star>
3

> <Definition>
The amino acid betaine derived from glycine.

> <Secondary ChEBI ID>
CHEBI:3073
CHEBI:13895
CHEBI:24370
CHEBI:27128
CHEBI:22858
CHEBI:29050
CHEBI:15264

> <InChIKey>
KWIUHFFTVRNATP-UHFFFAOYSA-N

> <InChI>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

> <SMILES>
C[N+](C)(C)CC([O-])=O

> <Formulae>
C5H11NO2

> <Charge>
0

> <Mass>
117.14638

> <IUPAC Names>
(trimethylammonio)acetate

> <Synonyms>
(Carboxymethyl)trimethylammonium hydroxide inner salt
(Trimethylammonio)acetate
(trimethylammoniumyl)acetate
1-Carboxy-N,N,N-trimethyl-Methanaminium
1-Carboxy-N,N,N-trimethyl-Methanaminium hydroxide
1-carboxy-N,N,N-trimethylmethanaminium inner salt
2-(trimethylazaniumyl)acetate
2-N,N,N-trimethylammonio acetate
2-trimethylammonioacetate
2-trimethylammonioethanoate
Aminocoat
Bet
Betafin
Betafin BCR
Betafin BP
Cystadane
Ektasolve EE
FinnStim
Glycocoll betaine
Glycylbetaine
Greenstim
Loramine AMB 13
Loramine AMB-13
Lycine
N,N,N-Trimethylglycine
N,N,N-trimethylammonioacetate
Oxyneurine
Rubrine C
Trimethylaminoacetic acid
Trimethylammonioacetate
Trimethylbetaine Glycine
a-Earleine
abromine
acidol
alpha-Earleine
trimethylglycine
trimethylglycocoll

> <Beilstein Registry Numbers>
3537113

> <CAS Registry Numbers>
107-43-7

> <Gmelin Registry Numbers>
26434

> <BioModels Database Links>
BIOMD0000000268
BIOMD0000000450

> <IntAct Database Links>
EBI-8794828

> <IntEnz Database Links>
EC 1.1.3.17
EC 1.2.1.8
EC 1.21.4.4
EC 2.1.1.157
EC 2.1.1.161
EC 2.1.1.162
EC 2.1.1.5

> <KEGG DRUG Database Links>
D07523

> <PDBeChem Database Links>
BET

> <Patent Database Links>
EP1752130
EP1875816
US2006062751
US2007213399
US2007248554
WO2007135242

> <PubChem Database Links>
8145492

> <Reactome Database Links>
R-HSA-1614654
R-HSA-352029

> <Rhea Database Links>
RHEA:10072
RHEA:11536
RHEA:11848
RHEA:15305
RHEA:20369
RHEA:22336
RHEA:28943
RHEA:30067
RHEA:32467
RHEA:32475
RHEA:32783
RHEA:45700
RHEA:45716

> <SABIO-RK Database Links>
11693
2478
2479
2687
7263

> <PubMed Citation Links>
11101581
11380830
11522934
11569700
11737741
12399266
12551843
12560353
16082628
16197300
16282556
18326594
19212411
20346934
20446114
20642826
21389975
22770225
22801281
24027187
3546377
9357926
9732980

> <UniProt Database Links>
A0B2F5
A0B2F6
A0B2F7
A0JPN1
A1B198
A1BBM5
A1UVS4
A2RWD6
A2RWD7
A3M365
A3MEC5
A3MEC6
A3NKP7
A3NKP8
A3P6A9
A3P6B0
A3PI00
A4JJG4
A4JJG5
A4JJG6
A4K9Z8
A4TNP0
A4TNP1
A4TNP2
A4VKC2
A4WUY6
A4XPI5
A4XPI6
A4XPI7
A5IW37
A5VPA5
A5VPA6
A5WA96
A5WA97
A6QK99
A6T613
A6TU46
A6U4Z2
A6U6Y8
A6U6Y9
A6VEI3
A6VEI4
A6VEI5
A6W2P7
A6X2G6
A6X2G7
A6X2G8
A7FKL4
A7FKL5
A7FKL6
A7FTE0
A7GCV1
A7MB54
A7MFA6
A7MFA8
A7N212
A7N2P9
A7N2Q0
A7X6Z3
A7ZI50
A7ZI51
A7ZI52
A7ZWV4
A7ZWV5
A7ZWV6
A8AJN0
A8GBX7
A8GBX8
A8GBX9
A8Z5A4
A9AMZ9
A9AN00
A9AN01
A9M9H7
A9M9H8
A9M9H9
B0CKN3
B0CKN4
B0CKN5
B0KN18
B0KN19
B0RNU9
B0RNV0
B0V944
B0V945
B0VST2
B0VST3
B1J0W4
B1J0W5
B1J0W6
B1J2K9
B1JSQ9
B1JSR0
B1K707
B1K708
B1K709
B1LIJ7
B1LIJ8
B1LIJ9
B1XE52
B1XET7
B1XET8
B1Z032
B1Z033
B1Z034
B2FQ89
B2FQ90
B2HV79
B2HV80
B2JS87
B2JS88
B2JS89
B2K8U4
B2K8U5
B2K8U6
B2SA42
B2TCJ8
B2TCJ9
B2TCK0
B3PTE0
B3PTE1
B4EHJ0
B4EHJ1
B4EHJ2
B4EX94
B4EX96
B4SHV9
B4SHW0
B4SHW1
B5Y006
B5Y007
B5Y008
B5Z1R0
B5Z1R1
B5Z1R2
B5ZUG2
B5ZUG3
B6I074
B6I075
B6I093
B7GYG4
B7GYG5
B7I895
B7I896
B7L439
B7L441
B7L442
B7M2V5
B7M2V6
B7M2V7
B7MCD0
B7MCD1
B7MCD2
B7N8L3
B7N8L4
B7N8L5
B7NK49
B7NK50
B7UJG4
B7UJG5
B7UJG6
B7V5R3
B7V5R4
B7V5R5
B7VQ27
B7VQ28
B9JBA2
B9JBA3
B9KNS6
C0RHQ3
C0RHQ4
C3K3D1
C3K3D2
C3K3D3
C3MIE4
C3MIE5
C6DKY4
C6DKY5
C6DKY6
D7URM0
F4HW02
G2JZ41
G2JZ42
G2JZ43
G2JZ44
G5EBH0
G5EBN9
G5EG88
O04121
O04895
O09171
O22553
O24174
O32243
O32518
O34742
O34878
O34992
O35490
O56862
O59808
O60885
O69406
O69407
O69786
O76689
O93036
P03698
P07199
P0ABC9
P0ABD0
P0AFM2
P0AFM3
P0C0L7
P0C0L8
P14353
P15494
P16101
P17202
P17444
P17445
P17446
P25385
P25816
P26970
P26971
P27790
P27799
P28237
P29590
P31651
P40862
P42757
P43176
P43177
P43178
P43179
P43180
P43183
P43184
P43185
P43186
P43187
P45431
P46920
P46921
P46922
P48055
P48056
P48065
P48988
P49419
P50972
P52216
P54222
P54223
P54417
P54582
P54935
P56533
P60336
P60337
P71015
P71016
P71017
P81531
P89873
P92949
P92961
P92962
Q02DY8
Q02DY9
Q02DZ0
Q0B711
Q0B712
Q0B713
Q0FPQ4
Q0T7M8
Q0T7M9
Q0T7N0
Q0TKV9
Q0TKW0
Q0TKW1
Q13NG5
Q13NG6
Q13NG7
Q14774
Q1BQE0
Q1BQE1
Q1BQE2
Q1C930
Q1C931
Q1C932
Q1CFR7
Q1CFR8
Q1CFR9
Q1IG69
Q1IG70
Q1MJU3
Q1MJU4
Q1QXD9
Q1QXE1
Q1RFM1
Q1RFM3
Q2FDP9
Q2FV11
Q2KB42
Q2KB43
Q2KJC9
Q2T6C8
Q2T6D0
Q2YMP8
Q2YMS6
Q2YWJ5
Q32LQ4
Q39419
Q39A42
Q39A43
Q39A44
Q3A9J5
Q3BXK7
Q3BXK8
Q3J4E9
Q3JLL7
Q3JLL8
Q3JLL9
Q3K5H3
Q3K5H4
Q3K5H5
Q40024
Q47421
Q47878
Q48CM5
Q48CM6
Q48CM7
Q4A0Q1
Q4K4K7
Q4K4K8
Q4K4K9
Q4L3Q4
Q4L9D7
Q4UYN4
Q4UYN5
Q4ZM61
Q4ZM62
Q4ZM63
Q57EH9
Q57EI0
Q5HCU1
Q5HIA2
Q5HL11
Q5HRH0
Q5I597
Q5M8Z0
Q5RF32
Q5RFG2
Q5S1V9
Q5XGM3
Q61670
Q62CH6
Q62CH7
Q62CH8
Q63342
Q63KK7
Q63KK8
Q63KK9
Q64057
Q66D52
Q66D53
Q66D54
Q67KE6
Q68FT5
Q6D6D9
Q6D6E0
Q6D6E1
Q6FDF8
Q6FDF9
Q6G664
Q6GBR4
Q6GDJ1
Q6GJ96
Q6LGH5
Q6LH19
Q6LH20
Q6UPE0
Q73PQ2
Q7A771
Q7AH91
Q7MF12
Q7MF13
Q7MF14
Q7U4Z8
Q7U4Z9
Q7X2H8
Q83WC3
Q83WC4
Q87042
Q87043
Q87H51
Q87H52
Q88AE7
Q88AE9
Q88AF0
Q88CW6
Q88CW7
Q8BJ64
Q8CMY2
Q8D3K2
Q8D3K3
Q8D3K4
Q8FKI7
Q8FKI8
Q8FKI9
Q8G1Z7
Q8G1Z8
Q8G1Z9
Q8K3I6
Q8NE62
Q8NEV9
Q8NUM0
Q8NXW9
Q8P5D7
Q8P5D8
Q8PPG7
Q8PPG8
Q8UH55
Q8UH56
Q8UH57
Q8X6C3
Q8X6C6
Q8YFY0
Q8YFY2
Q8YFY3
Q8ZGV8
Q8ZGV9
Q8ZGW0
Q91WS4
Q92YD2
Q93088
Q93XE1
Q95332
Q985M2
Q985M5
Q985M6
Q99W36
Q9DBF1
Q9DBT9
Q9ESU6
Q9EV94
Q9H2M3
Q9HTH8
Q9HTJ0
Q9HTJ1
Q9HTJ2
Q9JKD8
Q9KIF7
Q9KJ20
Q9KJ21
Q9KJ22
Q9KWK6
Q9L4K0
Q9L4K1
Q9L4K2
Q9LKN0
Q9M571
Q9NRW3
Q9R4G7
Q9RR44
Q9RR45
Q9RR46
Q9S795
Q9SJP9
Q9STS1
Q9SZR0
Q9UI17
Q9UL17
Q9X2M2
Q9X4A5

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  01220821082D          

 17 18  0  0  0  0            999 V2000
   -0.7145    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 16  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:17804

> <ChEBI Name>
dyspropterin

> <Star>
3

> <Definition>
A tetrahydropterin  that is 2-amino-5,6,7,8-tetrahydropteridin-4(3<element>H</element>)-one substituted by a 2-oxopropanoyl group at position 6.

> <Secondary ChEBI ID>
CHEBI:2235
CHEBI:12234
CHEBI:20757
CHEBI:12235
CHEBI:12236

> <InChI>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)

> <InChIKey>
WBJZXBUVECZHCE-UHFFFAOYSA-N

> <SMILES>
CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1

> <Formulae>
C9H11N5O3

> <Charge>
0

> <Mass>
237.21554

> <IUPAC Names>
1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione

> <Synonyms>
6-pyruvoyl-5,6,7,8-tetrahydropterin

> <CAS Registry Numbers>
89687-39-8

> <IntEnz Database Links>
EC 1.1.1.153
EC 1.1.1.220
EC 1.1.1.325
EC 1.5.4.1
EC 4.2.3.12

> <Patent Database Links>
US2006008869

> <PubChem Database Links>
8145488

> <Reactome Database Links>
R-HSA-1474184
R-HSA-1475414

> <Rhea Database Links>
RHEA:10720
RHEA:11772
RHEA:22048
RHEA:24738
RHEA:32623
RHEA:32627

> <SABIO-RK Database Links>
9435

> <PubMed Citation Links>
3888282

> <UniProt Database Links>
B0BML7
O02058
P18297
P27213
P35270
P48611
P65870
P80081
Q03393
Q17QK8
Q1ZXI0
Q54GP3
Q5REZ5
Q64105
Q7ZY31
Q8KES3
Q8R536
Q90W95
Q9R1Z7

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  02040818272D          

  9  8  0  0  0  0            999 V2000
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <ChEBI ID>
CHEBI:17865

> <ChEBI Name>
4-methyl-2-oxopentanoate

> <Star>
3

> <Definition>
A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid.

> <Secondary ChEBI ID>
CHEBI:20438
CHEBI:12020

> <InChIKey>
BKAJNAXTPSGJCU-UHFFFAOYSA-M

> <InChI>
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1

> <SMILES>
CC(C)CC(=O)C([O-])=O

> <Formulae>
C6H9O3

> <Charge>
-1

> <Mass>
129.13386

> <IUPAC Names>
4-methyl-2-oxopentanoate

> <Synonyms>
2-Oxoisocaproate
4-methyl-2-oxopentanoate
alpha-ketoisocaproate

> <Beilstein Registry Numbers>
3904096

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 1.1.1.85
EC 1.2.1.25
EC 1.4.1.9
EC 2.6.1.42
EC 2.6.1.6

> <Patent Database Links>
US2008182972

> <PubChem Database Links>
8143975

> <Reactome Database Links>
R-HSA-508179
R-HSA-508189
R-HSA-70713
R-HSA-70723
R-HSA-70724

> <Rhea Database Links>
RHEA:12220
RHEA:18321
RHEA:25078
RHEA:25177
RHEA:32271

> <SABIO-RK Database Links>
10553
1109
12393
12601
12853
1350
1352
13950
1443
1788
6617
6836
7154
7167
8042
9617
9718
9852
9857
9943

> <UniProt Database Links>
A0PPY6
A0QJC2
A0R066
A1KMY9
A1T6Z4
A1UE98
A3PXQ2
A4FMQ2
A4QDP9
A4TE12
A5CPZ4
A5U706
A7SLW1
A8L554
A9UZ24
B0RIP4
B1VG35
B1VZ57
B2HIH1
B3DTF8
B7GUI8
B8ZS15
C0ZXM4
C1AGB0
C1B2M3
C3PFX5
C4LJH3
C5C2I9
O05970
O14370
O14429
O15382
O19098
O26004
O27441
O27481
O29329
O29627
O31292
O31461
O32954
O33117
O35854
O35855
O59930
O60027
O66607
O67733
O85064
O85071
O86428
O86504
O86505
O94114
P04173
P05644
P05645
P07139
P08791
P0A1A5
P0A1A6
P0A392
P0A393
P0AB80
P0AB81
P0AB82
P12010
P13154
P18120
P18869
P23390
P24015
P24098
P24288
P24404
P29102
P29696
P30125
P31958
P34733
P34738
P37412
P38891
P39576
P41019
P41766
P41926
P43860
P47176
P48572
P50180
P50455
P54354
P54531
P54687
P54688
P54689
P54690
P54691
P56933
P59027
P59028
P59029
P59515
P61494
P61495
P63512
P63513
P65100
P65101
P73960
P74921
P87186
P87256
P87257
P93832
P94631
P94929
P96197
P99138
P9WKK8
P9WKK9
P9WQ74
P9WQ75
Q00412
Q01987
Q02143
Q0S2H1
Q12545
Q1BAR4
Q1IZK2
Q1LKH7
Q1MA50
Q1QAF5
Q1QUR0
Q1RGC4
Q1RIJ2
Q21CS1
Q21IY5
Q21XI1
Q24XT2
Q28W67
Q2FF66
Q2FWK2
Q2G4X5
Q2IJK7
Q2J3B4
Q2J6V8
Q2JL30
Q2JTN8
Q2K2V0
Q2KYL5
Q2NVW4
Q2P762
Q2RGA0
Q2RV53
Q2S0M8
Q2SJD6
Q2T7H6
Q2VZV2
Q2Y7Q8
Q2YL58
Q2YUF1
Q30RK2
Q30WD0
Q31B91
Q31HI0
Q31N34
Q326G2
Q32K21
Q393X4
Q39Y29
Q3A3B2
Q3AEQ2
Q3AIH4
Q3APC4
Q3AYS1
Q3B595
Q3BPJ8
Q3IJS3
Q3IZJ3
Q3JCC4
Q3JKG9
Q3KF21
Q3M8T9
Q3SHL3
Q3SNU3
Q3Z5T7
Q3Z896
Q3ZXI7
Q46LE2
Q46YW0
Q479H7
Q47HR1
Q47SB4
Q47WG3
Q48K97
Q493R1
Q49Z13
Q4FP17
Q4FRV0
Q4JUQ0
Q4KF05
Q4L7U1
Q4QLS3
Q4ULR3
Q4UYG2
Q4ZUZ4
Q51375
Q53560
Q54N47
Q56268
Q579B1
Q57TE7
Q58130
Q58414
Q5E857
Q5EA40
Q5F8T6
Q5FUG5
Q5H4C7
Q5HEE3
Q5HIC1
Q5HMF8
Q5HRJ8
Q5HS77
Q5KWJ4
Q5LAB4
Q5LWZ5
Q5LZF3
Q5M405
Q5MZ40
Q5NPQ9
Q5P1J6
Q5PDG2
Q5REP0
Q5SIY4
Q5WEN4
Q5WPZ9
Q5YRX2
Q60030
Q606F4
Q62AI9
Q63DX7
Q63JL2
Q65GI9
Q65V05
Q66EM2
Q67JY2
Q6AEP6
Q6ANR1
Q6B458
Q6D0G7
Q6FEV6
Q6G7Q0
Q6GBT3
Q6GF15
Q6GJB4
Q6HLF2
Q6LV25
Q6ND82
Q6NHM7
Q6PY58
Q6TWC4
Q71Y34
Q726X1
Q72LL6
Q72RH7
Q73B99
Q73VI1
Q748X2
Q7M886
Q7MP78
Q7N128
Q7NFH4
Q7NUC2
Q7U840
Q7UIE1
Q7V1R9
Q7V842
Q7VC80
Q7VH33
Q7VQJ7
Q7VY73
Q7W929
Q7WKH4
Q7WNM3
Q81G11
Q81T67
Q82JN6
Q82WI6
Q83SP1
Q845W3
Q87BQ1
Q87SS8
Q884C0
Q88LE5
Q89X19
Q89XA0
Q8A6M0
Q8CNL2
Q8CQ78
Q8DEE0
Q8DPJ4
Q8DTG3
Q8E9N3
Q8EN68
Q8FL76
Q8FPV5
Q8FVF3
Q8G500
Q8NKB8
Q8NVJ0
Q8P5L1
Q8PH05
Q8RDK0
Q8X9Z9
Q8XXX5
Q8Y5R8
Q8YCX4
Q8YSQ6
Q8YXA2
Q8Z9I1
Q8ZIG9
Q92A27
Q92I26
Q92KY8
Q93Y32
Q96WI0
Q96WT9
Q97EE2
Q98E57
Q9ABN3
Q9AKE5
Q9AQC8
Q9CJN6
Q9EVE1
Q9EVG3
Q9EVG6
Q9EVG9
Q9EVH5
Q9EVH8
Q9EVI1
Q9EVI4
Q9EVI7
Q9FMT1
Q9FN52
Q9FYA6
Q9GKM4
Q9HDQ1
Q9HDQ5
Q9JU79
Q9JZI9
Q9K8E9
Q9KP82
Q9LPM9
Q9M401
Q9M439
Q9P3Y0
Q9PAX3
Q9PLW0
Q9RTH9
Q9SA14
Q9UXB2
Q9WZ26
Q9Y885
Q9Y897
Q9ZJF1

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  10070813362D          

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  1  7  1  0  0  0  0
  9  7  1  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  2  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <ChEBI ID>
CHEBI:17879

> <ChEBI Name>
4-hydroxybenzoate

> <Star>
3

> <Definition>
The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1.

> <Secondary ChEBI ID>
CHEBI:20397
CHEBI:12003

> <InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1

> <InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-M

> <SMILES>
Oc1ccc(cc1)C([O-])=O

> <Formulae>
C7H5O3

> <Charge>
-1

> <Mass>
137.11280

> <IUPAC Names>
4-hydroxybenzoate

> <Synonyms>
4-hydroxybenzoate
4-hydroxybenzoic acid, ion(1-)
p-hydroxybenzoate

> <Beilstein Registry Numbers>
3589159

> <CAS Registry Numbers>
456-23-5

> <Gmelin Registry Numbers>
326508

> <BioModels Database Links>
BIOMD0000000046
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 1.13.11.41
EC 1.14.13.12
EC 1.14.13.2
EC 1.14.13.33
EC 1.14.13.64
EC 1.14.99.15
EC 1.2.1.64
EC 1.2.1.96
EC 2.4.1.194
EC 2.4.2.54
EC 2.5.1.39
EC 2.5.1.93
EC 3.1.2.23
EC 3.8.1.6
EC 4.1.1.61
EC 4.1.3.40
EC 6.2.1.27
EC 6.2.1.n1

> <Patent Database Links>
WO2006039250

> <PubChem Database Links>
8143969

> <Rhea Database Links>
RHEA:10876
RHEA:11948
RHEA:15153
RHEA:16385
RHEA:16389
RHEA:16505
RHEA:17709
RHEA:18033
RHEA:18613
RHEA:19473
RHEA:19477
RHEA:20305
RHEA:23116
RHEA:23440
RHEA:24416
RHEA:27782
RHEA:27854
RHEA:28815
RHEA:44504
RHEA:44556
RHEA:44560
RHEA:44564
RHEA:46692
RHEA:47936
RHEA:48556

> <SABIO-RK Database Links>
12392
12859
12956
13566
13567
1461
1515
1516

> <UniProt Database Links>
A0K4Q5
A0K9B9
A0KEH3
A0KEP8
A0KEP9
A0KRF0
A0KSE2
A0KSH7
A0Q4X3
A1AI30
A1AIL6
A1AIL7
A1JIG1
A1JRU3
A1JRU5
A1K2P0
A1K2P1
A1KBR8
A1KSZ7
A1KVA2
A1RFH5
A1RFJ5
A1RQ05
A1S2M4
A1S2N0
A1SBR9
A1SZG1
A1T086
A1T087
A1TJR2
A1TXW4
A1U6P4
A1U6P5
A1UTE7
A1VJ21
A1W307
A1WKC0
A1WVM9
A1WVN0
A1WZD4
A2SMA7
A3CZR1
A3CZT2
A3M775
A3MPC2
A3N0I2
A3N287
A3NDA6
A3NZ16
A3Q9T4
A3QIF2
A3QJG1
A4G1Y9
A4G3Y4
A4IYU3
A4JBP9
A4STB5
A4STB6
A4STJ3
A4SZT5
A4TRU8
A4TRU9
A4VGN3
A4VGZ9
A4W5F2
A4W5F3
A4WFX7
A4XP18
A4Y0P0
A4YAT1
A4YAV1
A5CXV6
A5F4H4
A5IBS2
A5IIC6
A5JTM5
A5JTM6
A5WAT0
A5WB34
A6SUU0
A6T0H8
A6TGM1
A6TGU8
A6TGU9
A6VE11
A6VEG6
A6W3L5
A6WT44
A6WT76
A7FDE9
A7FN99
A7FNA0
A7MPN9
A7MPP0
A7MQM8
A7N0X0
A7NA50
A7ZU48
A7ZUR1
A7ZUR2
A8A6U8
A8A7D9
A8A7E0
A8ACZ0
A8AN88
A8AN89
A8FQF8
A8FQJ5
A8GKB7
A8GKB8
A8GZR0
A8GZW2
A9AF28
A9AGE2
A9HZS2
A9IWF5
A9KGW7
A9L4M9
A9L4Q8
A9M390
A9MH90
A9MH91
A9MIX5
A9MYA6
A9N1L2
A9N1L3
A9N9X0
A9QYL0
A9QYL1
A9R751
B0BPA2
B0BR38
B0KP99
B0KQB7
B0RMR4
B0TRE7
B0TS25
B0U042
B0U2A2
B0USL2
B0UUY3
B1IUL2
B1IUL3
B1IW64
B1J454
B1JFC8
B1JNE6
B1JNE7
B1JVZ5
B1KK65
B1KKU2
B1LPK4
B1LPK5
B1XC38
B1XC39
B1XRV6
B1YTH7
B2I675
B2JGG3
B2K1U3
B2K1U4
B2SF41
B2SS70
B2SXA0
B2T6D4
B2TX76
B2TX77
B2U7E6
B2VFE2
B2VKA5
B3H1F9
B3H2C0
B3PI23
B3R5V3
B4EWD9
B4EYR7
B4RK00
B4RN63
B4RY55
B4T1S8
B4T1S9
B4TDL6
B4TDL7
B4TQQ1
B4TQQ2
B5BJV6
B5BJV7
B5F1Q2
B5F1Q3
B5FCB4
B5FQQ7
B5FQQ8
B5QZ58
B5QZ59
B5R7T2
B5R7T3
B5XXZ2
B5XXZ3
B5XYH3
B5Z180
B5Z181
B6ENU2
B6I5Q4
B6I5Q5
B6J375
B6J612
B7LAY7
B7LAY8
B7LL12
B7M7V2
B7M7V3
B7MJ29
B7MJ30
B7MRH2
B7N2P6
B7NFY3
B7NFY4
B7NS03
B7NS04
B7UPK0
B7UPK1
B7V5C7
B7V5P9
B7VMA0
B8CTN5
B8CTT5
B8E5Z9
B8E613
B8F7S2
B8GSS8
B9MBT5
C0H3U9
C0Q4D8
C0Q4D9
C1DCP3
C1DJ26
C1DK47
C3K3Y8
C3K4C4
C3LPT6
C4K6Q1
C4K7Y1
C4L7X6
C4LD33
C5A132
C5A133
C5B704
C5BCB4
C6DKC8
C6DKC9
O26011
O26250
O29054
O52366
O58742
O66811
O84222
O85078
P00438
P0A245
P0A246
P0AAB4
P0AAB5
P0AG03
P0AG04
P0AGK1
P0AGK2
P0AGK3
P17549
P20586
P26602
P32378
P33751
P56653
P57767
P57970
P58194
P69772
P69773
P69774
P72743
P86831
P86832
P86833
P94300
P94404
P94405
P94679
P9WIC4
P9WIC5
Q02E04
Q02E05
Q02EC7
Q03298
Q04416
Q07XN2
Q07XN9
Q08A04
Q0A5L6
Q0A5V8
Q0A5V9
Q0AGZ8
Q0AGZ9
Q0AH00
Q0BD35
Q0BI45
Q0BNI0
Q0HMY1
Q0HN13
Q0HP10
Q0HQR8
Q0HQV0
Q0I0H9
Q0I0W3
Q0I278
Q0K6Y1
Q0K739
Q0SXQ6
Q0SXQ7
Q0SZ33
Q0TA22
Q0TA23
Q0TAL3
Q0VLN5
Q0VTA7
Q0VTA8
Q0WAP0
Q10252
Q12GA4
Q12JN9
Q12S01
Q12T34
Q13V32
Q142T1
Q145H3
Q14HY6
Q15ZT9
Q15ZU0
Q16QL3
Q1BUR8
Q1BYC0
Q1BYZ6
Q1C0T7
Q1C0T8
Q1C2C1
Q1CE94
Q1CE95
Q1CNA2
Q1GXB3
Q1GXB4
Q1I2R3
Q1I2R4
Q1I337
Q1I4M5
Q1LIU6
Q1LJ64
Q1LJV5
Q1Q996
Q1QE02
Q1QSG2
Q1QSG3
Q1R011
Q1R3P6
Q1R3P7
Q1R469
Q21DY7
Q21EG7
Q21S73
Q21U27
Q223B1
Q298G6
Q2A564
Q2KIQ4
Q2L1H6
Q2NR06
Q2NR07
Q2NWT4
Q2P8F5
Q2SNV5
Q2SQ75
Q2SYC8
Q2SZ16
Q2SZY9
Q2Y5S2
Q2Y5S3
Q2Y5S4
Q31DM4
Q31DN1
Q31TU7
Q31TU8
Q31UE5
Q327U6
Q327U7
Q32A18
Q39E37
Q39IR6
Q39JF0
Q3BYM7
Q3IDJ8
Q3IHW4
Q3IHW5
Q3JBS8
Q3JEK5
Q3JJ81
Q3JNX1
Q3JPM4
Q3JUM4
Q3K4G3
Q3K4G4
Q3K4W3
Q3KIF2
Q3SLJ3
Q3SLJ4
Q3SMI8
Q3YUU4
Q3YUU5
Q3YVC4
Q43975
Q43992
Q46XB3
Q46XG9
Q474N8
Q47AZ9
Q47J09
Q47J11
Q48AG8
Q48AL9
Q48AM0
Q48BQ5
Q48BQ6
Q48PS5
Q491V9
Q494A7
Q499N4
Q4FR08
Q4FUZ9
Q4K3L9
Q4K3M0
Q4K3Z5
Q4UZN6
Q4ZLB4
Q4ZLB5
Q4ZZP7
Q51955
Q53005
Q54U71
Q57566
Q57GZ3
Q57GZ4
Q57HN0
Q5E206
Q5E207
Q5E8U1
Q5F742
Q5F9S8
Q5H5R3
Q5NGI4
Q5P5L9
Q5P5M0
Q5P5M6
Q5PKQ5
Q5PL17
Q5PL18
Q5QUP2
Q5QUP3
Q5QYG1
Q5WSL6
Q5WWR8
Q5X0U5
Q5X5D5
Q5ZRE9
Q5ZVL0
Q602K0
Q608Z9
Q609A0
Q62H69
Q62HU9
Q62ID2
Q63R13
Q63RP1
Q63W06
Q66FH0
Q66FH1
Q66FS1
Q66JT7
Q6D9I8
Q6D9I9
Q6DAP8
Q6F9N7
Q6F9N8
Q6FZ67
Q6G5M1
Q6LLL9
Q6LVS3
Q6LVS4
Q70C33
Q7BI34
Q7CKP5
Q7CPB4
Q7MGQ1
Q7MQ87
Q7MQ88
Q7MZ89
Q7MZB5
Q7MZB6
Q7NQN3
Q7TXK6
Q7VL38
Q7VQU0
Q7VRJ3
Q7VZ72
Q7VZD6
Q7WAC9
Q7WB52
Q7WJH0
Q7WML9
Q82TP1
Q82TP2
Q82TP3
Q83F93
Q83F94
Q83IP6
Q83IP7
Q83PG4
Q84F15
Q84F16
Q87F82
Q87KI0
Q87KM8
Q87KM9
Q87U39
Q87U40
Q87UQ5
Q88C65
Q88C66
Q88CG8
Q8D380
Q8DD49
Q8DD50
Q8DDP0
Q8EJG1
Q8EJJ5
Q8EKG2
Q8FB35
Q8I7J4
Q8NLB6
Q8PDE8
Q8PQD5
Q8W404
Q8W405
Q8XEC3
Q8XGZ7
Q8XVQ0
Q8XVY9
Q8Y1I2
Q8Z1T7
Q8Z3C3
Q8ZJ20
Q8ZKI0
Q93YP7
Q96H96
Q9AJS8
Q9AQI0
Q9CD83
Q9CMB5
Q9CP43
Q9FD32
Q9HJ72
Q9HTK0
Q9HTK1
Q9HTV3
Q9HX08
Q9I6Q3
Q9JT68
Q9JV93
Q9JW78
Q9JXP4
Q9JY86
Q9K083
Q9KCC2
Q9KP38
Q9KV48
Q9KVP6
Q9KVP7
Q9KYP1
Q9L6M0
Q9LCU3
Q9LYU4
Q9PH76
Q9PKH2
Q9PPF1
Q9RPX1
Q9RR91
Q9UWY6
Q9V030
Q9VHS7
Q9Y8K8
Q9YBF0
Q9Z429
Q9Z8L0
Q9Z8S4
Q9ZD09
Q9ZJE3

> <Last Modified>
12 Apr 2016

$$$$

  Marvin  09290509462D          

  6  5  0  0  0  0            999 V2000
    0.6267   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -1.4634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7702   -0.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  1   5  -1
M  END
> <ChEBI ID>
CHEBI:17968

> <ChEBI Name>
butyrate

> <Star>
3

> <Definition>
A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group.

> <Secondary ChEBI ID>
CHEBI:13924
CHEBI:22946

> <SMILES>
CCCC([O-])=O

> <InChI>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

> <InChIKey>
FERIUCNNQQJTOY-UHFFFAOYSA-M

> <Formulae>
C4H7O2

> <Charge>
-1

> <Mass>
87.09718

> <IUPAC Names>
butanoate

> <Synonyms>
1-butanoate
1-butyrate
1-propanecarboxylate
CH3-[CH2]2-COO(-)
butanate
butanoate
butanoic acid, ion(1-)
butyrate
n-butanoate
n-butyrate
propanecarboxylate
propylformate

> <Beilstein Registry Numbers>
3601060

> <CAS Registry Numbers>
461-55-2

> <Gmelin Registry Numbers>
324289

> <IntEnz Database Links>
EC 1.3.1.31
EC 2.7.2.7
EC 2.8.3.9
EC 3.1.1.51
EC 3.7.1.7

> <Patent Database Links>
EP1361223
EP1386902
EP1514871
EP1535921
EP1658846
EP1714676
EP1779863
EP1797871
EP1917869
EP1942189
EP1961719
GB2230527
US2002016322
US2002176888
US2003207919
US2004029918
US2004214890
US2005256185
US2006135755
US2007178140
US2007184096
US2007185045
US2007207950
US2007253937
US2007254835
US2007264346
US2008118443
US2008226747
US2008234371
US2008279932
WO2005000281
WO2005003094
WO2005010028
WO2005016890
WO2005019191
WO2005026159
WO2005030135
WO2005030729
WO2005040102
WO2005042489
WO2005048916
WO2005058834
WO2005068444
WO2005082879
WO2005087215
WO2005092099
WO2005113533
WO2006026196
WO2006068410
WO2006068990
WO2006095183
WO2006099132
WO2006117306
WO2007100304
WO2007106597
WO2007108004
WO2008109991
WO2008133900

> <PubChem Database Links>
8143935

> <Rhea Database Links>
RHEA:10200
RHEA:11908
RHEA:12961
RHEA:13585
RHEA:21316
RHEA:30071
RHEA:40111
RHEA:40475
RHEA:41195
RHEA:41692
RHEA:44324
RHEA:45248
RHEA:46172
RHEA:47348

> <SABIO-RK Database Links>
10288
10546
10558
10723
11123
11134
1245
12500
13027
13162
13294
13295
13499
13573
1413
1567
1808
461
6490
7325
7997
8114
8234
9691
9766

> <PubMed Citation Links>
17190852
7496326

> <UniProt Database Links>
A0AIH1
A0K516
A1A7V0
A1KBP4
A1TRI4
A1TWS1
A1V1X3
A1VUF3
A2S9Q3
A3MME1
A3NCT8
A3NYK1
A4JBY8
A4UHT7
A4YGR1
A5ILI6
A5JTM6
A6KZZ5
A7GSI3
A7MBD8
A7YY28
A7ZHZ8
A7ZWK2
A9MNR8
A9MY08
A9VGB0
B1H369
B1J0Z5
B1LHT5
B1WC68
B1XDY2
B1YLR4
B2KEH0
B2TIN4
B2U3T0
B2UYH0
B4SVW0
B4T7Q1
B4TZ86
B5BDQ1
B5EWK1
B5FJX0
B5R4S2
B5R5R5
B5Y8N2
B5Z1I3
B6I019
B7HB35
B7HNS7
B7IXF5
B7JM15
B7L3Z1
B7LNG1
B7M268
B7MC89
B7MQ75
B7N8H0
B7NK86
B7UJC7
B8DFV8
B9IXF8
C0LA90
C0Q6T7
C1ERN7
C1L2S6
C3LJT8
C3P7U3
C4ZT96
C6BVJ0
G9F1Y9
O05690
O06350
O13837
O14843
O15552
O22446
O33407
O70490
O95273
P04335
P07305
P08897
P0A8Z7
P0A8Z8
P0A8Z9
P0A900
P0C2D8
P11887
P13001
P14010
P17431
P17649
P22256
P23670
P23673
P23949
P23950
P25105
P25527
P27641
P33018
P33752
P37722
P38095
P38096
P38139
P38502
P39298
P39831
P40829
P40952
P45361
P45364
P45856
P46349
P47974
P49604
P50442
P50457
P50554
P52041
P52042
P52046
P54530
P54532
P54621
P58255
P61922
P63411
P63505
P75736
P76561
P77781
P77851
P80147
P80404
P81337
P81343
P81357
P81909
P81910
P86325
P94427
P9WG37
P9WHR3
P9WNP6
P9WNP7
P9WQ78
P9WQ79
P9WQD1
Q05619
Q05624
Q07352
Q08AH1
Q08AH3
Q0BHU5
Q0K9H3
Q0SQK0
Q0T7R0
Q0TL77
Q0TMV4
Q0VCB2
Q0ZPV7
Q122D1
Q12405
Q13Q76
Q1BYN6
Q1EHB4
Q1LLY7
Q1LZ74
Q1RFT1
Q21217
Q21U20
Q2SYN3
Q30WM4
Q325P7
Q32J22
Q39J35
Q3JPD1
Q3UNX5
Q3Z598
Q3ZMH1
Q45223
Q45829
Q460G9
Q46ZT8
Q49B93
Q53FZ2
Q55FI1
Q57ST6
Q58407
Q588Z2
Q5BL81
Q5NUF3
Q5NUF4
Q5PF65
Q5R816
Q5REV5
Q62I60
Q635C1
Q63RF6
Q68CK6
Q6DGG1
Q6GPA7
Q6HE00
Q6SKG1
Q71ZV2
Q731D0
Q7SXM0
Q7SYH5
Q7T384
Q818T1
Q81M67
Q83M81
Q88E10
Q88QS0
Q890U0
Q8A4P5
Q8BK48
Q8BYF6
Q8CXE5
Q8FKM5
Q8K0L3
Q8K2C9
Q8N695
Q8R5F3
Q8R828
Q8R832
Q8VCK6
Q8VCR7
Q8VH37
Q8X5X6
Q8X7N7
Q8XZR1
Q8Y7B6
Q8Z933
Q91VA0
Q92BY5
Q96IU4
Q96NZ9
Q973W5
Q97II1
Q97VT7
Q99N13
Q9BEA2
Q9BGI0
Q9BY41
Q9C8D4
Q9HZY8
Q9LCQ7
Q9NQR8
Q9P032
Q9P035
Q9RPS7
Q9RVA9
Q9RVG1
Q9X276
Q9X278
Q9X6X9
Q9Y530

> <Last Modified>
02 Jul 2014

$$$$

  Ketcher 09151517522D 1   1.00000     0.00000     0

  7  6  0     0  0            999 V2000
   16.3663   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5020   -7.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2350   -7.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5020   -8.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0992   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0936   -6.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  6  7  2  0     0  0
M  END
> <ChEBI ID>
CHEBI:17998

> <ChEBI Name>
4-methylpentanal

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:1901
CHEBI:44083
CHEBI:12028
CHEBI:20449

> <SMILES>
C(C(C)C)CC=O

> <InChI>
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

> <InChIKey>
JGEGJYXHCFUMJF-UHFFFAOYSA-N

> <Formulae>
C6H12O

> <Charge>
0

> <Mass>
100.089

> <IUPAC Names>
4-methylpentanal

> <Synonyms>
4-Methyl valeraldehyde
4-methylpentanal

> <IntEnz Database Links>
EC 1.14.15.6

> <Patent Database Links>
WO2006135692

> <PubChem Database Links>
8143926

> <Reactome Database Links>
R-HSA-193101
R-HSA-196060
R-HSA-196125

> <Rhea Database Links>
RHEA:34343
RHEA:35739

> <SABIO-RK Database Links>
10768
2614
6910

> <UniProt Database Links>
O46515
P00189
P05108
P10612
P14137
P79153
P79202
Q07217
Q28827
Q2XV99
Q92045
Q9EPT4
Q9QZ82

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  02060822222D          

 33 34  0  0  1  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1460    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  2  0  0  0  0
  3  1  2  0  0  0  0
  3  4  1  0  0  0  0
  4 11  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7 13  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 33  1  0  0  0  0
  6 10  2  0  0  0  0
  8 10  1  0  0  0  0
 13 32  1  0  0  0  0
 32 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:18067

> <ChEBI Name>
phylloquinone

> <Star>
3

> <Definition>
A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones.

> <Secondary ChEBI ID>
CHEBI:11611
CHEBI:45148
CHEBI:8181
CHEBI:14833
CHEBI:26105

> <InChIKey>
MBWXNTAXLNYFJB-NKFFZRIASA-N

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O

> <InChI>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <Formulae>
C31H46O2

> <Charge>
0

> <Mass>
450.69570

> <IUPAC Names>
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione

> <Synonyms>
2',3'-trans-Vitamin K1
2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione
2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone
2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
2-Methyl-3-phythyl-1,4-naphthochinon
2-Methyl-3-phytyl-1,4-naphthochinon
2-Methyl-3-phytyl-1,4-napthoquinone
2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
3-Phytylmenadione
Antihemorrhagic vitamin
Aqua Mephyton
Aqua-Mephytin
Aquamephyton
Combinal K1
Fitomenadiona
Fitomenadione
K-Ject
Kativ N
Kephton
Kinadion
Konakion
Mephyton
Mono-Kay
Monodion
Phyllochinon
Phyllochinonum
Phylloquinone
Phythyl-menadion
Phytomenadione
Phytomenadionum
Phytonadionum
Phytylmenadione
Synthex P
a-Phylloquinone
alpha-phylloquinone
phylloquinone
trans-Phylloquinone

> <INN>
fitomenadiona
phytomenadionum

> <CAS Registry Numbers>
12001-79-5
84-80-0

> <DrugBank Database Links>
DB01022

> <IntEnz Database Links>
EC 1.1.4.1
EC 1.14.13.194
EC 1.14.99.20
EC 1.17.4.4

> <KEGG DRUG Database Links>
D00148

> <Patent Database Links>
US2003013772
US2005085555

> <PubChem Database Links>
8145186

> <Rhea Database Links>
RHEA:13817
RHEA:16745
RHEA:41516

> <SABIO-RK Database Links>
6666

> <PubMed Citation Links>
1009028
10701947
10893417
11003724
15686525
15773196
19588895
19996170
21169510
21645693
21844348
21914559
2851012
5511811
7657478

> <UniProt Database Links>
A0A334
A0A335
A0T0L9
A0T0M7
A0T0M8
A0T0M9
A0ZZ34
A0ZZ35
A1E9J0
A1E9J1
A1E9S3
A1EA07
A1EA08
A2BNW8
A2BT99
A2BTA0
A2BUF0
A2BYP8
A2BYP9
A2C002
A2C4V3
A2C4V4
A2CC72
A2CC73
A2CDA0
A2T332
A3PAP1
A3PF13
A3PF14
A4GG97
A4GG98
A4GYQ9
A4GYR0
A4QJB4
A4QJB5
A4QJJ8
A4QJJ9
A4QJT2
A4QJT3
A4QK17
A4QK18
A4QKA4
A4QKA5
A4QKJ1
A4QKJ2
A4QKT0
A4QKT1
A4QL18
A4QL19
A4QLA5
A4QLA6
A4QLJ3
A4QLJ4
A4QLT2
A4QLT3
A5GP76
A5GWA0
A6BM24
A6H5H1
A6MM35
A6MMC1
A6MMK6
A6MMU3
A6MVZ6
A8G2H9
A9BCK8
A9BD34
B0C474
B0CEN8
B0JQL4
B1WZN0
B1XL26
B2IZ83
B2J490
B7JXS8
B7K5Y2
B7KC47
B7KDA3
B8HLB2
D2HKB0
D3ZG27
E7FB98
O52474
O52475
O78507
O78508
P04966
P04967
P05310
P05311
P05982
P06405
P06406
P06407
P06408
P06511
P06512
P09144
P0A405
P0A406
P0A407
P0A408
P0A409
P0C353
P0C354
P0C355
P0C356
P0C357
P0C358
P12154
P15559
P17154
P17155
P19430
P19431
P25936
P29254
P29255
P31088
P36492
P41639
P41640
P48112
P48113
P49479
P49480
P51284
P51285
P56341
P56342
P56766
P56767
P58309
P58310
P58311
P58383
P58385
P58386
P58565
P58576
P58765
Q06FW4
Q06FW5
Q06GR0
Q06GR1
Q06GZ7
Q06GZ8
Q06J40
Q06J42
Q06RD1
Q06RD2
Q06SE0
Q06SF0
Q09FW1
Q09FW2
Q09G46
Q09G47
Q09MH8
Q09MH9
Q09X17
Q09X18
Q0G9L9
Q0G9M0
Q0G9W2
Q0G9W3
Q0I6T4
Q0ID47
Q0ID48
Q0P3K1
Q0P3K2
Q0WUA3
Q0ZJ20
Q0ZJ21
Q10VT7
Q10VT8
Q10XE8
Q14FF7
Q14FF8
Q15KI9
Q19V90
Q19V91
Q1ACL3
Q1ACL4
Q1KVS5
Q1KVY3
Q1KXV9
Q1KXW0
Q1XDK3
Q1XDK4
Q20EW6
Q20EW7
Q27S50
Q27S51
Q28HR4
Q2JQ89
Q2JQ90
Q2JRU9
Q2JRV0
Q2L903
Q2L907
Q2MIA0
Q2MIA1
Q2MII7
Q2MII8
Q2PMU2
Q2PMU3
Q2QD89
Q2WGC5
Q318L9
Q318M0
Q31D08
Q31LJ0
Q31LJ1
Q31ME5
Q32RG8
Q32RG9
Q32RS3
Q32RS4
Q332X8
Q332X9
Q33332
Q33C36
Q33C37
Q3AGW5
Q3AMS4
Q3AMS5
Q3AUT5
Q3AUT6
Q3AVZ5
Q3BAP0
Q3BAP1
Q3C1H8
Q3C1H9
Q3ED65
Q3MA04
Q3MG63
Q3V534
Q3V535
Q3ZIZ3
Q3ZJ07
Q44550
Q46HJ9
Q46IV5
Q46IV6
Q49CB2
Q49KZ8
Q49KZ9
Q4G3F5
Q4G3F6
Q4VZN4
Q55777
Q5MZI3
Q5N0D5
Q5N0D6
Q5RD31
Q5SD06
Q5SD11
Q5ZKS8
Q64669
Q68S06
Q68S07
Q6B4J2
Q6B8U6
Q6B8U7
Q6ENH4
Q6ENH5
Q6ENW3
Q6ENW4
Q6EW48
Q6EW49
Q6L398
Q6L399
Q6TEK4
Q70Y03
Q70Y04
Q7NFT5
Q7NFT6
Q7U3X6
Q7U4E4
Q7U4E5
Q7V3A9
Q7V4A7
Q7V510
Q7V511
Q7VE16
Q7YJX2
Q7YJX3
Q85AV8
Q85B27
Q85FM0
Q85FY6
Q85FY7
Q85WX0
Q85WX3
Q8CHK7
Q8DLK3
Q8GXR9
Q8GYN9
Q8L540
Q8M9V9
Q8M9W0
Q8MFA2
Q8MFA3
Q8S8X4
Q8S8X5
Q8VYJ1
Q8YLI4
Q8YU89
Q9AL93
Q9BQB6
Q9CRC0
Q9DC60
Q9L4N4
Q9M9V6
Q9MTN7
Q9MTN8
Q9MTQ4
Q9MUC0
Q9MUJ0
Q9MUJ1
Q9MUJ2
Q9MUJ3
Q9MUJ4
Q9MUJ5
Q9MUJ6
Q9MUJ7
Q9MUJ8
Q9MUJ9
Q9MUK0
Q9MUK1
Q9MUK2
Q9MUK3
Q9MUK4
Q9MUR7
Q9MUR8
Q9R6T9
Q9R6U0
Q9RC07
Q9RC08
Q9RDV0
Q9S7H8
Q9T2L6
Q9TKW1
Q9TKW2
Q9TLQ5
Q9TLQ6
Q9V3R8
Q9XQV2
Q9XQV3
Q9Y5Z9

> <Last Modified>
23 Oct 2015

$$$$

  Mrv0541 02181412102D          

 13 14  0  0  0  0            999 V2000
    7.4659    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -2.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -2.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423   -2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932   -0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 11  8  2  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:18086

> <ChEBI Name>
indol-3-ylacetaldehyde

> <Star>
3

> <Definition>
An indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan.

> <Secondary ChEBI ID>
CHEBI:24798
CHEBI:5902
CHEBI:14445
CHEBI:11477

> <InChI>
InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2

> <SMILES>
O=CCc1c[nH]c2ccccc12

> <InChIKey>
WHOOUMGHGSPMGR-UHFFFAOYSA-N

> <Formulae>
C10H9NO

> <Charge>
0

> <Mass>
159.18460

> <IUPAC Names>
1H-indol-3-ylacetaldehyde

> <Synonyms>
1H-Indol-3-ylacetaldehyde
1H-Indole-3-acetaldehyde
2-(1H-indol-3-yl)acetaldehyde
2-(3-Indolyl)acetaldehyde
Indol-3-ylacetaldehyde
Indole-3-acetaldehyde
Tryptaldehyde
indole-3-acetaldehyde

> <Beilstein Registry Numbers>
121586

> <CAS Registry Numbers>
2591-98-2

> <IntEnz Database Links>
EC 1.1.1.190
EC 1.1.1.191
EC 1.2.3.7
EC 4.1.1.74

> <Patent Database Links>
US2005159312
WO2005039546
WO2008124749

> <PubChem Database Links>
8145600

> <Rhea Database Links>
RHEA:14873
RHEA:16277
RHEA:17037
RHEA:18017
RHEA:30867

> <SABIO-RK Database Links>
12032
2017
2147
2573
2574
2575
2576

> <PubMed Citation Links>
20217460
22274708
4015706
4031860
6634824
6862384

> <UniProt Database Links>
O13848
O23887
O23888
O49342
P06169
P16467
P23234
P26263
P51852
Q06408
Q7G191
Q7G192
Q7G193
Q7G9P4
Q9ZR72

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  11150516252D          

 30 31  0  0  1  0            999 V2000
   -0.3062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1255    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5531   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6952   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5517    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  6  0  0  0
 29  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  1  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 11  4  1  0  0  0  0
 29 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <ChEBI ID>
CHEBI:18185

> <ChEBI Name>
gamma-tocopherol

> <Star>
3

> <Definition>
A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils.

> <Secondary ChEBI ID>
CHEBI:10579
CHEBI:12406
CHEBI:24199

> <InChIKey>
QUEDXNHFTDJVIY-DQCZWYHMSA-N

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1

> <InChI>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

> <Formulae>
C28H48O2

> <Charge>
0

> <Mass>
416.67952

> <IUPAC Names>
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol

> <Synonyms>
(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
2,7,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol
2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol
3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol
7,8-Dimethyltocolo-xylotocopherol
D-gamma-tocopherol
DL-alpha-Tocopherol
Methyltocols
O-Xylotocopherol
Tocopherol
Tocopherols
Vitamin E gamma
gamma-Tocopherol
gamma-tocopherol

> <Beilstein Registry Numbers>
93072

> <CAS Registry Numbers>
1406-66-2
54-28-4

> <IntEnz Database Links>
EC 2.1.1.95
EC 5.5.1.24

> <LIPID MAPS instance Database Links>
LMPR02020065

> <Patent Database Links>
EP1905422
US2005065099
US2007238886
WO2005051294

> <PubChem Database Links>
8143855

> <Rhea Database Links>
RHEA:24012
RHEA:37983
RHEA:45112

> <PubMed Citation Links>
10875465
1146729
15189696
15190048
15213374
15256801
15493460
15753151
15932790
16115338
16336861
16384840
16400056
16481153
16875031
17823432
22411374
22513202
22607470
22888664
23429409
2388136
6618108
6875389
6959572
8514270
9537614
9808643

> <UniProt Database Links>
Q43088
Q6K7V6
Q6ZIK0
Q94FY7
Q94FY8
Q9XI84
Q9ZSK1

> <Last Modified>
23 Oct 2015

$$$$

  Marvin  12120712162D          

 10 10  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  3 10  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <ChEBI ID>
CHEBI:18401

> <ChEBI Name>
phenylacetate

> <Star>
3

> <Definition>
A monocarboxylic acid anion that is the conjugate base of phenylacetic acid.

> <Secondary ChEBI ID>
CHEBI:14779
CHEBI:25975

> <InChIKey>
WLJVXDMOQOGPHL-UHFFFAOYSA-M

> <SMILES>
[O-]C(=O)Cc1ccccc1

> <InChI>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1

> <Formulae>
C8H7O2

> <Charge>
-1

> <Mass>
135.13998

> <IUPAC Names>
phenylacetate

> <Synonyms>
2-phenylethanoate
phenylacetate
phenylacetate anion
phenylacetate(1-)
phenylacetic acid anion

> <Beilstein Registry Numbers>
3539899

> <Gmelin Registry Numbers>
327522

> <IntEnz Database Links>
EC 1.2.1.39
EC 6.2.1.30

> <Patent Database Links>
EP1574213
EP1719508
EP1719543
EP1749821
EP1757284
EP1837332
EP1842539
US2004127523
US2005054632
US2006135755
US2008292585
WO2005002519
WO2006068990
WO2006117754
WO2007107373
WO2007115776

> <PubChem Database Links>
8143779

> <Rhea Database Links>
RHEA:20956
RHEA:21392

> <SABIO-RK Database Links>
12206
12499
12738
1863
2456
2457
2458
2459
8086
8105
8150
8458

> <UniProt Database Links>
O33469
O43123
P0C7L2
P0C7L3
P20932
P32953
P46883
P76077
P76078
P76079
P76080
P76081
P76082
P76083
P76084
P76085
P76086
P77181
P77455
P77467
P80668
Q00667
Q00770
Q03336
Q06AA3
Q078T0
Q15493
Q2PFX5
Q5R837
Q64374
Q6DF62
Q6TLF6
Q72K16
Q8L3A9
Q8L3B0
Q8L3B1
Q8L3B2
Q8L3B3
Q9I922
Q9I923
Q9L9C1
Q9TTJ5
Q9TTJ6
Q9Y7G5

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  08250600082D          

 19 19  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5722   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0  0  0  0
  1  5  1  0  0  0  0
  2 18  1  0  0  0  0
  1  2  2  0  0  0  0
 17  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  1  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:2065

> <ChEBI Name>
5-hydroxy-N-formylkynurenine

> <Star>
3

> <Definition>
A non-proteinogenic <locant>alpha</locant>-amino acid that is 5-hydroxykynurenine bearing an <element>N</element>-formyl substituent.

> <InChIKey>
LSTOUSIIVKMJBU-UHFFFAOYSA-N

> <InChI>
InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)

> <SMILES>
[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O

> <Formulae>
C11H12N2O5

> <Charge>
0

> <Mass>
252.22346

> <IUPAC Names>
2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid

> <Synonyms>
5-Hydroxy-N-formylkynurenine

> <BioModels Database Links>
BIOMD0000000602

> <KEGG COMPOUND Database Links>
C05648

> <PubChem Database Links>
14718488

> <SABIO-RK Database Links>
2595
9831

> <Last Modified>
26 Mar 2015

$$$$

  Marvin  02060711222D          

 35 38  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    2.1214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7976    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0830    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4405    2.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 34  1  0  0  0  0
 16 14  1  0  0  0  0
 16  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  6  1  0  0  0  0
 14 12  1  0  0  0  0
 14 32  1  0  0  0  0
  6  4  1  0  0  0  0
  6 10  1  1  0  0  0
  6  1  1  0  0  0  0
  9 28  1  0  0  0  0
  7 34  1  0  0  0  0
  9  8  1  0  0  0  0
  5 32  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 30  3  1  0  0  0  0
 30  2  1  0  0  0  0
  4 11  1  1  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 16 19  1  6  0  0  0
 17 18  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 26  1  0  0  0  0
 26 28  1  0  0  0  0
 22 27  1  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 25  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  2  0  0  0  0
 32 33  1  6  0  0  0
 34 35  1  6  0  0  0
M  END
> <ChEBI ID>
CHEBI:2288

> <ChEBI Name>
7alpha,12alpha-dihydroxy-5beta-cholestan-3-one

> <Star>
3

> <Definition>
A 3-oxo steroid that is 5<stereo>beta</stereo>-cholestan-3-one bearing two additional hydroxy substituents at positions 7<stereo>alpha</stereo> and 12<stereo>alpha</stereo>.

> <InChIKey>
HHVQPBXBALLUDF-QORHGLQKSA-N

> <SMILES>
[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2

> <InChI>
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <Formulae>
C27H46O3

> <Charge>
0

> <Mass>
418.65234

> <IUPAC Names>
7alpha,12alpha-dihydroxy-5beta-cholestan-3-one

> <Synonyms>
5beta-Cholesten-7alpha,12alpha-diol-3-one
5beta-cholestane-7alpha,12alpha-diol-3-one
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

> <Beilstein Registry Numbers>
3163548

> <KEGG COMPOUND Database Links>
C05453

> <LIPID MAPS instance Database Links>
LMST04030113

> <PubChem Database Links>
22396021

> <Reactome Database Links>
R-HSA-192036
R-HSA-192067

> <Rhea Database Links>
RHEA:46632

> <SABIO-RK Database Links>
4468
4470

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  11081015102D          

 20 21  0  0  1  0            999 V2000
    1.3197    0.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9384   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    0.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5361   -0.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8940    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    1.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -0.2887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -1.1101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7978   -0.2887    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9799    0.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2  18  -1  19  -1
M  END
> <ChEBI ID>
CHEBI:246422

> <ChEBI Name>
dUMP(2-)

> <Star>
3

> <Definition>
Dianion of deoxyuridine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.

> <InChIKey>
JSRLJPSBLDHEIO-SHYZEUOFSA-L

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O

> <InChI>
InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1

> <Formulae>
C9H11N2O8P

> <Charge>
-2

> <Mass>
306.16600

> <IUPAC Names>
2'-deoxy-5'-O-phosphonatouridine

> <Synonyms>
dUMP
dUMP dianion
deoxyuridine 5'-phosphate dianion
deoxyuridine 5'-phosphate(2-)
deoxyuridylate

> <Beilstein Registry Numbers>
4011255

> <Gmelin Registry Numbers>
338416

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 2.1.1.148
EC 2.1.1.45
EC 3.5.4.12
EC 3.5.4.30
EC 3.6.1.19
EC 3.6.1.23

> <PubChem Database Links>
85439556

> <Rhea Database Links>
RHEA:10248
RHEA:12104
RHEA:12244
RHEA:19205
RHEA:22924
RHEA:28206
RHEA:29043
RHEA:29355
RHEA:30655

> <UniProt Database Links>
A0AJY0
A0JZC7
A0K9K6
A0K9T8
A0KEM6
A0KG32
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P64008
P64009
P66931
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P67073
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P67076
P67077
P67078
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P68634
P68635
P68693
P69859
P70583
P73053
P75536
P76491
P78029
P87630
P89079
P89469
P90463
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P9WFQ8
P9WFQ9
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P9WFR9
P9WG56
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P9WP16
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Q00030
Q01019
Q01034
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Q9ZKY3
Q9ZNJ8
Q9ZX92

> <Last Modified>
21 Jan 2016

$$$$



 20 19  0  0  0  0  0  0  0  0  2 V2000
   24.6822   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5849   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6822   -3.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4876   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3902   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2929   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1955   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0982   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0008   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9035   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8061   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7796   -5.2116    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7088   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247   -4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <ChEBI ID>
CHEBI:25629

> <ChEBI Name>
stearate

> <Star>
3

> <Definition>
A fatty acid anion 18:0 that is the conjugate base of stearic acid. Stearates have a variety of uses in the pharmaceutical industry.

> <Secondary ChEBI ID>
CHEBI:231588

> <SMILES>
CCCCCCCCCCCCCCCCCC([O-])=O

> <InChIKey>
QIQXTHQIDYTFRH-UHFFFAOYSA-M

> <InChI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1

> <Formulae>
C18H35O2

> <Charge>
-1

> <Mass>
283.46930

> <IUPAC Names>
octadecanoate

> <Synonyms>
CH3-[CH2]16-COO(-)
Stearate
octadecanoate
octadecanoic acid, ion(1-)
stearate
stearic acid, ion(1-)

> <Beilstein Registry Numbers>
3590530

> <CAS Registry Numbers>
646-29-7

> <Gmelin Registry Numbers>
344065

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 1.14.13.205

> <KEGG COMPOUND Database Links>
C01530

> <Patent Database Links>
EP0850934
EP1157726
EP1504769
EP1516866
EP1527780
EP1527782
EP1544297
EP1552851
EP1557167
EP1566176
EP1597973
EP1598060
EP1618882
EP1637142
EP1658838
EP1658848
EP1719492
EP1723960
EP1759702
EP1776871
EP1776953
EP1785146
EP1787637
EP1889621
EP1913936
EP1913939
EP1938817
EP1941901
EP1944306
EP1982712
EP1983044
GB2208149
GB2255557
US2002176888
US2002198260
US2003109580
US2003225160
US2004092536
US2004110835
US2005008746
US2005038032
US2005070534
US2005119295
US2005171117
US2005197377
US2005265961
US2006040966
US2006135755
US2007184113
US2007185180
US2007190132
US2007196450
US2007196472
US2007207202
US2007207988
US2007208067
US2007208069
US2007213381
US2007218092
US2007224149
US2007237826
US2007243254
US2007244203
US2007253913
US2007264223
US2007265192
US2007269389
US2008279932
WO2005012275
WO2005023257
WO2005030754
WO2005040169
WO2005063716
WO2005065684
WO2005089511
WO2005096734
WO2005097751
WO2005113533
WO2006036670
WO2006066197
WO2006068990
WO2006074269
WO2007087188
WO2007097967
WO2007103555
WO2007112574
WO2007112579
WO2007114797
WO2007117314
WO2007130045
WO2007130589
WO2007130780
WO2007133720
WO2007137040

> <PubChem Database Links>
8146800

> <Rhea Database Links>
RHEA:30139
RHEA:33615
RHEA:38363
RHEA:38507
RHEA:39807
RHEA:39815
RHEA:40631
RHEA:40711
RHEA:40823
RHEA:40887
RHEA:41111
RHEA:41279
RHEA:44020
RHEA:45008
RHEA:45012
RHEA:46356
RHEA:47396

> <SABIO-RK Database Links>
10282
10948
10953
11928
6573
6803
7702
793

> <PubMed Citation Links>
16401590
19184617
3180776
7452460

> <UniProt Database Links>
O22832
O81445
P19215
P21625
P34913
P34914
P80299
Q17284
Q5SKN9
Q6Q2C2
Q86YN6
Q8LAS7
Q8S059
Q9SJE2

> <Last Modified>
21 Jan 2016

$$$$

  Ketcher 08271515422D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   12.5436  -23.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5436  -24.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773  -22.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773  -24.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8111  -23.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8111  -24.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4078  -22.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4045  -21.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2721  -23.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4126  -24.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  1  7  1  0     0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
  2 10  1  0     0  0
M  CHG  1   9  -1
M  END
> <ChEBI ID>
CHEBI:25646

> <ChEBI Name>
octanoate

> <Star>
3

> <Definition>
A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis.

> <SMILES>
C(CCCCCC)C(=O)[O-]

> <InChI>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1

> <InChIKey>
WWZKQHOCKIZLMA-UHFFFAOYSA-M

> <Formulae>
C8H15O2

> <Charge>
-1

> <Mass>
143.107

> <IUPAC Names>
octanoate

> <Synonyms>
1-heptanecarboxylate
CH3-[CH2]6-COO(-)
caprilate
caprylate
n-caprylate
n-octanoate
n-octoate
n-octylate
octanoate
octanoic acid, ion(1-)
octylate

> <Beilstein Registry Numbers>
3588079

> <CAS Registry Numbers>
74-81-7

> <Gmelin Registry Numbers>
329219

> <BioModels Database Links>
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 3.1.2.14

> <Patent Database Links>
GB2334100
US2003162832
US2004010038
US2004229869
US2005054632
US2005070597
US2006135755
US2007196453
US2007244161
US2008242721
US2008279932
WO2005037845
WO2005113533
WO2006005955
WO2006068990
WO2007097818
WO2007126777

> <PubChem Database Links>
8146798

> <Rhea Database Links>
RHEA:28022
RHEA:29759
RHEA:30131
RHEA:30143
RHEA:33631
RHEA:40047
RHEA:40055
RHEA:44100
RHEA:44328
RHEA:45092
RHEA:47356
RHEA:47864
RHEA:47880
RHEA:48456
RHEA:48460
RHEA:48500
RHEA:48692
RHEA:48696

> <SABIO-RK Database Links>
10178
10285
10286
10292
10548
10875
1245
13164
13570
2740
597
6581
6785
7058
7335
7997
8090
8104

> <UM-BBD compID Database Links>
c0047

> <PubMed Citation Links>
11983812

> <UniProt Database Links>
O07608
P08897
P32099
P60716
P86325
Q0ZPV7
Q9C8D4
Q9HKT1
Q9HKT2
Q9S2A5
Q9UJM8
Q9WU19

> <Last Modified>
21 Jan 2016

$$$$

  Mrv0541 07081418042D          

 39 38  0  0  1  0            999 V2000
   -0.6513  -10.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498  -11.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -9.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -9.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -9.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -9.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -9.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -9.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -8.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -9.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0463   -9.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -9.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -9.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -8.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -9.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042   -9.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752  -11.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897  -11.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041  -11.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186  -11.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331  -11.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475  -11.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -9.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8713  -10.3137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963  -10.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107  -10.7262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1252  -10.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252   -9.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397  -10.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107  -11.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396  -11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5541  -11.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975  -11.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831  -11.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831  -12.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252  -11.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252  -12.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686  -11.5512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2686  -10.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 23  1  0  0  0  0
 23 10  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  6  0  0  0
  3  1  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  1  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 30 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 38  1  0  0  0  0
 38 34  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  6  0  0  0
M  END
> <ChEBI ID>
CHEBI:27491

> <ChEBI Name>
leukotriene F4

> <Star>
3

> <Definition>
A leukotriene composed of (7<stereo>E</stereo>,9<stereo>E</stereo>,11<stereo>Z</stereo>,14<stereo>Z</stereo>)-icosa-7,9,11,14-tetraenoic acid having (5<stereo>S</stereo>)-hydroxy and (6<stereo>R</stereo>)-(<stereo>L</stereo>-<locant>gamma</locant>-glutamyl-<stereo>L</stereo>-cystein-<element>S</element>-yl) substituents.

> <Secondary ChEBI ID>
CHEBI:25028
CHEBI:6425

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O

> <InChIKey>
PYSODLWHFWCFLV-VJBFNVCUSA-N

> <InChI>
InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1

> <Formulae>
C28H44N2O8S

> <Charge>
0

> <Mass>
568.72300

> <IUPAC Names>
L-gamma-glutamyl-S-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]-L-cysteine

> <Synonyms>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid
5S-Hydroxy-6R-(S-glutamylcysteinyl)-7E,9E,11Z,14Z-eicosatetraenoate
5S-Hydroxy-6R-(S-glutamylcysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid
L-gamma-glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine
Leukotriene F-4

> <CAS Registry Numbers>
83851-42-7

> <LIPID MAPS instance Database Links>
LMFA03020009

> <PubChem Database Links>
14717659

> <PubMed Citation Links>
12729612
18953024
3923570
6300970

> <Last Modified>
23 Oct 2015

$$$$

  Ketcher 04171510362D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
   25.9083  -35.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0423  -34.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9083  -36.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1761  -35.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0423  -36.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7742  -36.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1761  -36.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0423  -37.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3102  -36.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3102  -34.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -35.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7742  -34.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3724  -33.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5063  -32.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3724  -34.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6402  -33.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5063  -34.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2383  -34.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6402  -34.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5063  -35.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7742  -32.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9082  -33.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2383  -32.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8364  -31.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9703  -30.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8364  -32.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1043  -31.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9703  -32.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7023  -32.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1043  -32.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9703  -33.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2383  -30.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3722  -31.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7023  -30.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  6     0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  3  6  1  6     0  0
  4  7  1  0     0  0
  4 10  1  1     0  0
  5  8  1  1     0  0
  5  7  1  0     0  0
  7  9  1  6     0  0
 10 11  1  0     0  0
 13 23  1  6     0  0
 13 14  1  0     0  0
 13 15  1  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 15 18  1  6     0  0
 16 19  1  0     0  0
 16 21  1  1     0  0
 17 20  1  1     0  0
 17 19  1  0     0  0
 19 12  1  6     0  0
 21 22  1  0     0  0
 24 34  1  6     0  0
 24 25  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 26 29  1  6     0  0
 27 30  1  0     0  0
 27 32  1  1     0  0
 28 31  1  1     0  0
 28 30  1  0     0  0
 30 23  1  6     0  0
 32 33  1  0     0  0
M  END
> <ChEBI ID>
CHEBI:27931

> <ChEBI Name>
alpha-maltotriose

> <Star>
3

> <Definition>
A maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has <stereo>alpha</stereo> configuration at the anomeric carbon atom..

> <Secondary ChEBI ID>
CHEBI:43937
CHEBI:6672
CHEBI:25146

> <InChIKey>
FYGDTMLNYKFZSV-PXXRMHSHSA-N

> <InChI>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <Formulae>
C18H32O16

> <Charge>
0

> <Mass>
504.43710

> <IUPAC Names>
alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose

> <Synonyms>
alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp
alpha-maltotriose

> <Beilstein Registry Numbers>
1275025

> <DrugBank Database Links>
DB03277

> <Patent Database Links>
EP1308171
EP1310254
EP1537858
EP1679077
EP1880710
EP1887017
US2005267169
US2006240077
US2007258941
WO2005078060
WO2006104387
WO2007112574
WO2007135114

> <PubChem Database Links>
26744213

> <Reactome Database Links>
R-HSA-188979
R-HSA-189053
R-HSA-191101
R-HSA-191114
R-HSA-191116
R-HSA-5659899

> <Rhea Database Links>
RHEA:27970
RHEA:29615
RHEA:29631
RHEA:29691

> <SABIO-RK Database Links>
10204
10231
11212
11221
11474
11563
11698
12722
13630
13796
13935
6585
8063

> <UniProt Database Links>
A1A8E2
A1AGU2
A1JSF2
A4TGR4
A4WFK6
A6TF41
A6ZX88
A7FNW4
A7ME76
A7N5N6
A7ZIN6
A7ZSU8
A7ZXD4
A8A5M7
A8AQX2
A8GKU0
A9MMA9
A9MTT7
A9MW81
B1IP47
B1IZB8
B1JHZ0
B1LI79
B1LJN4
B1X764
B1XFR3
B2K5W2
B2U4S9
B4SVL9
B4SWY4
B4TKU2
B4TMG8
B4TY75
B5BD42
B5BHH3
B5EXN3
B5F8N2
B5FKD6
B5FLK0
B5QU79
B5R375
B5R7J9
B5VF36
B5XTR7
B5YTW9
B5Z3Y7
B6I0B9
B6I2Y2
B7L4U8
B7L7A1
B7LSC1
B7M2H9
B7M3W8
B7MDP4
B7MDZ8
B7MQJ1
B7N1J6
B7N929
B7NE23
B7NIF4
B7NMI3
B7UKC3
B7UKF6
B8DZK4
C4ZUT0
C4ZVX0
C8Z6M6
G8JZS4
O00105
O06994
O86956
O86960
P06993
P09961
P0CD99
P0CE00
P21517
P23872
P38156
P38940
P49067
P53048
P58300
P75804
Q08751
Q0SZP7
Q0T7A9
Q0TC49
Q0TKG5
Q1C2L4
Q1R5L6
Q1RF59
Q31VL4
Q325C0
Q3YWK7
Q3Z4S3
Q57IV9
Q57S73
Q59266
Q5PFJ2
Q5PM00
Q664J3
Q6INX3
Q7MG94
Q7N976
Q7WUM3
Q83M39
Q84HD6
Q87FQ5
Q8AVF4
Q8CXX5
Q8D4P3
Q8FK82
Q8LI30
Q8X701
Q8XD38
Q8Z227
Q8Z8T1
Q8ZJI2
Q8ZLI3
Q8ZRA1
Q9KNF3
Q9LV91
Q9P999
Q9V297
Q9X2F4
Q9ZEU2

> <Last Modified>
17 Apr 2015

$$$$

  Marvin  01131108082D          

 12 12  0  0  0  0            999 V2000
   14.5098  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450  -10.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473  -12.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954  -11.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883  -10.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0373   -9.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1918  -10.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1977  -11.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0475  -12.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7493  -12.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373   -9.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6436  -12.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  5  4  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:27978

> <ChEBI Name>
3,4-dihydroxyphenylacetaldehyde

> <Star>
3

> <Definition>
A phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups.

> <Secondary ChEBI ID>
CHEBI:1385
CHEBI:19888

> <InChI>
InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2

> <SMILES>
[H]C(=O)Cc1ccc(O)c(O)c1

> <InChIKey>
IADQVXRMSNIUEL-UHFFFAOYSA-N

> <Formulae>
C8H8O3

> <Charge>
0

> <Mass>
152.14730

> <IUPAC Names>
(3,4-dihydroxyphenyl)acetaldehyde

> <Synonyms>
2-(3,4-dihydroxyphenyl)ethanal
3,4-dihydroxyphenylacetaldehyde
DOPAL

> <CAS Registry Numbers>
5707-55-1

> <BioModels Database Links>
BIOMD0000000575

> <PubChem Database Links>
104222097

> <Rhea Database Links>
RHEA:27946

> <SABIO-RK Database Links>
12030
3118
4000

> <PubMed Citation Links>
12729575
14556942
17379813
19537779

> <UniProt Database Links>
P43353
P80668
Q1JPA0
Q5XI42
Q80VQ0

> <Last Modified>
27 Jan 2016

$$$$

  Mrv0541 01141411112D          

 18 18  0  0  0  0            999 V2000
   19.2837   -7.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5692   -7.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8548   -7.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1403   -7.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0046   -7.0286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7191   -7.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4284   -7.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2901   -7.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283   -6.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906   -8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5758   -7.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613   -7.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   -8.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8616   -8.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1473   -8.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   -6.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173   -6.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9982   -7.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
  4  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 17  5  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:27999

> <ChEBI Name>
tolbutamide

> <Star>
3

> <Definition>
An <element>N</element>-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position.

> <Secondary ChEBI ID>
CHEBI:9616
CHEBI:27019

> <SMILES>
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1

> <InChIKey>
JLRGJRBPOGGCBT-UHFFFAOYSA-N

> <InChI>
InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)

> <Formulae>
C12H18N2O3S

> <Charge>
0

> <Mass>
270.34800

> <IUPAC Names>
N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide

> <Synonyms>
1-Butyl-3-(p-methylphenylsulfonyl)urea
1-Butyl-3-(p-tolylsulfonyl)urea
1-Butyl-3-tosylurea
1-p-Toluenesulfonyl-3-butylurea
3-(p-Tolyl-4-sulfonyl)-1-butylurea
N-(4-Methylbenzenesulfonyl)-N'-butylurea
N-(4-Methylphenylsulfonyl)-N'-butylurea
N-(Sulfonyl-p-methylbenzene)-N'-N-butylurea
N-(p-Methylbenzenesulfonyl)-N'-butylurea
N-Butyl-N'-(4-methylphenylsulfonyl)urea
N-Butyl-N'-(p-tolylsulfonyl)urea
N-Butyl-N'-p-toluenesulfonylurea
N-n-Butyl-N'-tosylurea
Orinase (TN)
Tolylsulfonylbutylurea

> <INN>
tolbutamida
tolbutamide
tolbutamidum

> <CAS Registry Numbers>
64-77-7

> <DrugBank Database Links>
DB01124

> <KEGG DRUG Database Links>
D00380

> <Patent Database Links>
DE1066575
EP1088824
EP1136071
EP1258253
EP1354882
EP1391460
EP1452530
EP1479666
EP1493443
EP1500403
EP1514550
EP1533292
EP1553091
EP1611879
EP1616561
EP1634605
EP1669345
EP1671637
EP1743655
EP1785144
EP1813273
EP1829858
EP1832291
EP1832576
EP1840134
EP1884513
EP1894567
EP1897547
EP1942130
EP1946777
EP1946778
EP1980249
EP1990639
EP1992337
GB808071
US2003130345
US2004068016
US2004073037
US2004092596
US2004157927
US2005059810
US2005065196
US2005075367
US2005107371
US2005113595
US2005119246
US2005119489
US2005124656
US2005272793
US2006111585
US2006270701
US2006281802
US2007010423
US2007185104
US2007196501
US2007203134
US2007207218
US2007207222
US2007219221
US2007225351
US2007238762
US2007248660
US2007248677
US2007249735
US2007258894
US2007259043
US2007264331
US2007264334
US2008146620
US2008233606
US2008249084
US2968158
WO2005011677
WO2005012280
WO2005021540
WO2005026155
WO2005026159
WO2005044192
WO2005047248
WO2005097773
WO2006041921
WO2006083779
WO2006104349
WO2006116157
WO2006122186
WO2006124713
WO2007083146
WO2007103687
WO2007112581
WO2007128884
WO2007130882

> <PubChem Database Links>
8144417

> <Reactome Database Links>
R-HSA-211988

> <SABIO-RK Database Links>
13996

> <PubMed Citation Links>
11835228
11840346
11911494
12042355
12355256
15207658
15317941
15620874
15655519
16290322
16426753
19059420
20880646
21178111
21193530
21471135
21535124
21712613
21757329
21827497
21831467
22028182
22079696

> <UniProt Database Links>
P11712
P33263
P33264
P33265
Q08078

> <Last Modified>
25 Feb 2016

$$$$

  Marvin  12250714542D          

 11 10  0  0  0  0            999 V2000
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  1  0  0  0
  6  5  1  0  0  0  0
  6 10  1  1  0  0  0
  7  6  1  0  0  0  0
  7  1  1  0  0  0  0
  7 11  1  1  0  0  0
M  CHG  1   2  -1
M  END
> <ChEBI ID>
CHEBI:28146

> <ChEBI Name>
L-xylonate

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:21420
CHEBI:33827

> <InChIKey>
QXKAIJAYHKCRRA-NUNKFHFFSA-M

> <SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O

> <InChI>
InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1

> <Formulae>
C5H9O6

> <Charge>
-1

> <Mass>
165.12136

> <IUPAC Names>
(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate

> <PubChem Database Links>
24712286

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  03251115542D          

  7  6  0  0  1  0            999 V2000
   10.3849   -6.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703   -6.4581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9560   -6.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993   -6.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849   -5.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703   -7.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415   -6.4581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:28580

> <ChEBI Name>
3-mercaptolactic acid

> <Star>
3

> <Definition>
A (2<stereo>R</stereo>)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position.

> <Secondary ChEBI ID>
CHEBI:1572
CHEBI:20102

> <InChI>
InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1

> <SMILES>
O[C@@H](CS)C(O)=O

> <InChIKey>
OLQOVQTWRIJPRE-REOHCLBHSA-N

> <Formulae>
C3H6O3S

> <Charge>
0

> <Mass>
122.14300

> <IUPAC Names>
(2R)-2-hydroxy-3-sulfanylpropanoic acid

> <Synonyms>
(R)-2-hydroxy-3-mercaptopropanoic acid
(R)-2-hydroxy-3-sulfanylpropanoic acid
(R)-3-Mercaptolactate
(R)-3-mercaptolactic acid
3-Mercaptolactate
L-3-Mercaptolactate
L-3-mercaptolactic acid

> <PubChem Database Links>
121269858

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  03290621402D          

 24 27  0  0  1  0            999 V2000
    0.4982   -1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    2.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -1.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0741   -1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4982    0.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    0.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2162   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2127   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9307    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.9707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2127    1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0  0  0  0
 19 15  1  0  0  0  0
 15  1  1  0  0  0  0
 17 21  1  0  0  0  0
 17  2  1  0  0  0  0
 19 23  1  0  0  0  0
 19  3  1  0  0  0  0
  1  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
  2  7  1  0  0  0  0
 23  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 23  7  1  0  0  0  0
  4  5  2  0  0  0  0
  8  9  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  6  0  0  0
 19 20  1  6  0  0  0
 21 22  1  1  0  0  0
 23 24  1  1  0  0  0
M  END
> <ChEBI ID>
CHEBI:28689

> <ChEBI Name>
dehydroepiandrosterone

> <Star>
3

> <Definition>
An androstanoid that is androst-5-ene substituted by a <stereo>beta</stereo>-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands.

> <Secondary ChEBI ID>
CHEBI:40738
CHEBI:1723
CHEBI:20246
CHEBI:11911
CHEBI:86953

> <InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

> <InChIKey>
FMGSKLZLMKYGDP-USOAJAOKSA-N

> <SMILES>
[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]

> <Formulae>
C19H28O2

> <Charge>
0

> <Mass>
288.42440

> <IUPAC Names>
3beta-hydroxyandrost-5-en-17-one

> <Synonyms>
(+)-Dehydroisoandrosterone
(2R,5S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one
(3-beta)-3-Hydroxyandrost-5-en-17-one
(3beta)-3-hydroxy-Androst-5-en-17-one
(3beta,16alpha)-3,16-dihydroxy-androst-5-en-17-one
17-Chetovis
17-Hormoforin
3-beta-Hydroxy-5-androsten-17-one
3-beta-Hydroxyandrost-5-en-17-one
3b-Hydroxy-D5-androsten-17-one
3b-Hydroxyandrost-5-en-17-one
3beta-Hydroxy-D5-androsten-17-one
3beta-Hydroxyandrost-5-en-17-one
3beta-hydroxy-5-androsten-17-one
3beta-hydroxy-Androst-5-en-17-one
3beta-hydroxyandrost-5-en-17-one
5,6-Dehydroisoandrosterone
5,6-Didehydroisoandrosterone
5-Androsten-3-beta-ol-17-one
5-Androsten-3b-ol-17-one
5-Androsten-3beta-ol-17-one
5-Dehydro-Epiandrosterone
5-Dehydroepiandrosterone
Andrestenol
Androst-5-ene-3b-ol-17-one
Androst-5-ene-3beta-ol-17-one
Androsten-3beta-ol-17-one
Androstenolone
Astenile
D5-Androsten-3b-ol-17-one
D5-Androsten-3beta-ol-17-one
Deandros
Dehydro-epi-androsterone
Diandron
Diandrone
Hydroxyandrostenone
Prasterona
Prasterone
Prasteronum
Prestara
Psicosterone
trans-Dehydroandrosterone

> <DrugBank Database Links>
DB01708

> <IntEnz Database Links>
EC 3.1.6.2

> <KEGG DRUG Database Links>
D08409

> <LIPID MAPS instance Database Links>
LMST02020021

> <PubChem Database Links>
8145544

> <Reactome Database Links>
R-HSA-1606839
R-HSA-176631
R-HSA-193070
R-HSA-193073

> <Rhea Database Links>
RHEA:19873
RHEA:43932
RHEA:46192
RHEA:46220
RHEA:46628
RHEA:47220

> <SABIO-RK Database Links>
10333
12881
13076
1918
3209
3210
7634
7900
7901

> <PubMed Citation Links>
11085621
11281367
12667489
12676372
12828082
1316232
14602750
14625002
14662261
14977864
14989701
15650074
16095120
1620285
16487434
16521435
17185878
18634257
2141293
24256992
24424045
3160310
6210977

> <UniProt Database Links>
C8YUV0
O00204
O13902
O14756
O35400
O57525
O60017
O73853
O74192
O74215
P05093
P05185
P07631
P07741
P08842
P11715
P12394
P14060
P15392
P15589
P19100
P27786
P30437
P43550
P45510
P45512
P49888
P50427
P52839
P54838
P70085
P70687
P70694
P78055
P9WQP6
P9WQP7
Q06520
Q29497
Q29YR5
Q2AC31
Q2XVA1
Q4JK73
Q55EE0
Q5NUL3
Q5NVG2
Q64410
Q6AYS8
Q7T2V2
Q7TMA4
Q8HYM9
Q8HYN0
Q8HYN1
Q8LE52
Q8NBQ5
Q8T5C6
Q8W257
Q91Z85
Q92113
Q95328
Q96J66
Q9EQ06
Q9FG59
Q9FRL8
Q9FWR4
Q9GLD2
Q9GMC7
Q9GMC8
Q9GZR5
Q9JJL3
Q9N0U7
Q9NPD5
Q9NSA0
Q9QXZ6
Q9QZX8
Q9R1U7
Q9RA32
Q9Y694
Q9Y6L6

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  10201210542D          

 81 85  0  0  1  0            999 V2000
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   13.4812   -2.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.4812   -1.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1961   -3.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961   -1.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6762   -1.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0538   -1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7684   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3394   -1.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5332   -6.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2463   -8.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -7.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332   -7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -7.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805  -10.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660  -10.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3950  -10.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3950  -11.4558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6805  -11.8683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9660  -11.4558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1093  -11.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805  -12.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516  -11.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515  -10.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2477   -7.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0537   -0.5954    0.0000 R#  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  6  0  0  0
  9 11  1  1  0  0  0
  7  9  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 35  1  1  1  0  0  0
 36 41  1  6  0  0  0
 38 42  1  1  0  0  0
 40 43  1  1  0  0  0
 39 44  1  1  0  0  0
 45 44  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  1  0  0  0  0
 46 43  1  1  0  0  0
 47 52  1  6  0  0  0
 49 53  1  1  0  0  0
 51 54  1  6  0  0  0
 50 55  1  1  0  0  0
 56 55  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 62  1  0  0  0  0
 57 53  1  1  0  0  0
 58 63  1  6  0  0  0
 60 64  1  1  0  0  0
 62 65  1  1  0  0  0
 61 66  1  1  0  0  0
 67 66  1  0  0  0  0
 52 68  1  0  0  0  0
 68 69  2  0  0  0  0
 71 70  1  0  0  0  0
 72 70  1  0  0  0  0
 72 63  1  1  0  0  0
 72 73  1  0  0  0  0
 73 76  1  1  0  0  0
 73 74  1  0  0  0  0
 74 77  1  6  0  0  0
 74 75  1  0  0  0  0
 75 71  1  0  0  0  0
 75 78  1  6  0  0  0
 71 79  1  6  0  0  0
 68 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  RGP  1  81   1
M  END
> <ChEBI ID>
CHEBI:28743

> <ChEBI Name>
alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer

> <Star>
3

> <Definition>
A glycopentaosylceramide having <stereo>alpha</stereo>-<stereo>L</stereo>-Fuc-(1<arrow>right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-GlcNAc-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-Glc as the glycopentaosyl component.

> <Secondary ChEBI ID>
CHEBI:9793
CHEBI:22086

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O

> <Formulae>
C51H89N2O27R

> <Charge>
0

> <IUPAC Names>
N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide

> <Synonyms>
(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1
Fucalpha1-2Galbeta3GlcNAcbeta4Galbeta4Glcbeta1-1'Cer
H type 1 glycolipid
IV2-a-Fuc-Lc4Cer
IV2Fuc-Lc4Cer
N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide
alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GlcNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer
alpha-L-fucosyl-(1->2)- beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine
alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide

> <IntEnz Database Links>
EC 2.4.1.69

> <PubChem Database Links>
124349056

> <Rhea Database Links>
RHEA:32175

> <PubMed Citation Links>
1373469
1528196
21149694
3392043
9111138

> <UniProt Database Links>
O09160
O77485
O77486
O77487
P19526
P97353
Q10979
Q10980
Q10981
Q10982
Q10983
Q10984
Q28113
Q29043
Q54QG0
Q866C5
Q866C7
Q866C9
Q866D2
Q866D6
Q866D9
Q866E1
Q866E4
Q866E6
Q866E7
Q866E8
Q866F0
Q866F1
Q9JL27
Q9M5Q1
Q9SWH5
Q9TTC7
Q9TUD4
Q9TUD6

> <Last Modified>
10 Feb 2016

$$$$

  Marvin  12060709512D          

 12 13  0  0  0  0            999 V2000
   -2.1520    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    2.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    3.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
 11  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  8  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  9  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:28883

> <ChEBI Name>
quinoline-4,8-diol

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:1759
CHEBI:26505

> <InChIKey>
PYELIMVFIITPER-UHFFFAOYSA-N

> <SMILES>
Oc1ccnc2c(O)cccc12

> <InChI>
InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)

> <Formulae>
C9H7NO2

> <Charge>
0

> <Mass>
161.15742

> <IUPAC Names>
quinoline-4,8-diol

> <Beilstein Registry Numbers>
129547

> <PubChem Database Links>
46530448

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  01120612442D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <ChEBI ID>
CHEBI:29033

> <ChEBI Name>
iron(2+)

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:34754
CHEBI:49599
CHEBI:13321
CHEBI:13319
CHEBI:21129
CHEBI:24876

> <InChI>
InChI=1S/Fe/q+2

> <SMILES>
[Fe++]

> <InChIKey>
CWYNVVGOOAEACU-UHFFFAOYSA-N

> <Formulae>
Fe

> <Charge>
+2

> <Mass>
55.84500

> <IUPAC Names>
iron(2+)
iron(2+) ion
iron(II) cation

> <Synonyms>
Armco iron
Carbonyl iron
FE
Fe(2+)
Ferrovac e
Hematite
Infed
LOHA
Limonite
Magnetite
Malleable iron
Metopirone
Metyrapone
PZHO
Pzh2M
Remko
Suy-B 2
Taconite
Venofer
Wrought iron
iron ion(2+)

> <CAS Registry Numbers>
15438-31-0

> <Gmelin Registry Numbers>
6845

> <BioModels Database Links>
BIOMD0000000199
BIOMD0000000575

> <IntAct Database Links>
EBI-2929940
EBI-2929949
EBI-2929961
EBI-3509117

> <IntEnz Database Links>
EC 1.13.11.2
EC 1.13.11.20
EC 1.13.11.54
EC 1.13.11.74
EC 1.13.11.75
EC 1.13.11.76
EC 1.13.11.77
EC 1.13.11.78
EC 1.13.11.n1
EC 1.14.11.1
EC 1.14.11.10
EC 1.14.11.11
EC 1.14.11.12
EC 1.14.11.13
EC 1.14.11.14
EC 1.14.11.15
EC 1.14.11.16
EC 1.14.11.17
EC 1.14.11.18
EC 1.14.11.19
EC 1.14.11.2
EC 1.14.11.20
EC 1.14.11.22
EC 1.14.11.23
EC 1.14.11.24
EC 1.14.11.25
EC 1.14.11.26
EC 1.14.11.27
EC 1.14.11.28
EC 1.14.11.29
EC 1.14.11.3
EC 1.14.11.30
EC 1.14.11.31
EC 1.14.11.32
EC 1.14.11.35
EC 1.14.11.36
EC 1.14.11.37
EC 1.14.11.38
EC 1.14.11.39
EC 1.14.11.4
EC 1.14.11.40
EC 1.14.11.41
EC 1.14.11.42
EC 1.14.11.43
EC 1.14.11.44
EC 1.14.11.46
EC 1.14.11.48
EC 1.14.11.49
EC 1.14.11.6
EC 1.14.11.7
EC 1.14.11.8
EC 1.14.11.9
EC 1.14.11.n2
EC 1.14.12.10
EC 1.14.12.23
EC 1.14.14.18
EC 1.14.20.3
EC 1.14.99.36
EC 1.14.99.48
EC 1.14.99.50
EC 1.14.99.51
EC 1.14.99.52
EC 1.16.3.1
EC 1.16.3.2
EC 1.16.5.1
EC 1.19.6.1
EC 1.3.1.53
EC 1.9.98.1
EC 1.9.99.1
EC 2.1.1.29
EC 2.7.7.21
EC 2.7.7.25
EC 3.1.4.56
EC 3.5.1.88
EC 3.5.4.39
EC 3.5.4.8
EC 3.5.4.n2
EC 3.5.4.n3
EC 4.2.1.152
EC 4.4.1.21
EC 4.4.1.24
EC 4.99.1.1
EC 4.99.1.4
EC 5.4.4.7

> <PubChem Database Links>
8145486

> <Rhea Database Links>
RHEA:11148
RHEA:11436
RHEA:11484
RHEA:11972
RHEA:12496
RHEA:13089
RHEA:13521
RHEA:13949
RHEA:13981
RHEA:14281
RHEA:14757
RHEA:15061
RHEA:15189
RHEA:15233
RHEA:15237
RHEA:15617
RHEA:15849
RHEA:16145
RHEA:16465
RHEA:16581
RHEA:16909
RHEA:17249
RHEA:17597
RHEA:18597
RHEA:18677
RHEA:19341
RHEA:19721
RHEA:19909
RHEA:20549
RHEA:21324
RHEA:21520
RHEA:21764
RHEA:21916
RHEA:22584
RHEA:24236
RHEA:24360
RHEA:25852
RHEA:25856
RHEA:27417
RHEA:28486
RHEA:28795
RHEA:29439
RHEA:29579
RHEA:30155
RHEA:30211
RHEA:30223
RHEA:30227
RHEA:30403
RHEA:32367
RHEA:32643
RHEA:37039
RHEA:37363
RHEA:38039
RHEA:38047
RHEA:42960
RHEA:43108
RHEA:45032
RHEA:45036
RHEA:45040
RHEA:45044
RHEA:45096
RHEA:45464
RHEA:46232
RHEA:46236
RHEA:46240
RHEA:46244
RHEA:46248
RHEA:46252
RHEA:46256
RHEA:46260
RHEA:46264
RHEA:46268
RHEA:46272
RHEA:46280
RHEA:46284
RHEA:46288
RHEA:46332
RHEA:46360
RHEA:46364
RHEA:46368
RHEA:46372
RHEA:46396
RHEA:46404
RHEA:46420
RHEA:46424
RHEA:46512
RHEA:46520
RHEA:46524
RHEA:46528
RHEA:46532
RHEA:46536
RHEA:46540
RHEA:46544
RHEA:46548
RHEA:46552
RHEA:46556
RHEA:46560
RHEA:46680
RHEA:46752
RHEA:46792
RHEA:46796
RHEA:47140
RHEA:47144
RHEA:47248
RHEA:48712

> <SABIO-RK Database Links>
106
10786
10871
1123
11885
1216
12392
12654
12655
1268
12680
12774
12963
13063
13090
13091
13092
13093
13293
1374
2337
2444
2446
283
393
471
476
5233
583
5918
665
674
6747
6748
7055
7156
7268
7777
7802
802
8067
8439
8496
8668
8707
8992
9752

> <PubMed Citation Links>
16244395
16271102
16277000
16280434
16298820
16305466
16325530
16339686
16339692
16394886
16424659
16459164
16545687
16671562
16772883
16800349
16818273
16939866
17010049
17017520
17017567
24023812
9720975

> <UniProt Database Links>
A0AFT8
A0AHG3
A0AI91
A0AKI2
A0AUJ5
A0AYZ2
A0B1L8
A0B5S0
A0B624
A0JZ01
A0K4S2
A0K8T1
A0KG57
A0KGI3
A0KL51
A0KLD7
A0KP37
A0KPN5
A0KQJ4
A0KT36
A0KTQ2
A0KUE6
A0KZT8
A0L5L8
A0LEJ7
A0LNI2
A0LRS4
A0LUE1
A0M1X3
A0M3P3
A0PL52
A0PME7
A0PNK2
A0PNU6
A0Q2U7
A0Q5C7
A0Q6Z1
A0Q864
A0QHT7
A0QKR4
A0QQP8
A0QSS1
A0QX29
A0R1T3
A0R647
A0R692
A0R8V9
A0RD64
A0RI45
A0RJE3
A0RK18
A0RM88
A0RMI6
A0RNU4
A1A0P1
A1A1Q5
A1A2Z1
A1A5Q5
A1A8E1
A1A944
A1A9S2
A1AEN2
A1AFE8
A1AFY6
A1AGH8
A1AGQ2
A1AJI8
A1ARX8
A1ASJ7
A1AVU5
A1AXM9
A1B3J6
A1BB44
A1BHK0
A1BJ68
A1C408
A1C874
A1CCP2
A1CED0
A1CH02
A1CXT5
A1CYM1
A1DA64
A1DA84
A1DB76
A1DFW7
A1IQ95
A1JJS8
A1JK16
A1JLS2
A1JNA4
A1JP10
A1JPV6
A1JQW9
A1JRZ1
A1JSB7
A1JU34
A1K320
A1K6Y7
A1K8P4
A1K9D9
A1KAI4
A1KFQ1
A1KIS5
A1KPB0
A1KRE5
A1KS96
A1KSY0
A1KU10
A1KW60
A1KW99
A1L4T4
A1R0J1
A1R8N0
A1RHK8
A1RN08
A1RVQ8
A1RXD1
A1S3S8
A1S8I8
A1S8N7
A1SMX2
A1SR92
A1SRP9
A1SRR5
A1SRX1
A1SZZ2
A1T320
A1T571
A1T8R1
A1TCX1
A1TP41
A1TRM6
A1TYE0
A1TZ35
A1U0R2
A1U5I2
A1UAD9
A1UC23
A1UFU2
A1UJP3
A1UQZ7
A1UUB4
A1V0U1
A1V5R9
A1VD24
A1VM52
A1VQ02
A1VQD4
A1VYL5
A1W0W0
A1W3D7
A1W6W1
A1W9P4
A1WH85
A1WHJ5
A1WMG0
A1WW56
A1WWP8
A1WYD5
A1WZH8
A1YVX4
A2BJY9
A2BNK7
A2BPV2
A2BQ06
A2BS76
A2BU25
A2BVD2
A2BVI7
A2BXM8
A2BZN6
A2C0S7
A2C0Y4
A2C3W6
A2C7G2
A2C7Q7
A2CBC7
A2CBN5
A2QAF9
A2QHX0
A2QXL3
A2R8S7
A2RCM9
A2RD59
A2RGI0
A2RHY8
A2RI22
A2RJK2
A2RJS3
A2RSX7
A2RUC4
A2S570
A2SAN1
A2SFJ5
A2SFL8
A2SIR1
A2SM89
A2SPE0
A2SR70
A2VE04
A2XCT8
A2Y3Q5
A2Z7C4
A3CKS0
A3CPX9
A3CXJ6
A3CXS0
A3D134
A3D1Q4
A3D709
A3D8P6
A3DCX4
A3DJ13
A3DMS9
A3KGZ2
A3KP59
A3KPR5
A3LP72
A3LZU8
A3M1D8
A3M1P7
A3M1Y4
A3MLE3
A3MNA4
A3MSX6
A3N1C4
A3N1L8
A3N338
A3N3M9
A3NBE8
A3ND73
A3NK14
A3NX81
A3NYY2
A3P5N3
A3P7W1
A3PBJ3
A3PBP9
A3PE10
A3PG14
A3PTZ4
A3PVQ4
A3PZF2
A3Q338
A3QBM3
A3QBZ5
A3QH00
A4FFQ4
A4FZ86
A4G0F9
A4G0L4
A4G2A7
A4G419
A4G8D5
A4GAG3
A4H5X5
A4H7G5
A4HU70
A4HVU6
A4HYT9
A4IJU4
A4IKU8
A4ILL8
A4IP74
A4IS03
A4IWA2
A4IYH5
A4JBR6
A4JG35
A4JLT6
A4JPY0
A4QBT6
A4QEC1
A4QP81
A4RDI6
A4REV8
A4SCN7
A4SFP2
A4SHL4
A4SIF7
A4SIY8
A4SRB1
A4SRH0
A4ST57
A4SYB3
A4SZK1
A4T2T4
A4T8B7
A4T9I1
A4TEN0
A4TGU8
A4TH23
A4THT1
A4TI59
A4TLZ3
A4TNC6
A4TPA3
A4TPN0
A4TPZ1
A4TQ57
A4VFH8
A4VHG9
A4VI91
A4VKZ1
A4VLU6
A4VM82
A4VRX0
A4VSP7
A4VTE8
A4VVI4
A4VXS1
A4VYZ0
A4VZM6
A4W1U2
A4W418
A4W7F9
A4W7Z2
A4W8F0
A4WCK2
A4WDQ1
A4WE99
A4WEJ9
A4WF95
A4WFH1
A4WKT1
A4WWN6
A4XM18
A4XNB3
A4XQF5
A4XR78
A4XUX3
A4XZK6
A4Y091
A4Y3Y4
A4Y4F3
A4Y8Y7
A4YIW0
A4YK33
A4YLB9
A4YWV8
A4Z1C6
A5CE49
A5CF65
A5CVM3
A5CXE4
A5D1C0
A5D9A7
A5DCB6
A5DLW3
A5DR89
A5E0Z9
A5E5I9
A5E8T8
A5EBK6
A5EBP8
A5EES7
A5EHJ0
A5ESQ7
A5EVY3
A5EWL8
A5EWZ5
A5F6G4
A5F9A3
A5F9E8
A5F9I5
A5FC71
A5FGV5
A5FPR2
A5FRA7
A5FUG5
A5G3X1
A5GDG7
A5GJ71
A5GJF5
A5GMV4
A5GQU9
A5GR53
A5GS98
A5I738
A5ID85
A5IEF9
A5IHG9
A5IKS6
A5IL01
A5ILS1
A5IS16
A5IS17
A5IUJ5
A5IUS9
A5IYB2
A5JTM5
A5JTM6
A5JZ19
A5N5B9
A5PK74
A5TZF5
A5U2I9
A5U894
A5U9Z9
A5UB85
A5UCU6
A5UDW5
A5UEB4
A5UFM4
A5UH01
A5UH92
A5UHR4
A5UJL1
A5UM10
A5UMH5
A5US58
A5VDM3
A5VDM4
A5VID8
A5VJ71
A5VLS3
A5VLV3
A5VSL6
A5VTJ7
A5VX68
A5VXI4
A5VYH6
A5VYU4
A5W1H7
A5WBG1
A5WCC7
A5WEG6
A5WFM3
A5WH56
A6BM06
A6H0E7
A6KYS6
A6L5E2
A6L7J9
A6L9R8
A6LKP0
A6LQD5
A6LST9
A6Q2Y9
A6Q5L0
A6Q6J3
A6Q6Q3
A6QDF1
A6QG31
A6QG32
A6QG34
A6QG37
A6QIP6
A6QIX8
A6QLA4
A6RGC8
A6RTU0
A6SX71
A6T228
A6T461
A6T463
A6T672
A6T6Q6
A6T7W1
A6TAC8
A6TD45
A6TDX0
A6TE46
A6TEU0
A6TF07
A6TRW8
A6U0U7
A6U0U8
A6U3D4
A6U3L9
A6UDR4
A6UQY8
A6UR12
A6US28
A6UUS5
A6UW53
A6UZ83
A6V4H6
A6V7A7
A6VBN0
A6VC51
A6VDR9
A6VHX1
A6VI22
A6VJ51
A6VLR9
A6VM61
A6VPZ6
A6VQW2
A6VTB4
A6VU47
A6VUX4
A6VXF8
A6VZ12
A6W504
A6WJ89
A6WKK4
A6WQU6
A6WRX8
A6WXJ1
A6X6W2
A6X798
A6ZKL2
A6ZN61
A6ZZI7
A7E4S9
A7EZ86
A7FE71
A7FEX4
A7FGU7
A7FK86
A7FL85
A7FLL2
A7FLR2
A7FLY4
A7FNK2
A7FNS9
A7FYQ8
A7GIP8
A7GS63
A7GU63
A7GWQ0
A7H0K1
A7H245
A7H2H9
A7H4N6
A7HAA4
A7HD43
A7HGZ6
A7HLB0
A7HP27
A7HQ17
A7HU87
A7HZP2
A7I0U3
A7I5I7
A7IDU0
A7MEY6
A7MJ28
A7MJ67
A7MJU0
A7MK12
A7MKK9
A7MLL8
A7MLY0
A7MNM8
A7MPE9
A7MTP0
A7N121
A7NBJ3
A7NDW6
A7NEB6
A7NPM9
A7RIT9
A7WXE5
A7X148
A7X149
A7X153
A7X4L9
A7X4Y8
A7Z3X7
A7Z800
A7ZE60
A7ZEQ3
A7ZGE2
A7ZI95
A7ZIN5
A7ZJL8
A7ZJM7
A7ZQC0
A7ZR88
A7ZRU6
A7ZSP4
A7ZVL9
A7ZWZ5
A7ZXD3
A7ZY61
A7ZY70
A8A3G9
A8A4M1
A8A591
A8A5H5
A8A847
A8A948
A8AIW9
A8ANI2
A8ANP5
A8API1
A8APV4
A8AQI1
A8AQS4
A8AUT2
A8AV30
A8E534
A8ER22
A8ER74
A8ESR5
A8EXA5
A8EXV2
A8F0B2
A8F0E3
A8F524
A8FBM6
A8FCH1
A8FGJ6
A8FKI7
A8FKS9
A8FMQ4
A8FN22
A8FS64
A8FSK6
A8FYW3
A8G3I5
A8G3P0
A8G5V8
A8G9Y3
A8GA14
A8GAB0
A8GAV7
A8GBU5
A8GGU6
A8GJ49
A8GJV1
A8GKG5
A8GKQ1
A8GM49
A8GMJ8
A8GQJ1
A8GU95
A8GYD7
A8H152
A8H1J7
A8H783
A8INH8
A8LE21
A8LP83
A8MCC8
A8N4R7
A8N4R8
A8QBZ2
A8QFQ3
A8WMD5
A8X3V8
A8XEA2
A8Y9I2
A8YMJ4
A8YUR0
A8YXQ1
A8YYA0
A8Z1R0
A8Z1R1
A8Z1R5
A8Z4V2
A8Z5V9
A8ZUK5
A9A1T2
A9A6L6
A9A8Q7
A9A8V8
A9AGR3
A9ANA0
A9B546
A9BBH5
A9BEE9
A9BUB4
A9BVZ7
A9C3G0
A9C3R8
A9C3R9
A9EVN4
A9FCY0
A9FDL0
A9H259
A9H8G4
A9HE41
A9HZV6
A9ILK4
A9IP11
A9IQD9
A9IZF6
A9KCK3
A9KGX9
A9KM99
A9KMJ6
A9KXQ7
A9L0U6
A9L129
A9L5I3
A9LZ77
A9M0D3
A9M0P7
A9M464
A9M8M3
A9MCA1
A9MDJ3
A9MFZ6
A9MIS0
A9MLY4
A9MME5
A9MN80
A9MPV5
A9MQM1
A9MQR4
A9MST4
A9MT45
A9MW82
A9N4Q8
A9N4U5
A9N5Y7
A9N8B1
A9NCX7
A9NHW6
A9R0Q8
A9R0V3
A9R2Z6
A9R4P9
A9R6H6
A9R6R1
A9R7E3
A9R927
A9SCJ6
A9SDW6
A9SS00
A9VCM7
A9VFE2
A9VI99
A9VJK2
A9VLF6
A9W0N8
A9WHG7
A9WXE2
A9WZA3
A9X7L0
B0B7S2
B0B858
B0B9U7
B0BBH7
B0BBY7
B0BCC3
B0BQ60
B0BQF0
B0BSG9
B0BTC2
B0BTL7
B0BVX7
B0C4F3
B0C7S8
B0CIE0
B0CRL4
B0JJJ4
B0JRN7
B0JUK9
B0K292
B0KA11
B0KI37
B0KJ82
B0KNF5
B0KPJ6
B0R5N7
B0R6L9
B0RQK3
B0RRL3
B0RSM4
B0RUZ7
B0RXI2
B0S139
B0S194
B0SF60
B0SFU6
B0SHH1
B0SNJ9
B0SP94
B0SQM2
B0T179
B0T1S9
B0TGS8
B0TIN7
B0TJD1
B0TR04
B0TX13
B0TZ67
B0U3A5
B0U431
B0U456
B0U4B5
B0U4M4
B0U4X0
B0UEE1
B0UPD3
B0URI0
B0USH5
B0UVD9
B0UWE5
B0UWZ5
B0V4R8
B0V811
B0VDE5
B0VEC9
B0VKC7
B0VL49
B0VLE0
B0VMC8
B0VNL8
B0WMG3
B0XTJ7
B0XVP0
B0Y5N4
B0Y9Z9
B0YAX5
B0YLW8
B1AJ51
B1AJA6
B1GZ10
B1GZ70
B1GZV6
B1I504
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> <Last Modified>
27 Jan 2016

$$$$

  Marvin  01120612452D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <ChEBI ID>
CHEBI:29108

> <ChEBI Name>
calcium(2+)

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:3308
CHEBI:22988
CHEBI:48760

> <InChIKey>
BHPQYMZQTOCNFJ-UHFFFAOYSA-N

> <SMILES>
[Ca++]

> <InChI>
InChI=1S/Ca/q+2

> <Formulae>
Ca

> <Charge>
+2

> <Mass>
40.07800

> <IUPAC Names>
calcium(2+)

> <Synonyms>
Ca
Ca(2+)
Calcium element
calcium
calcium, doubly charged positive ion

> <CAS Registry Numbers>
14127-61-8

> <Gmelin Registry Numbers>
6850

> <BioModels Database Links>
BIOMD0000000039
BIOMD0000000043
BIOMD0000000044
BIOMD0000000045
BIOMD0000000047
BIOMD0000000058
BIOMD0000000059
BIOMD0000000088
BIOMD0000000098
BIOMD0000000100
BIOMD0000000113
BIOMD0000000114
BIOMD0000000115
BIOMD0000000117
BIOMD0000000119
BIOMD0000000122
BIOMD0000000123
BIOMD0000000124
BIOMD0000000128
BIOMD0000000138
BIOMD0000000145
BIOMD0000000152
BIOMD0000000153
BIOMD0000000161
BIOMD0000000162
BIOMD0000000183
BIOMD0000000184
BIOMD0000000202
BIOMD0000000224
BIOMD0000000246
BIOMD0000000276
BIOMD0000000277
BIOMD0000000304
BIOMD0000000326
BIOMD0000000329
BIOMD0000000330
BIOMD0000000348
BIOMD0000000349
BIOMD0000000354
BIOMD0000000355
BIOMD0000000373
BIOMD0000000374
BIOMD0000000375
BIOMD0000000376
BIOMD0000000378
BIOMD0000000400
BIOMD0000000464
BIOMD0000000467
BIOMD0000000468
BIOMD0000000469
BIOMD0000000470
BIOMD0000000508
BIOMD0000000509
BIOMD0000000601

> <IntAct Database Links>
EBI-11428303
EBI-11472044
EBI-11476674
EBI-11476698
EBI-11478034
EBI-11479365
EBI-11666884
EBI-1748810
EBI-1794765
EBI-2120666
EBI-2120673
EBI-2120680
EBI-2353529
EBI-2353539
EBI-2353692
EBI-2353700
EBI-2353729
EBI-2354667
EBI-2361416
EBI-2434409
EBI-2434420
EBI-2434432
EBI-2434443
EBI-4421695
EBI-6268517
EBI-6268520
EBI-6268559
EBI-6900376
EBI-6900482

> <IntEnz Database Links>
EC 1.1.5.2
EC 1.11.2.2
EC 1.4.1.19
EC 1.6.3.1
EC 1.7.2.2
EC 1.7.2.5
EC 2.3.2.13
EC 2.4.1.41
EC 2.7.1.117
EC 2.7.1.120
EC 2.7.1.123
EC 2.7.1.127
EC 2.7.1.174
EC 2.7.1.n5
EC 2.7.11.17
EC 2.7.11.18
EC 2.7.11.19
EC 2.7.11.20
EC 3.1.1.25
EC 3.1.1.32
EC 3.1.1.4
EC 3.2.1.158
EC 3.4.22.52
EC 3.4.22.53
EC 3.4.22.54
EC 3.4.24.12
EC 3.4.24.17
EC 3.4.24.22
EC 3.4.24.23
EC 3.4.24.24
EC 3.4.24.26
EC 3.4.24.27
EC 3.4.24.28
EC 3.4.24.29
EC 3.4.24.34
EC 3.4.24.35
EC 3.4.24.36
EC 3.4.24.58
EC 3.4.24.6
EC 3.4.24.65
EC 3.6.1.5
EC 3.6.3.8
EC 4.2.1.111
EC 4.3.3.1
EC 4.99.1.5
EC 5.3.3.2

> <PubChem Database Links>
8145461

> <Reactome Database Links>
R-HSA-111881
R-HSA-111883
R-HSA-111913
R-HSA-111915
R-HSA-111956
R-HSA-111970
R-HSA-112282
R-HSA-114553
R-HSA-114683
R-HSA-114684
R-HSA-114697
R-HSA-1168373
R-HSA-1168376
R-HSA-1168635
R-HSA-139854
R-HSA-139855
R-HSA-139941
R-HSA-140599
R-HSA-140664
R-HSA-140686
R-HSA-140696
R-HSA-140700
R-HSA-140736
R-HSA-140748
R-HSA-140769
R-HSA-140777
R-HSA-140791
R-HSA-140823
R-HSA-140825
R-HSA-140840
R-HSA-140847
R-HSA-140851
R-HSA-140870
R-HSA-140872
R-HSA-141026
R-HSA-141040
R-HSA-141046
R-HSA-1454843
R-HSA-1482604
R-HSA-1482612
R-HSA-1482656
R-HSA-1482679
R-HSA-1482685
R-HSA-1482759
R-HSA-1482771
R-HSA-1482776
R-HSA-1482816
R-HSA-1482825
R-HSA-1482828
R-HSA-1482856
R-HSA-1482862
R-HSA-1482868
R-HSA-1482884
R-HSA-1482887
R-HSA-1482897
R-HSA-1482900
R-HSA-1482907
R-HSA-1497784
R-HSA-1497796
R-HSA-1497810
R-HSA-158137
R-HSA-158164
R-HSA-158278
R-HSA-158333
R-HSA-158419
R-HSA-1602368
R-HSA-1602374
R-HSA-1602377
R-HSA-1602398
R-HSA-1602417
R-HSA-1602446
R-HSA-1606789
R-HSA-1606807
R-HSA-1606839
R-HSA-1614362
R-HSA-166721
R-HSA-166726
R-HSA-166753
R-HSA-166792
R-HSA-1675928
R-HSA-1675939
R-HSA-1675961
R-HSA-1676024
R-HSA-1676109
R-HSA-1676206
R-HSA-1678650
R-HSA-169683
R-HSA-173626
R-HSA-1793182
R-HSA-1793207
R-HSA-1855153
R-HSA-1855177
R-HSA-1855214
R-HSA-1855221
R-HSA-187020
R-HSA-201783
R-HSA-201787
R-HSA-202110
R-HSA-202111
R-HSA-202127
R-HSA-202129
R-HSA-202137
R-HSA-202144
R-HSA-2089943
R-HSA-210420
R-HSA-2160884
R-HSA-2160892
R-HSA-2161768
R-HSA-2161907
R-HSA-2161917
R-HSA-2248891
R-HSA-2316352
R-HSA-2424243
R-HSA-2514867
R-HSA-2514891
R-HSA-2534206
R-HSA-2534260
R-HSA-2534359
R-HSA-2581474
R-HSA-2586748
R-HSA-264976
R-HSA-265153
R-HSA-265166
R-HSA-265178
R-HSA-265179
R-HSA-265296
R-HSA-265301
R-HSA-265645
R-HSA-266050
R-HSA-266051
R-HSA-2684901
R-HSA-2685505
R-HSA-2730664
R-HSA-2730849
R-HSA-2730867
R-HSA-2730871
R-HSA-2730872
R-HSA-2744242
R-HSA-2744361
R-HSA-2855020
R-HSA-2855054
R-HSA-2855077
R-HSA-2855125
R-HSA-3229181
R-HSA-3229213
R-HSA-3295579
R-HSA-354066
R-HSA-354073
R-HSA-354087
R-HSA-354124
R-HSA-354149
R-HSA-354165
R-HSA-372693
R-HSA-372697
R-HSA-372705
R-HSA-377640
R-HSA-377641
R-HSA-377643
R-HSA-377644
R-HSA-379048
R-HSA-380073
R-HSA-381446
R-HSA-381798
R-HSA-3827958
R-HSA-389463
R-HSA-390593
R-HSA-390595
R-HSA-390597
R-HSA-390598
R-HSA-392831
R-HSA-399712
R-HSA-400492
R-HSA-416639
R-HSA-418309
R-HSA-418365
R-HSA-419001
R-HSA-420724
R-HSA-420739
R-HSA-421007
R-HSA-422021
R-HSA-4224014
R-HSA-425661
R-HSA-425678
R-HSA-425822
R-HSA-426223
R-HSA-427910
R-HSA-429016
R-HSA-429415
R-HSA-429441
R-HSA-429529
R-HSA-432164
R-HSA-4332358
R-HSA-4332359
R-HSA-4332363
R-HSA-4332390
R-HSA-434798
R-HSA-4420052
R-HSA-442715
R-HSA-442725
R-HSA-442732
R-HSA-442760
R-HSA-443480
R-HSA-445699
R-HSA-445700
R-HSA-445704
R-HSA-445705
R-HSA-445797
R-HSA-445813
R-HSA-451311
R-HSA-4551451
R-HSA-4551465
R-HSA-481009
R-HSA-5138432
R-HSA-5210892
R-HSA-5210909
R-HSA-5210912
R-HSA-5210918
R-HSA-5210921
R-HSA-5210923
R-HSA-5210932
R-HSA-5210935
R-HSA-5210943
R-HSA-5210944
R-HSA-5210947
R-HSA-5210959
R-HSA-5218813
R-HSA-5218823
R-HSA-5223304
R-HSA-5229194
R-HSA-5260201
R-HSA-5263618
R-HSA-5263628
R-HSA-5263633
R-HSA-5333671
R-HSA-5333678
R-HSA-5578883
R-HSA-5591040
R-HSA-5591052
R-HSA-5591086
R-HSA-5602080
R-HSA-5603467
R-HSA-5604929
R-HSA-5606996
R-HSA-5607002
R-HSA-5607058
R-HSA-5621615
R-HSA-5625841
R-HSA-5626270
R-HSA-5626316
R-HSA-5626356
R-HSA-5626507
R-HSA-5626549
R-HSA-5668978
R-HSA-5672304
R-HSA-5672965
R-HSA-5672972
R-HSA-5672973
R-HSA-5672978
R-HSA-5672980
R-HSA-5696131
R-HSA-5696183
R-HSA-622326
R-HSA-629595
R-HSA-71541
R-HSA-71588
R-HSA-74448
R-HSA-74885
R-HSA-749448
R-HSA-749452
R-HSA-749454
R-HSA-749456
R-HSA-74948
R-HSA-751040
R-HSA-936883
R-HSA-975311
R-HSA-976723
R-HSA-976734
R-HSA-976817
R-HSA-977224

> <Rhea Database Links>
RHEA:18105
RHEA:29255
RHEA:29671

> <SABIO-RK Database Links>
10087
1027
10282
10299
10305
10358
1113
1117
1146
1147
1181
12062
12126
12142
12227
12228
12229
12230
12321
12376
12402
12403
12484
12937
12962
13035
13036
13037
13050
13140
13141
13150
1318
1322
13290
13291
13292
1334
1338
13532
13636
13638
13684
13799
13800
13801
13802
13803
1404
142
1422
1424
1430
1567
1617
1668
1699
1792
1830
1891
1923
200
246
2497
269
270
294
3141
3197
3198
3229
3231
3786
397
4095
434
444
5154
545
594
6
620
6476
6509
6605
6645
670
6743
6779
69
6949
7029
7330
736
75
76
7841
7842
8
8163
8458
9
9582
9608
9695
9724

> <PubMed Citation Links>
11683549
15671236
15860827
15885294
16034903
16244393
16481635
16704554
16718844
22546835
24023812
297449
9278463

> <UniProt Database Links>
A0A1F4
A0A315
A0A8J8
A0AAR7
A0AVX7
A0FGR8
A0FGR9
A0FKG7
A0JJX5
A0JMD4
A0JN54
A0JND9
A0JNJ5
A0JP43
A0JP75
A0JPQ4
A0KSX7
A0M8R8
A0M8S9
A0M8V0
A0MFS9
A0MSJ1
A0PFK7
A0PJX0
A0QNE0
A0R0W9
A0R626
A0R6E0
A0T0G9
A0T0W2
A0ZSF2
A0ZSF3
A0ZSF4
A0ZSF5
A0ZSF6
A0ZSF7
A0ZZ15
A1A4K5
A1A5B4
A1A5H8
A1A5Y0
A1A600
A1A9J9
A1A9K1
A1ACV5
A1AD20
A1AIE8
A1AIR1
A1C4B8
A1CP08
A1CRW4
A1CYB8
A1D1W1
A1D4S1
A1D5E3
A1DBJ7
A1DCY5
A1DPF0
A1E9Q4
A1E9Y8
A1EGX6
A1IGV8
A1JKV8
A1JML8
A1JMM2
A1JU75
A1JU76
A1KYZ2
A1KZ92
A1RNQ3
A1S3A0
A1X151
A1XQV4
A1XQX0
A1XQX2
A1XQX8
A1XQY1
A1XXJ9
A1YES6
A1YFZ3
A2A259
A2A6M5
A2AGL3
A2AHC3
A2AHL1
A2AJ15
A2AJ76
A2AP18
A2ARP9
A2ARV4
A2ASQ1
A2ASZ8
A2AV25
A2AVA0
A2BGD5
A2BP21
A2BUK1
A2C057
A2C6Q1
A2CEA7
A2CEQ0
A2CJE2
A2CJE3
A2CJE4
A2D4U1
A2D670
A2IBY8
A2Q8K8
A2QAS2
A2QV36
A2RUV0
A2SW69
A2T309
A2T3M3
A2T3P5
A2T3Q0
A2T6K4
A2T6Y4
A2T7I6
A2V735
A2V9Z4
A2VCU8
A2VD23
A2VDH3
A2VDT1
A2VDV2
A2VDW6
A2VDZ9
A2VE08
A2VEI2
A2WN93
A2WNH1
A2WPU3
A2WWV5
A2WZI4
A2XFC7
A2XVG1
A2Y609
A2YD22
A2YGY2
A2YPX3
A2ZAB5
A3B529
A3DDN1
A3DH67
A3DRP3
A3E3H0
A3E4D8
A3E4F9
A3FEW8
A3FM55
A3GI61
A3KF10
A3KGF7
A3MZU5
A3MZU7
A3PAU3
A3PGR7
A3R064
A3RF67
A3RGC1
A4D7Q3
A4D7S9
A4FS04
A4FU69
A4FUA8
A4FV08
A4FV75
A4FV93
A4GBY0
A4GCI9
A4GCK0
A4GCL1
A4GCM2
A4GYN9
A4IF97
A4IFH6
A4IFJ5
A4IG32
A4IGL7
A4IJ06
A4K146
A4L9J0
A4PBQ9
A4QJ96
A4QJI0
A4QJR4
A4QJZ9
A4QK85
A4QKH2
A4QKR1
A4QL00
A4QL86
A4QLH5
A4QLR3
A4RMK0
A4TMR9
A4TN03
A4TRG0
A4TSQ1
A4U6V5
A4U7A9
A4UHC0
A4W8U3
A4WCD7
A4WG45
A4WVF5
A4Y382
A5A3H1
A5A3H2
A5A3H3
A5A3H4
A5A3H5
A5A6K2
A5A6L7
A5A6M2
A5A6S6
A5A7I7
A5A7I8
A5A8K9
A5A8Y8
A5D6R3
A5D789
A5D7B2
A5D7H2
A5D7K8
A5DNZ8
A5E1Q5
A5F7A4
A5F7H8
A5F7I0
A5GFS8
A5GIM7
A5GJU5
A5GTY4
A5GTY5
A5H452
A5H453
A5H454
A5H8G4
A5IJ00
A5IKD4
A5JTM5
A5JUY8
A5LFX5
A5PF62
A5PJ93
A5PJZ1
A5PK46
A5PKH3
A5PMY6
A5TY73
A5UBY0
A5UEK6
A5UEK8
A5YVD9
A5Z1X6
A6BM28
A6H5E4
A6H611
A6H742
A6H779
A6H8M9
A6L890
A6MEY4
A6MFK7
A6MFK8
A6MM16
A6MMA2
A6MMI8
A6MMS4
A6MVT2
A6N9I4
A6NFE3
A6NHC0
A6NLJ0
A6NM45
A6NMY6
A6NMZ2
A6QG57
A6QIG7
A6QLE6
A6QLP7
A6QLU1
A6QP57
A6QP79
A6QQP7
A6QR11
A6RP27
A6T714
A6T716
A6VP66
A6VP67
A6YB01
A6YF56
A6YGB8
A6ZIQ8
A6ZU94
A7DZP8
A7ECE0
A7FD14
A7FG10
A7FJV2
A7K6Y8
A7K6Y9
A7KAX9
A7KJJ7
A7L9Z8
A7LCJ2
A7M8Y6
A7MB46
A7MB64
A7MB74
A7MEU5
A7MEV9
A7MHI5
A7ML93
A7N1J9
A7NY33
A7QEU4
A7REE5
A7REH2
A7TE94
A7VL23
A7X3W1
A7X3W6
A7X3X0
A7X3X3
A7X3X8
A7X3Y2
A7X3Y6
A7X3Z0
A7X3Z4
A7X3Z7
A7X401
A7X406
A7X409
A7X413
A7X4T8
A7Y395
A7Z019
A7ZK12
A7ZK14
A7ZNQ8
A7ZNY5
A7ZUI6
A7ZUU5
A7ZYM4
A7ZYM6
A8A1V4
A8A225
A8A774
A8A7H1
A8AED8
A8AIF5
A8AIF7
A8AN26
A8C8J7
A8C8W6
A8CEP3
A8CG78
A8CG82
A8CG84
A8CG86
A8CG87
A8CG89
A8CG90
A8D8S8
A8DYE2
A8E0Y8
A8E2V8
A8E2V9
A8ERP8
A8FRR9
A8G5N5
A8GCI7
A8GCI9
A8GHR8
A8I1Q0
A8J6X7
A8K7I4
A8K855
A8KBH6
A8MQ92
A8MQI8
A8MQL7
A8MQM2
A8MQM7
A8MQP2
A8MR00
A8MRD4
A8MRF9
A8MRK3
A8MRM1
A8MTJ3
A8MWE9
A8MX76
A8MYU2
A8MZ26
A8NK72
A8R3S4
A8S6B6
A8SE40
A8T644
A8T650
A8T655
A8T658
A8T662
A8T666
A8T672
A8T677
A8T682
A8T688
A8T695
A8T6A1
A8T6A6
A8W3A5
A8W3H2
A8WGB1
A8WMY4
A8WQH2
A8WQT4
A8XA40
A8XP97
A8XV95
A8Y9F0
A9JTH1
A9L976
A9LNK9
A9MGK5
A9MHV9
A9MHW1
A9MKW3
A9N1R7
A9N7J9
A9N7T7
A9N7T9
A9Q1D5
A9Q1L1
A9Q751
A9QWQ1
A9QZU2
A9R7J9
A9R9H4
A9WNA0
A9X1A0
A9X7L0
A9XDG0
A9XDG1
A9XDG2
A9XDG3
A9XDG4
A9XDG5
B0BNA5
B0BNK7
B0BNK9
B0BUD7
B0BUD9
B0CB14
B0D7T0
B0FYY4
B0G159
B0JIS8
B0KW95
B0KWC1
B0LPN4
B0LSW3
B0UU62
B0UU63
B0VXV6
B0XMA2
B0XMT4
B0XMZ5
B0XT32
B0Y953
B0Y9M8
B0YB89
B0YPN1
B0Z4K6
B0Z4U0
B0Z524
B0Z5A8
B1A4M7
B1A4N2
B1A4N8
B1A4P2
B1A4P6
B1A4P7
B1A4P8
B1A4P9
B1A4Q0
B1A4Q2
B1A4Q3
B1A4Q5
B1A4Q6
B1A4Q8
B1A4Q9
B1A4R0
B1A4R4
B1A8Z2
B1A915
B1AK53
B1B6T1
B1H1G2
B1H2N3
B1IUI1
B1IW07
B1IW09
B1IYA8
B1IYZ1
B1JQT1
B1JSC7
B1KFU9
B1L7S2
B1L969
B1LJT9
B1LJU1
B1LKQ9
B1LN99
B1LPN5
B1MTG7
B1NWD0
B1P1D9
B1P1E0
B1P1E1
B1P1E3
B1P1F5
B1VKF9
B1WAZ6
B1X7I0
B1X860
B1X8M6
B1X8M8
B1XCV6
B1XIP3
B1XM24
B1XMC3
B2AU25
B2FKL6
B2GUT4
B2GUV7
B2GUY0
B2GUZ5
B2GV87
B2JYQ7
B2K9M7
B2KI42
B2KI64
B2LW77
B2RUP2
B2RYW9
B2TUF5
B2TUF7
B2TXA4
B2TY99
B2VC99
B2WC78
B2ZHY2
B3A0L4
B3A0N1
B3A0N3
B3A0Q5
B3A0R9
B3DLU1
B3EUQ9
B3EWC6
B3EWG8
B3EWI0
B3EWJ2
B3EWL0
B3EWP6
B3EX61
B3EYM8
B3GXC3
B3H108
B3H7A9
B3LHF1
B3LZ39
B3M9W1
B3MH43
B3NDM7
B3NS99
B3P2E5
B3SRQ7
B3SRQ8
B3SRT2
B3SRV6
B3SRX9
B3SRY0
B3VSB7
B4G072
B4GBH0
B4GF83
B4GRI8
B4HIJ8
B4HNW4
B4I414
B4J043
B4JHV0
B4KD90
B4KPU0
B4L0H1
B4LIH0
B4LZB5
B4MR28
B4MU83
B4MXW6
B4P5Q9
B4PD01
B4PVB0
B4QC63
B4QLP9
B4QWW7
B4SXX2
B4T156
B4T158
B4T1X2
B4T9V5
B4TDQ9
B4TDR1
B4TEB5
B4TNJ7
B4TRK5
B4TRV4
B4TRV6
B4URD9
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> <Last Modified>
21 Mar 2016

$$$$

  Marvin  07100621562D          

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 33 26  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  6  0  0  0
 33 34  1  6  0  0  0
M  CHG  1  29  -1
M  END
> <ChEBI ID>
CHEBI:29747

> <ChEBI Name>
cholate

> <Star>
3

> <Definition>
A bile acid anion that is the conjugate base of cholic acid.

> <Secondary ChEBI ID>
CHEBI:13978
CHEBI:11895
CHEBI:20216
CHEBI:23168
CHEBI:57748

> <InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <InChIKey>
BHQCQFFYRZLCQQ-OELDTZBJSA-M

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O

> <Formulae>
C24H39O5

> <Charge>
-1

> <Mass>
407.56346

> <IUPAC Names>
3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate

> <Synonyms>
3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate

> <Beilstein Registry Numbers>
3915750

> <IntEnz Database Links>
EC 1.1.1.159
EC 1.1.1.176
EC 1.17.98.1
EC 1.17.99.5
EC 3.1.2.27
EC 3.5.1.24
EC 6.2.1.7

> <Patent Database Links>
EP1815846
EP1829527
EP1829528
US2007184114

> <PubChem Database Links>
8145411

> <Rhea Database Links>
RHEA:14129
RHEA:14541
RHEA:16717
RHEA:19353
RHEA:19409
RHEA:23532
RHEA:47108
RHEA:47500
RHEA:47524
RHEA:48508

> <SABIO-RK Database Links>
2666
2667
2669
5426
7882
8638
9876
9886

> <UniProt Database Links>
O05228
O14734
P07914
P0AET8
P0AET9
P0C241
P19337
P21215
P54965
P58137
P80226
P81400
P82597
P83409
Q06115
Q4LDG0
Q8VCC2
Q8VHK0
Q90239
Q9ES38
Q9I8L5
Q9Y2P5

> <Last Modified>
01 Sep 2014

$$$$

  Ketcher 09031512192D 1   1.00000     0.00000     0

 16 15  0     0  0            999 V2000
    7.7458   -6.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798   -5.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798   -7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -6.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6119   -5.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -6.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118   -7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3439   -5.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098   -6.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436   -7.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0759   -5.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9419   -6.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0760   -4.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 12 14  1  0     0  0
 14 15  1  0     0  0
 14 16  2  0     0  0
M  CHG  1  15  -1
M  END
> <ChEBI ID>
CHEBI:30807

> <ChEBI Name>
tetradecanoate

> <Star>
3

> <Definition>
A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3.

> <Secondary ChEBI ID>
CHEBI:35292

> <InChI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1

> <SMILES>
C(CCCCCCCC)CCCCC([O-])=O

> <InChIKey>
TUNFSRHWOTWDNC-UHFFFAOYSA-M

> <Formulae>
C14H27O2

> <Charge>
-1

> <Mass>
227.201

> <IUPAC Names>
tetradecanoate

> <Synonyms>
1-tetradecanecarboxylate
CH3-[CH2]12-COO(-)
Tetradecanoate
myristate
n-tetradecan-1-oate
n-tetradecoate
tetradecanoate
tetradecoate

> <Beilstein Registry Numbers>
3589340

> <Gmelin Registry Numbers>
335122

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 1.11.2.4
EC 3.1.2.14

> <KEGG COMPOUND Database Links>
C06424

> <Patent Database Links>
EP1787658
EP1815846
EP1829527
EP1829528
EP1983044
US2003162832
US2004010038
US2006135755
US2007184114
US2007189977
US2007189978
US2007190132
US2007196325
US2007196452
US2007196453
US2007196459
US2007253913
WO2006068990

> <PubChem Database Links>
8147981

> <Rhea Database Links>
RHEA:30123
RHEA:33619
RHEA:40119
RHEA:40203
RHEA:40607
RHEA:40623
RHEA:41287
RHEA:43704
RHEA:44172
RHEA:44312
RHEA:45252
RHEA:45452
RHEA:46024
RHEA:46028
RHEA:46032
RHEA:47388

> <SABIO-RK Database Links>
10187
10945
10952
11166
11930
11933
12133
13799
6583
6799
793

> <UniProt Database Links>
A1YF12
A1YG88
A2RRT9
A2T759
A6H757
A6NIH7
O06659
O08750
O14495
O15266
O15554
O19177
O35956
O43683
O57379
O60135
O75888
O81117
O88942
O95573
O95644
O95976
P00517
P00918
P00919
P00920
P00922
P05131
P05383
P08897
P09142
P09215
P09769
P12745
P13609
P14234
P15514
P17020
P21138
P21453
P22362
P24205
P26006
P27139
P27791
P28867
P30624
P36887
P44567
P47912
P48540
P51817
P55774
P59198
P68180
P68181
P68182
P78536
P78545
P78556
P98188
Q01650
Q01728
Q02535
Q02928
Q05655
Q10658
Q12442
Q13432
Q13469
Q13501
Q13794
Q15669
Q15742
Q16878
Q17297
Q1PCT2
Q39473
Q3SYR2
Q4U2R8
Q4W8A3
Q5JVS0
Q5PU49
Q5R5C5
Q5R668
Q5R8C0
Q5RCH6
Q5RCN6
Q5SKN9
Q5U777
Q62296
Q62885
Q63151
Q66J52
Q66J54
Q66JA9
Q672J9
Q672K1
Q6INE2
Q6NYN7
Q6P6U0
Q6ZWL3
Q864Z3
Q8BP40
Q8C4B4
Q8CIW6
Q8MK48
Q8NF86
Q8VC69
Q90703
Q90Z08
Q91WB4
Q924V1
Q92536
Q96B67
Q96S82
Q99527
Q99719
Q9BX97
Q9BXS9
Q9CYL5
Q9CZW4
Q9DBW0
Q9H4G4
Q9H8W4
Q9HAS3
Q9HBY0
Q9JHI8
Q9JKS5
Q9JM54
Q9NPC2
Q9NPH0
Q9NPH5
Q9NZH6
Q9R1T7
Q9TSY7
Q9UH17
Q9UM01
Q9XYQ2
Q9Y275
Q9Y6W8
Q9Z0F8
Q9Z1K9
Q9Z2R6

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  08180815382D          

 20 19  0  0  0  0            999 V2000
    4.2868   -0.1904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <ChEBI ID>
CHEBI:30827

> <ChEBI Name>
cis-vaccenate

> <Star>
3

> <Definition>
A vaccenate that is the conjugate base of <stereo>cis</stereo>-vaccenic acid, arising from deprotonation of the carboxylic acid group.

> <InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7-

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC([O-])=O

> <InChIKey>
UWHZIFQPPBDJPM-FPLPWBNLSA-M

> <Formulae>
C18H33O2

> <Charge>
-1

> <Mass>
281.45342

> <IUPAC Names>
(11Z)-octadec-11-enoate

> <Synonyms>
(11Z)-octadecenoate

> <Beilstein Registry Numbers>
3669086

> <PubChem Database Links>
8147968

> <PubMed Citation Links>
4380382

> <Last Modified>
03 Apr 2014

$$$$



 11 11  0  0  1  0  0  0  0  0  2 V2000
   12.7536  -16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536  -18.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6019  -16.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6019  -18.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501  -16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501  -18.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6019  -20.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983  -16.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054  -16.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054  -14.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572  -16.7644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <ChEBI ID>
CHEBI:30864

> <ChEBI Name>
(S)-dihydroorotate

> <Star>
3

> <Definition>
A dihydroorotate that is the conjugate base of (<stereo>S</stereo>)-dihydroorotic acid.

> <Secondary ChEBI ID>
CHEBI:18777
CHEBI:11063

> <InChI>
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/s1

> <SMILES>
[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1

> <InChIKey>
UFIVEPVSAGBUSI-REOHCLBHSA-M

> <Formulae>
C5H5N2O4

> <Charge>
-1

> <Mass>
157.10428

> <IUPAC Names>
(4S)-2,6-dioxohexahydropyrimidine-4-carboxylate

> <Synonyms>
(S)-4,5-dihydroorotate
(S)-dihydroorotate
4,5-dihydro-L-orotate

> <Gmelin Registry Numbers>
1484350

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 1.3.1.14
EC 1.3.1.15
EC 1.3.3.1
EC 1.3.5.2
EC 1.3.98.1
EC 1.3.99.11
EC 3.5.2.3

> <PubChem Database Links>
8145369

> <Rhea Database Links>
RHEA:13513
RHEA:14861
RHEA:15441
RHEA:18073
RHEA:24296
RHEA:28687
RHEA:28691
RHEA:29195
RHEA:29199
RHEA:30059
RHEA:30187

> <SABIO-RK Database Links>
10097
10129
10404
11082
11281
1935
399
485
486
7103
7221
7836
7837

> <UniProt Database Links>
A0AJT8
A0AJT9
A0AJU0
A0AJU2
A0AJU3
A0B8K9
A0B8L1
A0JX31
A0JX72
A0JX76
A0K543
A0K729
A0KKK9
A0KQG0
A0KW50
A0L0B8
A0L3T9
A0LK21
A0LK22
A0LUG3
A0M2G8
A0M4D0
A0PPI8
A0PQW5
A0Q2N5
A0QI37
A0QWS1
A0QZY9
A0RHQ6
A0RHQ7
A0RHQ8
A0RHR0
A0RHR1
A0RQX6
A0RXJ5
A1A0T4
A1A1F7
A1A9L5
A1A9V7
A1AJF0
A1AS12
A1AS13
A1ASB3
A1AV91
A1B548
A1BEE6
A1JMP8
A1JN45
A1JRD5
A1K3T5
A1K7M2
A1KB72
A1KIG9
A1KKI2
A1KRE1
A1KRQ4
A1KSU5
A1R6Z3
A1R6Z7
A1RGK8
A1RJ06
A1RTF7
A1RZC5
A1S5Z4
A1S9L6
A1SJE8
A1SJF2
A1SX20
A1SX25
A1SZR6
A1T8G7
A1T8H1
A1TAT2
A1TKM0
A1TPZ2
A1TZG0
A1U3L1
A1U761
A1UFK0
A1UFK4
A1UHW0
A1URL3
A1UT24
A1UTE8
A1V206
A1V4A5
A1VA26
A1VAM1
A1VQJ1
A1VSL4
A1W085
A1W7S6
A1WBQ7
A1WC79
A1WI17
A1WJ81
A1WTJ3
A1WV00
A1WVK5
A2BJ24
A2BJL3
A2BP31
A2BUL3
A2C066
A2CCB6
A2RDV3
A2RF60
A2RF62
A2RJT9
A2S374
A2S9T2
A2SDN1
A2SHQ5
A2SQ53
A2SRK7
A3CNI5
A3CNI7
A3CU73
A3CW66
A3D5B9
A3D7V9
A3DE07
A3DE08
A3DM48
A3M3K3
A3M3X6
A3M6Y2
A3MJ98
A3MMA7
A3MY52
A3N0D6
A3N925
A3NCQ0
A3NUS1
A3NYG2
A3PAV3
A3PN03
A3PN48
A3PZ61
A3PZ65
A3Q1C6
A3QAV2
A3QDX8
A4FBG1
A4G0R3
A4G0Y3
A4G7T7
A4G8L8
A4IM30
A4IM31
A4IM34
A4IM35
A4J555
A4J556
A4J560
A4JC10
A4QEA4
A4QEI7
A4SDL1
A4SHP8
A4SME2
A4SVF3
A4SWU5
A4SXM1
A4TB97
A4TBY0
A4TBY6
A4THG6
A4TLT2
A4TMZ3
A4VIU5
A4VM41
A4VRI1
A4VUG7
A4W0R0
A4W605
A4W8V7
A4W975
A4WGX8
A4WP19
A4WPB7
A4X615
A4X619
A4XKT1
A4XKT2
A4XKT6
A4XPA4
A4XS41
A4XWQ0
A4Y7I2
A4Y9S5
A4YI52
A4YI77
A4YWG4
A4Z2G7
A5CRX5
A5CRX9
A5CS38
A5CXW7
A5D1A4
A5D1A5
A5D508
A5EA61
A5EKQ8
A5EV79
A5EVP6
A5F5C9
A5F839
A5FB79
A5FHT2
A5FQE1
A5FWH1
A5G3H0
A5GF41
A5GF42
A5GIK5
A5GR03
A5GTM5
A5GW48
A5I6X1
A5ICX8
A5IGX6
A5IJL8
A5IK83
A5IK84
A5IS85
A5IS88
A5N2L8
A5U282
A5U4G5
A5UC11
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Q9ZM11
Q9ZM81

> <Last Modified>
21 Jan 2016

$$$$

  ISISHOST09160423312D 1   1.00000     0.00000 15156

 13 14  0     1  0            999 V2000
    6.2723  -10.6851    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4502  -10.1036    0.0000 C   0  0  3  0  0  0           0  0  0
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    4.9726   -9.5827    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8679  -10.4419    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5666  -11.0642    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -8.7709    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2723  -10.1036    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8271  -10.9569    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6459  -10.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6458   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -9.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -8.6875    0.0000 O   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  5  6  1  0     0  0
  4  7  1  0     0  0
  9  1  1  0     0  0
  8  2  1  0     0  0
  8  9  1  0     0  0
  1  3  1  0     0  0
  9 10  1  1     0  0
  2  4  1  0     0  0
  8 11  1  6     0  0
  2  5  1  0     0  0
 11 12  1  0     0  0
  3  6  1  0     0  0
 11 13  2  0     0  0
M  END
> <ChEBI ID>
CHEBI:32072

> <ChEBI Name>
Pseudoecgonine

> <Star>
2

> <InChI>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1

> <InChIKey>
PHMBVCPLDPDESM-GHNGIAPOSA-N

> <SMILES>
CN1C2CCC1[C@@H]([C@@H](O)C2)C(O)=O

> <Formulae>
C9H15NO3

> <Synonyms>
Pseudoecgonine

> <KEGG COMPOUND Database Links>
C12449

> <PubChem Database Links>
223441853

> <Last Modified>
27 Jan 2016

$$$$

  ISISHOST09220423412D 1   1.00000     0.00000 15157

 60 64  0     1  0            999 V2000
   -2.2212  -11.8400    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.1496  -10.5216    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8013   -9.3974    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.1496  -11.2733    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8530  -10.5216    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2013  -10.1491    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5530  -10.5216    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9047  -10.1491    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.3953  -10.1457    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  4  7  1  0     0  0
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  8  2  1  0     0  0
  8  9  1  0     0  0
  1  3  1  0     0  0
  9 10  1  1     0  0
  2  4  1  0     0  0
  8 11  1  6     0  0
  2  5  1  0     0  0
 11 12  1  0     0  0
  3  6  1  0     0  0
 11 13  2  0     0  0
  3  4  1  0     0  0
 15 14  1  6     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 15 19  1  0     0  0
 16 20  2  0     0  0
 16 21  1  0     0  0
 17 22  2  0     0  0
 18 23  1  0     0  0
 19 24  1  0     0  0
 19 25  1  1     0  0
 20 26  1  0     0  0
 21 27  2  0     0  0
 23 28  1  6     0  0
 24 29  1  1     0  0
 26 30  2  0     0  0
 26 31  1  0     0  0
 28 32  1  0     0  0
 29 33  1  0     0  0
 32 34  1  0     0  0
 33 35  1  0     0  0
 33 36  1  0     0  0
 33 37  2  0     0  0
 34 38  1  0     0  0
 34 39  1  0     0  0
 34 40  2  0     0  0
 38 41  1  0     0  0
 41 42  1  0     0  0
 41 43  1  0     0  0
 41 44  2  0     0  0
 42 45  1  0     0  0
 45 46  1  0     0  0
 46 47  1  0     0  0
 46 48  1  0     0  0
 46 49  1  0     0  0
 47 50  1  0     0  0
 47 51  1  0     0  0
 50 52  1  0     0  0
 50 53  2  0     0  0
 52 54  1  0     0  0
 54 55  1  0     0  0
 55 56  1  0     0  0
 56 57  1  0     0  0
 56 58  2  0     0  0
 57 59  1  0     0  0
 59 60  1  0     0  0
 60 12  1  0     0  0
 20 22  1  0     0  0
 23 24  1  0     0  0
 27 30  1  0     0  0
M  END
> <ChEBI ID>
CHEBI:32073

> <ChEBI Name>
Pseudoecgonyl-CoA

> <Star>
2

> <InChI>
InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1

> <InChIKey>
LWFFRRDSDGEAQK-VISZMWHFSA-N

> <SMILES>
CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12

> <Formulae>
C30H49N8O18P3S

> <Synonyms>
Pseudoecgonyl-CoA

> <KEGG COMPOUND Database Links>
C12450

> <PubChem Database Links>
223441854

> <Last Modified>
27 Jan 2016

$$$$



 19 18  0  0  0  0  0  0  0  0  2 V2000
   22.1641  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0667  -16.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1641  -14.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9693  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8720  -16.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6772  -16.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5799  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4825  -16.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878  -16.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2614  -16.6370    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1904  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930  -16.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8983  -16.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036  -16.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062  -16.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <ChEBI ID>
CHEBI:32366

> <ChEBI Name>
margarate

> <Star>
3

> <Definition>
A straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group.

> <SMILES>
CCCCCCCCCCCCCCCCC([O-])=O

> <InChIKey>
KEMQGTRYUADPNZ-UHFFFAOYSA-M

> <InChI>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1

> <Formulae>
C17H33O2

> <Charge>
-1

> <Mass>
269.44272

> <IUPAC Names>
heptadecanoate

> <Synonyms>
CH3-[CH2]15-COO(-)
heptadecanoate
heptadecanoate anion
margarinate
margaroate
n-heptadecanoate
n-heptadecoate
n-heptadecylate

> <Gmelin Registry Numbers>
386661

> <PubChem Database Links>
8147828

> <Rhea Database Links>
RHEA:44084

> <Last Modified>
11 Dec 2014

$$$$



 18 17  0  0  0  0  0  0  0  0  2 V2000
   23.4893   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3920   -6.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4893   -4.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2946   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1972   -6.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0999   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0025   -6.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9051   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8078   -6.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7104   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6130   -6.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5867   -6.4936    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6130   -7.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5157   -8.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5157   -9.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4183  -10.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4183  -11.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3209  -12.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <ChEBI ID>
CHEBI:32372

> <ChEBI Name>
palmitoleate

> <Star>
3

> <Definition>
A hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3.

> <InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-

> <SMILES>
CCCCCC\C=C/CCCCCCCC([O-])=O

> <InChIKey>
SECPZKHBENQXJG-FPLPWBNLSA-M

> <Formulae>
C16H29O2

> <Charge>
-1

> <Mass>
253.40026

> <IUPAC Names>
(9Z)-hexadec-9-enoate

> <Synonyms>
(9Z)-hexadecenoate
(Z)-9-hexadecenoate
(Z)-hexadec-9-enoate
9-cis-hexadecenoate
cis-9-hexadecenoate
cis-Delta(9)-hexadecenoate
palmitolinoleate
zoomarate

> <Beilstein Registry Numbers>
6394065

> <Gmelin Registry Numbers>
1789543

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 3.1.1.98

> <Patent Database Links>
EP1815846
EP1829527
EP1829528
EP1983044
WO2007120170

> <PubChem Database Links>
8147823

> <Rhea Database Links>
RHEA:33647
RHEA:35563
RHEA:38395
RHEA:38399
RHEA:40131
RHEA:45340

> <UniProt Database Links>
B9E972
O22898
P33121
Q8LKS5
Q8LPS1
Q9C7W4
Q9CAP8
Q9JID6
Q9SJD4
Q9T009
Q9T0A0
Q9XIA9

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  06140612122D          

 10  9  0  0  0  0            999 V2000
    2.5006   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  9  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  1  0  0  0
M  CHG  3   1  -1   6   1  10   1
M  END
> <ChEBI ID>
CHEBI:32551

> <ChEBI Name>
L-lysinium(1+)

> <Star>
3

> <Definition>
An optically active form of lysinium having <stereo>L</stereo>-configuration.

> <InChI>
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1

> <InChIKey>
KDXKERNSBIXSRK-YFKPBYRVSA-O

> <SMILES>
[NH3+]CCCC[C@H]([NH3+])C([O-])=O

> <Formulae>
C6H15N2O2

> <Charge>
+1

> <Mass>
147.19558

> <IUPAC Names>
L-lysinium

> <Synonyms>
(2S)-2,6-diammoniohexanoate
L-lysine
L-lysine monocation
L-lysinium(1+)

> <Gmelin Registry Numbers>
1149956

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.13.12.2
EC 1.14.13.59
EC 1.4.1.15
EC 1.4.1.18
EC 1.4.3.14
EC 1.4.3.20
EC 1.5.1.16
EC 1.5.1.7
EC 1.5.1.8
EC 1.5.3.4
EC 2.1.3.8
EC 2.3.1.32
EC 2.6.1.105
EC 2.6.1.36
EC 2.6.1.71
EC 2.6.1.n2
EC 3.5.1.17
EC 3.5.2.11
EC 3.6.3.21
EC 4.1.1.18
EC 4.1.1.20
EC 4.3.1.28
EC 5.1.1.5
EC 5.4.3.2
EC 5.4.99.58
EC 6.1.1.6
EC 6.3.2.20
EC 6.3.2.7
EC 6.3.4.19

> <PubChem Database Links>
8147663

> <Rhea Database Links>
RHEA:12408
RHEA:12440
RHEA:14417
RHEA:14437
RHEA:14601
RHEA:14857
RHEA:15101
RHEA:17121
RHEA:17625
RHEA:17969
RHEA:18505
RHEA:19177
RHEA:19373
RHEA:19393
RHEA:20792
RHEA:21200
RHEA:21388
RHEA:22352
RHEA:22548
RHEA:22864
RHEA:23200
RHEA:23228
RHEA:24548
RHEA:25117
RHEA:26329
RHEA:28382
RHEA:28598
RHEA:28895
RHEA:28911
RHEA:29887
RHEA:32759
RHEA:32763
RHEA:34303
RHEA:40747
RHEA:42420
RHEA:43744
RHEA:44148
RHEA:48684

> <UniProt Database Links>
A0AF28
A0AHD1
A0AHD2
A0AIN8
A0AK12
A0AKC4
A0B6C1
A0B7E1
A0K4H7
A0K8F4
A0K8F6
A0K8P2
A0KFI1
A0KHG0
A0KIB5
A0KNK7
A0KS65
A0KTT2
A0KVS0
A0KWH4
A0KZ26
A0L0F1
A0L3N2
A0L4Z4
A0L6F7
A0LDB5
A0LE31
A0LEA5
A0LEA6
A0LEA7
A0LUZ5
A0LV15
A0LZ30
A0LZI4
A0M5H8
A0PP57
A0PQF8
A0PT80
A0PXN4
A0PZL5
A0PZM2
A0PZM3
A0Q7B6
A0Q8L5
A0QHC4
A0QIQ8
A0QVR3
A0QVY0
A0QYV1
A0R2G4
A0R2G5
A0R8E9
A0RBY6
A0RHZ2
A0RHZ3
A0RKC7
A0RMR7
A0RNM0
A0RP26
A0RWW0
A0RWW1
A1A780
A1A7L0
A1ADX7
A1ATI6
A1ATI7
A1ATI8
A1AVU9
A1AVV3
A1AWJ5
A1AWN8
A1B507
A1B5Y2
A1BE04
A1BI80
A1ISU7
A1JI90
A1JJE5
A1JL07
A1JL17
A1JP86
A1JPL4
A1K306
A1K3X8
A1K4F8
A1K5J9
A1K717
A1K719
A1KJ57
A1KM64
A1KM94
A1KMB5
A1KPT4
A1KRN3
A1KTJ9
A1KUN1
A1KUW7
A1KVU9
A1RGF1
A1RGQ6
A1RJ78
A1RKF2
A1RLN0
A1RPD2
A1RR73
A1RR74
A1S4N7
A1S647
A1S8K1
A1S9M3
A1SAP5
A1SQZ9
A1SVX2
A1SXF9
A1T047
A1T7N8
A1T7U8
A1TAC7
A1TKA9
A1TQ19
A1TQ21
A1U1A6
A1U3R0
A1UEU3
A1UEZ9
A1UHB3
A1UQV5
A1US27
A1UTM3
A1UUB8
A1UUD2
A1V0H0
A1V582
A1V584
A1V5L6
A1V7L3
A1VCZ9
A1VDD3
A1VDM6
A1VN92
A1VRB1
A1VXS5
A1VYC1
A1VZF4
A1W038
A1W1D0
A1W4S3
A1W7L8
A1W7M0
A1WEL1
A1WWB3
A1WX26
A1WX29
A1WZ50
A2BT75
A2BTN4
A2BYM6
A2BZ03
A2BZ39
A2C243
A2C4T7
A2C5B5
A2C5R9
A2C629
A2CC97
A2RFR7
A2RG75
A2RI05
A2RI06
A2RIA0
A2RJL6
A2RJS9
A2S5J7
A2S862
A2SAT3
A2SB58
A2SB60
A2SDC3
A2SGS4
A2SIL9
A2SIX7
A2SKV9
A2SQU7
A2SQU8
A2VCW9
A2ZLS4
A3CJX7
A3CMU3
A3CN43
A3CP17
A3CPL6
A3CQT4
A3CQT5
A3CVI6
A3CVI7
A3CY14
A3D0Y5
A3D2K2
A3D547
A3D5N2
A3D7S3
A3D9Q0
A3DDX7
A3DE17
A3DK16
A3DK17
A3M3D6
A3M7R2
A3M804
A3M8H2
A3MA87
A3MKV6
A3MKV8
A3ML91
A3MPI2
A3MRQ6
A3MT40
A3MT41
A3N048
A3N0G9
A3N0Q9
A3N2H9
A3N2I9
A3N3F7
A3N3G9
A3N4H9
A3NAW0
A3NAW2
A3NB96
A3NDK8
A3NQ71
A3NWP3
A3NWP5
A3NX27
A3NZB9
A3PEY9
A3PFA8
A3PFE1
A3PNF3
A3PNH5
A3PNH8
A3PYA0
A3PYF9
A3Q0V0
A3Q9P7
A3QB36
A3QE30
A3QGA6
A3QGR1
A3QGV8
A4FXV0
A4FXV6
A4FYQ3
A4G4Q7
A4G4R0
A4G724
A4G778
A4G8E2
A4G980
A4ILT5
A4ILT6
A4IQ67
A4ISE8
A4IXE6
A4J568
A4J5V5
A4JBH8
A4JF86
A4JF88
A4JFZ6
A4JIQ6
A4QEV1
A4QEY0
A4SD53
A4SG05
A4SJK0
A4SLF8
A4SPS7
A4SQI5
A4SRW9
A4SX51
A4SYV8
A4SYV9
A4SYX2
A4T5M9
A4T9U2
A4TCI6
A4TCJ3
A4TCN3
A4TIC5
A4TL95
A4TMM3
A4TMN2
A4TQE9
A4TRA3
A4VGW5
A4VMY9
A4VN86
A4VPQ3
A4VTP6
A4VU28
A4VU96
A4VUK5
A4VY21
A4VY24
A4VZY0
A4W0C1
A4W0I7
A4W0U7
A4W4B4
A4W4B5
A4W6E7
A4W6R1
A4W6T3
A4WD51
A4WE42
A4WG08
A4WJI0
A4WNJ4
A4WNJ6
A4WNS1
A4WWP7
A4XB85
A4XCT1
A4XJU0
A4XNX4
A4XSW1
A4XWV4
A4XXQ6
A4XYF4
A4Y540
A4Y644
A4Y7B1
A4Y9M3
A4Y9X9
A4YBF7
A4YD40
A4YJP9
A4YKA5
A4YLC3
A4YLC4
A5CCZ1
A5CFP2
A5CSL3
A5CSN2
A5CWL4
A5CWN5
A5CXE9
A5D193
A5D2Q5
A5D5Q4
A5E8K0
A5E915
A5ERG8
A5ESQ2
A5ESQ3
A5EXM4
A5EY50
A5F4I6
A5F5N9
A5F623
A5F699
A5F6B5
A5FE82
A5FQT3
A5FQT5
A5FRC5
A5FRN5
A5FXD9
A5FYQ7
A5FZS7
A5G1F7
A5GD89
A5GD90
A5GD93
A5GHT4
A5GI38
A5GIN1
A5GQ13
A5GQ58
A5GSL5
A5GW23
A5HZ59
A5I6N5
A5I7P4
A5I9V1
A5ICT2
A5IEB3
A5IG27
A5IG28
A5IHM9
A5ILE6
A5IM62
A5IM63
A5IM64
A5ISS7
A5ISS8
A5ISS9
A5N4L1
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Q64602
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Q8P2B4
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Q9CJH4
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Q9EZ10
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Q9HXU0
Q9HXZ3
Q9I3D2
Q9I4H5
Q9I4W3
Q9JSS7
Q9JTT7
Q9JUE9
Q9JUU9
Q9JV69
Q9JWA6
Q9JX48
Q9JXM2
Q9JYL2
Q9JYU6
Q9JZR4
Q9K060
Q9K152
Q9K1F1
Q9K7F0
Q9K9H8
Q9K9H9
Q9KA91
Q9KC32
Q9KC93
Q9KCM5
Q9KGG4
Q9KGH8
Q9KPH7
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Q9S3W8
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Q9UDR5
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Q9V1I5
Q9V1I6
Q9V270
Q9WVM8
Q9WY79
Q9WZ48
Q9X1K5
Q9X1K7
Q9X1K8
Q9X1K9
Q9X231
Q9X5M1
Q9X6Y9
Q9X895
Q9X8I6
Q9X9V6
Q9X9W0
Q9XBG6
Q9XBQ8
Q9Y823
Q9YBY3
Q9YBY6
Q9YBY8
Q9YBY9
Q9YFT9
Q9Z661
Q9Z6K9
Q9Z6L0
Q9Z6L2
Q9Z6M8
Q9Z6R2
Q9Z6X5
Q9Z833
Q9Z856
Q9ZBH5
Q9ZC93
Q9ZCI7
Q9ZDB7
Q9ZDF8
Q9ZDL2
Q9ZDX0
Q9ZDY4
Q9ZE14
Q9ZEA3
Q9ZGE2
Q9ZJZ7
Q9ZK28
Q9ZLB5
Q9ZLR5
Q9ZLW6
Q9ZM13
Q9ZME5
Q9ZMM0
Q9ZMP8
Q9ZND9
Q9ZNE0
Q9ZPI1

> <Last Modified>
21 Jan 2016

$$$$

          11280715282D 1   1.00000     0.00000     0

  6  5  0     0  0            999 V2000
    2.1250   -5.0792    0.0000 N   0  3  0  0  0  0           0  0  0
    4.7167   -4.7792    0.0000 N   0  3  0  0  0  0           0  0  0
    4.2000   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
M  CHG  2   1   1   2   1
M  END
> <ChEBI ID>
CHEBI:326268

> <ChEBI Name>
1,4-butanediammonium

> <Star>
3

> <Definition>
An alkane-<locant>alpha</locant>,<locant>omega</locant>-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3.

> <InChIKey>
KIDHWZJUCRJVML-UHFFFAOYSA-P

> <SMILES>
[NH3+]CCCC[NH3+]

> <InChI>
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2

> <Formulae>
C4H14N2

> <Charge>
+2

> <Mass>
90.16740

> <IUPAC Names>
butane-1,4-bis(aminium)

> <Synonyms>
butane-1,4-diaminium
putrescine
putrescinium dication
putrescinium(2+)

> <Gmelin Registry Numbers>
323413

> <IntEnz Database Links>
EC 1.4.3.10
EC 1.5.1.43
EC 1.5.3.13
EC 1.5.3.17
EC 2.1.1.53
EC 2.1.3.6
EC 2.3.1.138
EC 2.3.1.57
EC 2.5.1.16
EC 2.5.1.44
EC 2.5.1.45
EC 2.6.1.82
EC 3.5.1.53
EC 3.5.1.62
EC 3.5.3.11
EC 4.1.1.17
EC 6.3.1.11

> <PubChem Database Links>
85518291

> <Rhea Database Links>
RHEA:11236
RHEA:12268
RHEA:12436
RHEA:12721
RHEA:13633
RHEA:13929
RHEA:15037
RHEA:18273
RHEA:18645
RHEA:21936
RHEA:22284
RHEA:22964
RHEA:23412
RHEA:23816
RHEA:25181
RHEA:25808
RHEA:25812
RHEA:28827
RHEA:28891
RHEA:29995
RHEA:30707
RHEA:33247
RHEA:34111

> <UniProt Database Links>
A1A7G7
A1AB46
A1AFC5
A1AFZ3
A1JJM7
A1JJM8
A1KVF9
A1RU43
A1RUV2
A1U6K2
A1WYT0
A1WZR2
A2AS89
A2BTR7
A2BZ72
A2C5F4
A2CDX0
A2X8M8
A3DDA0
A3DDC1
A3MU81
A3PFH4
A4G0Y9
A4IMR9
A4TPU3
A4TPU4
A4VFL7
A4W6M5
A4W6M6
A4WAR9
A4WE75
A4WEQ6
A4WHN0
A4WIJ1
A4XJ25
A4XKM9
A4XP44
A5D2A7
A5GIW2
A5I788
A5IJD2
A5IJD3
A5N219
A5N8H9
A5VX45
A6LKI7
A6M1N9
A6M1P1
A6Q574
A6T4R5
A6T4R6
A6TDU9
A6TEB2
A6TRI3
A6TS03
A6UQM8
A6UUL6
A6UY93
A6UZF5
A6VCN1
A6VHH1
A7FM33
A7FM34
A7FYV9
A7GIV2
A7GTM8
A7GVB2
A7HMP1
A7MGP2
A7MIU0
A7MJQ1
A7Z7I7
A7ZHK9
A7ZHL0
A7ZLN7
A7ZR59
A7ZRV6
A7ZW69
A7ZW70
A8A002
A8A477
A8A4N0
A8AGJ9
A8ALG8
A8ALG9
A8APF8
A8APX8
A8G7J0
A8GHZ8
A8GIX7
A8GJ06
A8GJ07
A8MLM7
A8MLM9
A9A978
A9BCR1
A9KQ99
A9M254
A9MPN3
A9MPN4
A9MPU4
A9MQY3
A9MYQ4
A9MZR1
A9MZR2
A9N3R6
A9N5Z8
A9R1H4
A9R1H5
A9VJP4
A9VSG3
A9X7L0
A9ZPJ6
A9ZPJ7
B0K172
B0K199
B0K9I5
B0K9L2
B0KI18
B0RN02
B0RXN7
B0SI93
B0STV8
B0TI92
B0U1H5
B0U6Z8
B1I5Z0
B1IFK1
B1IQL9
B1IQM0
B1IRP4
B1IS15
B1IT67
B1JK45
B1JK46
B1L242
B1L5H2
B1L8F1
B1LDE6
B1LF65
B1LFH3
B1LGS1
B1LGS2
B1XC95
B1XC96
B1XDF5
B1XF99
B1XG77
B1YB61
B1YCN7
B1YK97
B2FKK7
B2FKR1
B2I6M0
B2IAF0
B2K4I1
B2K4I2
B2SHF6
B2SL06
B2TML8
B2TMY2
B2U0V8
B2U2W9
B2U2X0
B2USZ6
B2V2S2
B2V328
B2V7P6
B2VD21
B2VD29
B4F1A3
B4RP98
B4SLE4
B4SM23
B4SU90
B4SU91
B4T5I5
B4T688
B4THG3
B4TIU6
B4TJD1
B4TJD2
B4TV53
B4TVV2
B4TXL6
B4TXL7
B4U6K3
B4U8W2
B5BFP3
B5BG29
B5BL96
B5BL97
B5EL74
B5F5K3
B5F6B4
B5F814
B5F815
B5FHV3
B5FIB3
B5FIB4
B5FUJ0
B5QXK5
B5QZ53
B5R2R4
B5R2R5
B5RE39
B5REH5
B5RHA4
B5RHA5
B5XTY7
B5XUB2
B5Y1R1
B5Y1R2
B5YI28
B5YQD4
B5YRB3
B5YZF5
B5YZF6
B5Z0W0
B5Z7J7
B6HZ96
B6I445
B6I775
B6IAI9
B6JM63
B6YV04
B6YXJ9
B7GGU7
B7ICX1
B7J3Q3
B7L6F9
B7LFJ6
B7LFY7
B7LFY8
B7LH08
B7LPE7
B7LQF8
B7LR95
B7LVY2
B7LVY5
B7LYW6
B7LZ33
B7LZM2
B7M161
B7M162
B7MB08
B7MBA3
B7MBA4
B7MMC5
B7MMS8
B7MNY2
B7MNY3
B7MUN0
B7MZN5
B7N0M2
B7N4K1
B7N7I9
B7N7Z0
B7N7Z1
B7ND61
B7NI01
B7NI80
B7NI81
B7NJT8
B7S4N1
B7UHY3
B7UIG8
B7UIG9
B7UIY0
B7URJ0
B7V1I5
B7V2K4
B7V612
B8D7B2
B8D7B3
B8D907
B8D908
B8G177
B8GQ45
B9DUY3
B9E1Y4
B9E5S1
B9KAY3
B9KXN0
B9MLX4
B9MRW0
C0PY54
C0PYZ1
C0Q4N4
C0Q5M6
C0Q5M7
C0QRY8
C0Z4Q5
C0ZGF5
C1DHY4
C1FM32
C1KV77
C3K5U8
C3KUX9
C3MQ26
C3MQJ5
C3MVE5
C3MW73
C3N5P4
C3N6B5
C3NEA8
C3NES3
C3NGX1
C3NHE1
C4K3X2
C4K3X3
C4KHC0
C4KHT0
C4L466
C4Z1Q7
C4ZDU4
C4ZQY9
C4ZRL3
C4ZRL4
C4ZVI3
C5A0K6
C5A3H2
C5BAV1
C5D646
C6DC58
C6DC59
C6DD82
C6YCI2
E1WF94
O22616
O25503
O27950
O28663
O32323
O34426
O42887
O48658
O48659
O48660
O48661
O50657
O57711
O57950
O66473
O66615
O67365
O82147
P00860
P07805
P08432
P09057
P09158
P0A2C7
P0A2C8
P0A2J8
P0A7F6
P0A7F7
P0A7F8
P0A951
P0A952
P0A9U6
P0A9U7
P0AA47
P0AA48
P0AAF1
P0AAF2
P0AFK4
P0AFK5
P0AFK6
P0AFK7
P0AFK8
P0AFK9
P0AFL0
P0AFL1
P0AFL2
P0C0A0
P0CL49
P0DKR8
P11926
P14019
P17707
P19623
P19801
P21169
P21170
P21673
P23883
P24169
P27116
P27117
P27118
P27119
P27120
P27121
P31133
P31134
P31135
P32837
P34039
P36029
P36633
P37103
P37906
P39909
P40807
P40808
P40974
P41931
P42588
P43099
P44317
P44731
P44768
P45168
P45169
P45170
P47289
P47290
P48026
P49431
P49725
P50134
P50264
P50457
P57304
P57305
P60038
P60593
P60594
P60651
P60652
P60653
P60654
P60655
P60656
P60657
P66833
P66834
P66835
P66836
P70998
P70999
P72703
P73270
P75057
P75058
P76037
P76038
P76149
P77674
P78061
P78599
P9WGE4
P9WGE5
Q01612
Q02FP9
Q02TB2
Q02UC5
Q03HM9
Q03NG2
Q04NB1
Q04WJ1
Q07824
Q09741
Q0A6F1
Q0ACK7
Q0AZ53
Q0D2L3
Q0I685
Q0SVK7
Q0SVK9
Q0T0J2
Q0T0V7
Q0T431
Q0T879
Q0T880
Q0TD34
Q0TDR4
Q0THX6
Q0TLL3
Q0TLL4
Q0TTQ7
Q0TTQ9
Q0VMX9
Q10088
Q12074
Q12447
Q17WL9
Q18A85
Q1C3U6
Q1C3U7
Q1CLX1
Q1CLX2
Q1CT37
Q1GGU4
Q1QZ38
Q1R6Q7
Q1R791
Q1RBX3
Q1RG70
Q1RG71
Q24PX9
Q28999
Q2JQ57
Q2JQS1
Q2NRD3
Q2NVS1
Q2NVS2
Q2NYE0
Q2P928
Q2RHH3
Q2RIZ3
Q2S990
Q2SRJ4
Q317V6
Q31QK9
Q31WK0
Q31WW1
Q326B5
Q326B6
Q32C02
Q32FQ5
Q32K90
Q32K91
Q38ZL1
Q3AB53
Q3BN93
Q3BYB2
Q3HVN1
Q3IFT4
Q3JCI4
Q3JDL8
Q3K5V8
Q3T0Q0
Q3YXH0
Q3YXT4
Q3Z146
Q3Z1H6
Q3Z5N9
Q3Z5P0
Q42963
Q46IA2
Q48NP3
Q48Q55
Q4J8J9
Q4JAZ8
Q4KJX9
Q4UPN0
Q4UZF5
Q4ZLL3
Q4ZML7
Q54UF3
Q57761
Q57763
Q57JP1
Q57K36
Q57P61
Q57T89
Q57T90
Q59118
Q5F6R3
Q5GV62
Q5H6E7
Q5JDS7
Q5JFG9
Q5KWC6
Q5L051
Q5N3N4
Q5PC95
Q5PDA0
Q5PDA1
Q5PHV8
Q5PJH7
Q5SK28
Q5WB31
Q5WEH1
Q606H1
Q607L0
Q631E1
Q633L5
Q64674
Q65G98
Q66EH3
Q66EH4
Q67SD7
Q6D1W3
Q6D1W4
Q6D6Y6
Q6D6Y7
Q6KZI1
Q6L1F4
Q6LWX1
Q6MSR6
Q6P8J2
Q6QHF9
Q6RJS2
Q6Z8D0
Q725C8
Q72K55
Q72V65
Q72X78
Q72ZF6
Q75FF4
Q7B9Y6
Q7M7Q6
Q7MF74
Q7N122
Q7N892
Q7N893
Q7NQK7
Q7P0S6
Q7PCJ8
Q7PCJ9
Q7TY95
Q7U3L0
Q7U4L7
Q7UWD1
Q7UZI0
Q7V3X3
Q7V558
Q7V9I5
Q7V9U7
Q7VRG4
Q7X3P1
Q814Q1
Q814Q2
Q815E7
Q815E8
Q817G9
Q81JT0
Q81JT1
Q81L09
Q81X04
Q81X05
Q82EU4
Q82XD4
Q837U7
Q83JJ8
Q83LB6
Q83MF0
Q83R90
Q83RR7
Q865R1
Q87DD1
Q87F26
Q87UB2
Q884N3
Q889Z9
Q88R68
Q891W4
Q895G3
Q8AXL1
Q8C0L6
Q8CV14
Q8CV19
Q8D3Q3
Q8DW19
Q8EAX8
Q8EXA3
Q8EZP1
Q8FDF5
Q8FE36
Q8FHK7
Q8FL39
Q8FMF7
Q8G4L4
Q8GWW7
Q8H191
Q8JZQ5
Q8K9T5
Q8K9T6
Q8P447
Q8PFQ4
Q8PQ44
Q8R977
Q8RA74
Q8RA94
Q8S3N2
Q8TZQ6
Q8U4G1
Q8VYF5
Q8X7G2
Q8X9W5
Q8XAN1
Q8XMY8
Q8XMZ0
Q8XQC5
Q8XQC8
Q8YAS7
Q8Z3L9
Q8Z747
Q8Z9E2
Q8Z9E3
Q8ZBJ7
Q8ZBJ8
Q8ZLX7
Q8ZPC9
Q8ZRS3
Q8ZRS4
Q8ZX33
Q8ZXM4
Q90XD2
Q92445
Q93XI4
Q94BN2
Q94FA5
Q94FA6
Q96556
Q96557
Q96F10
Q971A0
Q975S5
Q97BN7
Q97BP8
Q97FX3
Q97FX4
Q98H64
Q9AXQ8
Q9AXQ9
Q9AXR0
Q9BSE5
Q9C0Y9
Q9CEY4
Q9FFL1
Q9FI94
Q9FNA2
Q9FNP9
Q9FUZ1
Q9HIY0
Q9HL75
Q9HV34
Q9HV35
Q9I5R7
Q9I6J9
Q9I8S4
Q9JHW6
Q9K6B8
Q9K6B9
Q9K859
Q9KDW4
Q9KRL3
Q9KRL4
Q9L091
Q9LYT1
Q9M4B0
Q9PD40
Q9PH03
Q9SC13
Q9SC14
Q9SC80
Q9SEH4
Q9SEH5
Q9SEH7
Q9SMB1
Q9TRC7
Q9UQW9
Q9UWY8
Q9UXE4
Q9UXT3
Q9V277
Q9WZC2
Q9WZC3
Q9X4I6
Q9X6R0
Q9X8S2
Q9XGI9
Q9XY92
Q9Y8H7
Q9YE02
Q9YED6
Q9ZL11
Q9ZS45
Q9ZTR0
Q9ZTR1
Q9ZUB3

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  11081014292D          

 10 10  0  0  0  0            999 V2000
    4.3333   -5.9304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7728   -7.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -6.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -6.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -7.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -5.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -7.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -7.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -5.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
  4  2  2  0  0  0  0
M  CHG  1   1   1
M  END
> <ChEBI ID>
CHEBI:327995

> <ChEBI Name>
tyraminium

> <Star>
3

> <Definition>
An ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3.

> <InChI>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1

> <InChIKey>
DZGWFCGJZKJUFP-UHFFFAOYSA-O

> <SMILES>
[NH3+]CCc1ccc(O)cc1

> <Formulae>
C8H12NO

> <Charge>
+1

> <Mass>
138.18700

> <IUPAC Names>
2-(4-hydroxyphenyl)ethanaminium

> <Synonyms>
tyramine
tyraminium cation
tyraminium(1+)

> <IntEnz Database Links>
EC 2.1.1.27
EC 2.3.1.110
EC 4.1.1.25
EC 6.3.4.24

> <PubChem Database Links>
85520007

> <Rhea Database Links>
RHEA:14345
RHEA:14865
RHEA:19685
RHEA:30591
RHEA:43544

> <UniProt Database Links>
A0B9M9
A2STQ3
A3CWM4
A4G060
A5ULW4
A6URB4
A6UVR4
A6VIC0
A7IAB9
A9ZPJ6
A9ZPJ7
B0R349
B8GDM7
C5A2X8
O01670
O02213
O27188
O28275
O58679
O75106
O77408
P08913
P18089
P22270
P46883
P49250
P54768
P54769
P54770
P54771
P54794
P80695
P80969
P84887
P84888
Q06085
Q06086
Q06087
Q06088
Q0W498
Q12VA2
Q19084
Q25321
Q25322
Q2FSD2
Q2NHY7
Q3IT46
Q46DU3
Q59118
Q5JJ82
Q5QD29
Q5V1B4
Q60358
Q61P40
Q6M0Y7
Q7XHL3
Q86B61
Q8HZ64
Q8PXA5
Q8RY79
Q8TUQ9
Q8TV92
Q8U1P6
Q923Y8
Q923Y9
Q94521
Q96RJ0
Q9HSA3
Q9M0G4
Q9SMB8
Q9UZD5
Q9XTQ6

> <Last Modified>
09 Jul 2014

$$$$

  Marvin  07201216512D          

 12 11  0  0  1  0            999 V2000
   21.1687   -6.4252    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.4542   -6.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4542   -5.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7397   -6.4252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7397   -7.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0253   -6.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3108   -6.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5963   -6.0127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3108   -7.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4542   -7.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1687   -7.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4542   -8.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  CHG  2   1  -1   8  -1
M  END
> <ChEBI ID>
CHEBI:32814

> <ChEBI Name>
N-carbamoyl-L-aspartate(2-)

> <Star>
3

> <Definition>
An <element>N</element>-carbamoyl-<stereo>L</stereo>-<locant>alpha</locant>-amino acid anion obtained by deprotonation of the carboxy groups of <element>N</element>-carbamoyl-<stereo>L</stereo>-aspartic acid.

> <Secondary ChEBI ID>
CHEBI:12593
CHEBI:21687

> <InChIKey>
HLKXYZVTANABHZ-REOHCLBHSA-L

> <InChI>
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1

> <SMILES>
NC(=O)N[C@@H](CC([O-])=O)C([O-])=O

> <Formulae>
C5H6N2O5

> <Charge>
-2

> <Mass>
174.11150

> <IUPAC Names>
N-carbamoyl-L-aspartate

> <Synonyms>
L-ureidosuccinate
N-carbamoyl-L-aspartate
N-carbamoyl-L-aspartate dianion

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 2.1.3.2
EC 3.5.1.7
EC 3.5.2.3
EC 3.5.2.4

> <PubChem Database Links>
8145310

> <Rhea Database Links>
RHEA:12028
RHEA:14365
RHEA:20013
RHEA:24296

> <SABIO-RK Database Links>
398
399
6924

> <PubMed Citation Links>
21045288

> <UniProt Database Links>
A0AJU2
A0AJU3
A0B8L1
A0JX76
A0K543
A0KQG0
A0L0B8
A0L3T9
A0LK21
A0LK22
A0LUG3
A0M2G8
A0PPI8
A0Q2N5
A0QI37
A0QWS1
A0RHR0
A0RHR1
A0RQX6
A0RXJ5
A1A1F7
A1A9V7
A1AJF0
A1AS12
A1AS13
A1AV91
A1B548
A1BEE6
A1JN45
A1JRD5
A1K3T5
A1KB72
A1KIG9
A1KRE1
A1KSU5
A1R6Z7
A1RGK8
A1RTF7
A1RZC5
A1S9L6
A1SJE8
A1SX20
A1SZR6
A1T8G7
A1TKM0
A1U3L1
A1U761
A1UFK0
A1UT24
A1V206
A1VAM1
A1VSL4
A1W085
A1WBQ7
A1WC79
A1WI17
A1WV00
A1WVK5
A2BJ24
A2BP31
A2BUL3
A2C066
A2CCB6
A2RF62
A2S9T2
A2SDN1
A2SRK7
A3CNI7
A3CW66
A3D7V9
A3DE07
A3DE08
A3DM48
A3M3K3
A3M3X6
A3MMA7
A3MY52
A3NCQ0
A3NYG2
A3PAV3
A3PN48
A3PZ61
A3QAV2
A4FBG1
A4G0R3
A4G8L8
A4IM30
A4IM31
A4J555
A4J556
A4JC10
A4QEI7
A4SDL1
A4SHP8
A4SVF3
A4TBY0
A4THG6
A4TLT2
A4VIU5
A4VRI1
A4VUG7
A4W0R0
A4W605
A4W975
A4WGX8
A4WP19
A4WPB7
A4X615
A4XKT1
A4XKT2
A4XPA4
A4XS41
A4Y9S5
A4YI52
A4YWG4
A5CRX9
A5CXW7
A5D1A4
A5D1A5
A5EKQ8
A5EVP6
A5F5C9
A5FB79
A5FQE1
A5FWH1
A5GF41
A5GF42
A5GIK5
A5GR03
A5GW48
A5I6X1
A5IGX6
A5IS85
A5N2L8
A5U282
A5UMP0
A5UX78
A5V3V4
A5VHS1
A5VUT1
A5VZH8
A5WA32
A5WGK5
A6H0I8
A6L5J9
A6LA97
A6LS54
A6Q1Y1
A6QC00
A6QGA1
A6T290
A6T7D6
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Q9ZM81

> <Last Modified>
21 Jan 2016

$$$$

  ISISHOST03240423122D 1   1.00000     0.00000  4799

 30 31  0     1  0            999 V2000
    2.6000   -0.6483    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0241    0.6310    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9414   -0.1759    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3448   -1.4276    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3103    1.0379    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7310    1.0414    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2828   -0.6483    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5345   -1.4276    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9207   -2.0035    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3138    1.8483    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5276    0.8310    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7276    1.8517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7069   -0.0759    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9517   -2.0035    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0207    2.2552    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0310   -0.2276    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0172    3.0759    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8207   -0.2276    0.0000 P   0  0  3  0  0  0           0  0  0
   -1.6069   -0.2310    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8207   -1.0483    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8207    0.5828    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4207   -0.2276    0.0000 P   0  0  3  0  0  0           0  0  0
   -3.2276   -0.2276    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4207   -1.0414    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4207    0.5897    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9276    0.1793    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5034   -0.3931    0.0000 N   0  3  3  0  0  0           0  0  0
   -3.9310   -0.9690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9103   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0862    0.1828    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  1  6     0  0
  5 10  1  0     0  0
  5 11  2  0     0  0
  6 12  2  0     0  0
  7 13  1  1     0  0
  8 14  1  6     0  0
 10 15  2  0     0  0
 13 16  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 18 19  1  0     0  0
 18 20  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 22 23  1  0     0  0
 22 24  1  0     0  0
 22 25  2  0     0  0
 23 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  0     0  0
 27 30  1  0     0  0
  7  8  1  0     0  0
 12 15  1  0     0  0
M  CHG  1  27   1
M  END
> <ChEBI ID>
CHEBI:3281

> <ChEBI Name>
CMP-2-trimethylaminoethylphosphonate

> <Star>
2

> <SMILES>
C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O

> <InChIKey>
RNUGPSIGKYHQNQ-OJAKKHQRSA-O

> <InChI>
InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1

> <Formulae>
C14H27N4O10P2

> <Synonyms>
CMP-2-trimethylaminoethylphosphonate
CMP-N-trimethyl-2-aminoethylphosphonate

> <KEGG COMPOUND Database Links>
C05674

> <PubChem Database Links>
223439181

> <Last Modified>
27 Jan 2016

$$$$

  Marvin  12050523132D          

  9  8  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  9  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  3   1  -1   3  -1   8  -1
M  END
> <ChEBI ID>
CHEBI:33019

> <ChEBI Name>
diphosphate(3-)

> <Star>
3

> <Definition>
A trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid.

> <InChI>
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3

> <SMILES>
OP([O-])(=O)OP([O-])([O-])=O

> <InChIKey>
XPPKVPWEQAFLFU-UHFFFAOYSA-K

> <Formulae>
HO7P2

> <Charge>
-3

> <Mass>
174.95126

> <IUPAC Names>
hydrogen diphosphate

> <Synonyms>
HP2O7(3-)
diphosphate

> <Beilstein Registry Numbers>
185088

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.13.12.7
EC 1.2.1.95
EC 1.2.2.2
EC 1.3.1.96
EC 1.3.1.97
EC 2.1.1.31
EC 2.1.1.32
EC 2.1.3.13
EC 2.4.2.10
EC 2.4.2.11
EC 2.4.2.12
EC 2.4.2.14
EC 2.4.2.17
EC 2.4.2.18
EC 2.4.2.19
EC 2.4.2.22
EC 2.4.2.45
EC 2.4.2.49
EC 2.4.2.54
EC 2.4.2.7
EC 2.4.2.8
EC 2.4.2.9
EC 2.5.1.1
EC 2.5.1.10
EC 2.5.1.100
EC 2.5.1.102
EC 2.5.1.103
EC 2.5.1.105
EC 2.5.1.106
EC 2.5.1.107
EC 2.5.1.109
EC 2.5.1.11
EC 2.5.1.110
EC 2.5.1.111
EC 2.5.1.112
EC 2.5.1.115
EC 2.5.1.116
EC 2.5.1.117
EC 2.5.1.121
EC 2.5.1.122
EC 2.5.1.123
EC 2.5.1.124
EC 2.5.1.125
EC 2.5.1.130
EC 2.5.1.131
EC 2.5.1.15
EC 2.5.1.20
EC 2.5.1.21
EC 2.5.1.27
EC 2.5.1.28
EC 2.5.1.29
EC 2.5.1.3
EC 2.5.1.30
EC 2.5.1.31
EC 2.5.1.32
EC 2.5.1.33
EC 2.5.1.34
EC 2.5.1.35
EC 2.5.1.36
EC 2.5.1.39
EC 2.5.1.41
EC 2.5.1.42
EC 2.5.1.58
EC 2.5.1.59
EC 2.5.1.6
EC 2.5.1.60
EC 2.5.1.62
EC 2.5.1.67
EC 2.5.1.68
EC 2.5.1.69
EC 2.5.1.70
EC 2.5.1.71
EC 2.5.1.74
EC 2.5.1.75
EC 2.5.1.80
EC 2.5.1.81
EC 2.5.1.82
EC 2.5.1.83
EC 2.5.1.84
EC 2.5.1.85
EC 2.5.1.86
EC 2.5.1.88
EC 2.5.1.89
EC 2.5.1.90
EC 2.5.1.91
EC 2.5.1.92
EC 2.5.1.93
EC 2.5.1.96
EC 2.5.1.99
EC 2.5.1.n2
EC 2.5.1.n4
EC 2.5.1.n6
EC 2.5.1.n8
EC 2.5.1.n9
EC 2.7.1.79
EC 2.7.1.80
EC 2.7.1.90
EC 2.7.2.12
EC 2.7.4.27
EC 2.7.4.28
EC 2.7.7.1
EC 2.7.7.10
EC 2.7.7.11
EC 2.7.7.13
EC 2.7.7.14
EC 2.7.7.15
EC 2.7.7.18
EC 2.7.7.2
EC 2.7.7.23
EC 2.7.7.24
EC 2.7.7.27
EC 2.7.7.3
EC 2.7.7.30
EC 2.7.7.31
EC 2.7.7.32
EC 2.7.7.33
EC 2.7.7.34
EC 2.7.7.38
EC 2.7.7.39
EC 2.7.7.4
EC 2.7.7.40
EC 2.7.7.41
EC 2.7.7.42
EC 2.7.7.43
EC 2.7.7.44
EC 2.7.7.45
EC 2.7.7.47
EC 2.7.7.48
EC 2.7.7.49
EC 2.7.7.54
EC 2.7.7.55
EC 2.7.7.57
EC 2.7.7.58
EC 2.7.7.59
EC 2.7.7.6
EC 2.7.7.60
EC 2.7.7.61
EC 2.7.7.62
EC 2.7.7.65
EC 2.7.7.66
EC 2.7.7.67
EC 2.7.7.68
EC 2.7.7.7
EC 2.7.7.70
EC 2.7.7.71
EC 2.7.7.72
EC 2.7.7.73
EC 2.7.7.74
EC 2.7.7.75
EC 2.7.7.76
EC 2.7.7.77
EC 2.7.7.80
EC 2.7.7.81
EC 2.7.7.82
EC 2.7.7.83
EC 2.7.7.84
EC 2.7.7.85
EC 2.7.7.86
EC 2.7.7.87
EC 2.7.7.88
EC 2.7.7.9
EC 2.7.7.n5
EC 2.7.9.1
EC 2.8.1.13
EC 2.8.1.14
EC 3.1.7.1
EC 3.1.7.10
EC 3.1.7.11
EC 3.1.7.2
EC 3.1.7.4
EC 3.1.7.5
EC 3.1.7.6
EC 3.1.7.7
EC 3.1.7.8
EC 3.1.7.9
EC 3.5.4.25
EC 3.5.4.30
EC 3.5.4.39
EC 3.5.4.n2
EC 3.6.1.1
EC 3.6.1.12
EC 3.6.1.19
EC 3.6.1.23
EC 3.6.1.25
EC 3.6.1.31
EC 3.6.1.55
EC 3.6.1.56
EC 3.6.1.63
EC 3.6.1.65
EC 3.6.1.66
EC 3.6.1.67
EC 3.6.1.8
EC 3.6.1.n4
EC 4.1.1.38
EC 4.1.99.18
EC 4.2.3.10
EC 4.2.3.100
EC 4.2.3.101
EC 4.2.3.102
EC 4.2.3.103
EC 4.2.3.104
EC 4.2.3.105
EC 4.2.3.106
EC 4.2.3.107
EC 4.2.3.108
EC 4.2.3.109
EC 4.2.3.11
EC 4.2.3.110
EC 4.2.3.111
EC 4.2.3.112
EC 4.2.3.113
EC 4.2.3.114
EC 4.2.3.115
EC 4.2.3.116
EC 4.2.3.117
EC 4.2.3.118
EC 4.2.3.119
EC 4.2.3.120
EC 4.2.3.121
EC 4.2.3.122
EC 4.2.3.123
EC 4.2.3.125
EC 4.2.3.126
EC 4.2.3.127
EC 4.2.3.128
EC 4.2.3.129
EC 4.2.3.13
EC 4.2.3.130
EC 4.2.3.131
EC 4.2.3.132
EC 4.2.3.133
EC 4.2.3.135
EC 4.2.3.136
EC 4.2.3.137
EC 4.2.3.138
EC 4.2.3.139
EC 4.2.3.14
EC 4.2.3.140
EC 4.2.3.141
EC 4.2.3.142
EC 4.2.3.143
EC 4.2.3.144
EC 4.2.3.145
EC 4.2.3.146
EC 4.2.3.147
EC 4.2.3.148
EC 4.2.3.149
EC 4.2.3.15
EC 4.2.3.150
EC 4.2.3.151
EC 4.2.3.16
EC 4.2.3.17
EC 4.2.3.18
EC 4.2.3.19
EC 4.2.3.20
EC 4.2.3.21
EC 4.2.3.22
EC 4.2.3.23
EC 4.2.3.24
EC 4.2.3.25
EC 4.2.3.26
EC 4.2.3.27
EC 4.2.3.28
EC 4.2.3.29
EC 4.2.3.30
EC 4.2.3.31
EC 4.2.3.32
EC 4.2.3.33
EC 4.2.3.34
EC 4.2.3.35
EC 4.2.3.36
EC 4.2.3.37
EC 4.2.3.38
EC 4.2.3.39
EC 4.2.3.40
EC 4.2.3.41
EC 4.2.3.42
EC 4.2.3.43
EC 4.2.3.44
EC 4.2.3.45
EC 4.2.3.46
EC 4.2.3.47
EC 4.2.3.48
EC 4.2.3.49
EC 4.2.3.50
EC 4.2.3.51
EC 4.2.3.52
EC 4.2.3.53
EC 4.2.3.54
EC 4.2.3.55
EC 4.2.3.56
EC 4.2.3.57
EC 4.2.3.58
EC 4.2.3.59
EC 4.2.3.6
EC 4.2.3.60
EC 4.2.3.61
EC 4.2.3.62
EC 4.2.3.63
EC 4.2.3.64
EC 4.2.3.65
EC 4.2.3.66
EC 4.2.3.67
EC 4.2.3.68
EC 4.2.3.69
EC 4.2.3.7
EC 4.2.3.70
EC 4.2.3.71
EC 4.2.3.72
EC 4.2.3.73
EC 4.2.3.74
EC 4.2.3.75
EC 4.2.3.76
EC 4.2.3.77
EC 4.2.3.78
EC 4.2.3.79
EC 4.2.3.8
EC 4.2.3.80
EC 4.2.3.81
EC 4.2.3.82
EC 4.2.3.83
EC 4.2.3.84
EC 4.2.3.85
EC 4.2.3.86
EC 4.2.3.87
EC 4.2.3.88
EC 4.2.3.89
EC 4.2.3.9
EC 4.2.3.90
EC 4.2.3.91
EC 4.2.3.92
EC 4.2.3.93
EC 4.2.3.94
EC 4.2.3.95
EC 4.2.3.96
EC 4.2.3.97
EC 4.2.3.98
EC 4.2.3.99
EC 4.2.3.n10
EC 4.2.3.n11
EC 4.2.3.n12
EC 4.2.3.n13
EC 4.2.3.n14
EC 4.2.3.n2
EC 4.2.3.n3
EC 4.2.3.n4
EC 4.2.3.n5
EC 4.2.3.n6
EC 4.2.3.n7
EC 4.2.3.n8
EC 4.6.1.1
EC 4.6.1.2
EC 4.6.1.6
EC 5.1.1.11
EC 6.1.1.1
EC 6.1.1.10
EC 6.1.1.11
EC 6.1.1.12
EC 6.1.1.14
EC 6.1.1.15
EC 6.1.1.16
EC 6.1.1.17
EC 6.1.1.18
EC 6.1.1.19
EC 6.1.1.2
EC 6.1.1.20
EC 6.1.1.21
EC 6.1.1.22
EC 6.1.1.23
EC 6.1.1.24
EC 6.1.1.26
EC 6.1.1.27
EC 6.1.1.28
EC 6.1.1.3
EC 6.1.1.4
EC 6.1.1.5
EC 6.1.1.6
EC 6.1.1.7
EC 6.1.1.9
EC 6.1.2.2
EC 6.2.1.1
EC 6.2.1.11
EC 6.2.1.12
EC 6.2.1.14
EC 6.2.1.15
EC 6.2.1.16
EC 6.2.1.17
EC 6.2.1.2
EC 6.2.1.20
EC 6.2.1.24
EC 6.2.1.25
EC 6.2.1.26
EC 6.2.1.27
EC 6.2.1.28
EC 6.2.1.3
EC 6.2.1.30
EC 6.2.1.31
EC 6.2.1.32
EC 6.2.1.33
EC 6.2.1.35
EC 6.2.1.36
EC 6.2.1.37
EC 6.2.1.38
EC 6.2.1.40
EC 6.2.1.41
EC 6.2.1.42
EC 6.2.1.43
EC 6.2.1.44
EC 6.2.1.46
EC 6.2.1.7
EC 6.2.1.8
EC 6.2.1.n1
EC 6.2.1.n3
EC 6.3.1.1
EC 6.3.1.13
EC 6.3.1.14
EC 6.3.1.15
EC 6.3.1.16
EC 6.3.1.20
EC 6.3.1.5
EC 6.3.1.7
EC 6.3.2.1
EC 6.3.2.14
EC 6.3.2.22
EC 6.3.2.24
EC 6.3.2.26
EC 6.3.2.36
EC 6.3.2.40
EC 6.3.2.46
EC 6.3.2.5
EC 6.3.3.4
EC 6.3.3.6
EC 6.3.4.1
EC 6.3.4.10
EC 6.3.4.11
EC 6.3.4.15
EC 6.3.4.19
EC 6.3.4.21
EC 6.3.4.5
EC 6.3.4.8
EC 6.3.4.9
EC 6.3.5.1
EC 6.3.5.2
EC 6.3.5.4
EC 6.5.1.4
EC 6.5.1.5

> <PubChem Database Links>
8147271

> <Rhea Database Links>
RHEA:10132
RHEA:10220
RHEA:10248
RHEA:10340
RHEA:10380
RHEA:10576
RHEA:10704
RHEA:10708
RHEA:10732
RHEA:10756
RHEA:10800
RHEA:10828
RHEA:10852
RHEA:10912
RHEA:10916
RHEA:10932
RHEA:10940
RHEA:11060
RHEA:11180
RHEA:11204
RHEA:11324
RHEA:11328
RHEA:11344
RHEA:11372
RHEA:11680
RHEA:11688
RHEA:11756
RHEA:11768
RHEA:12016
RHEA:12052
RHEA:12120
RHEA:12228
RHEA:12292
RHEA:12456
RHEA:12516
RHEA:12540
RHEA:12733
RHEA:12869
RHEA:12913
RHEA:13017
RHEA:13345
RHEA:13361
RHEA:13369
RHEA:13393
RHEA:13429
RHEA:13481
RHEA:13509
RHEA:13549
RHEA:13613
RHEA:13665
RHEA:13673
RHEA:13689
RHEA:13809
RHEA:13853
RHEA:13873
RHEA:13969
RHEA:14009
RHEA:14157
RHEA:14173
RHEA:14209
RHEA:14245
RHEA:14253
RHEA:14305
RHEA:14433
RHEA:14737
RHEA:14781
RHEA:14901
RHEA:14905
RHEA:15225
RHEA:15229
RHEA:15285
RHEA:15345
RHEA:15389
RHEA:15421
RHEA:15433
RHEA:15809
RHEA:16013
RHEA:16117
RHEA:16149
RHEA:16229
RHEA:16325
RHEA:16333
RHEA:16401
RHEA:16485
RHEA:16609
RHEA:16965
RHEA:17009
RHEA:17165
RHEA:17189
RHEA:17237
RHEA:17313
RHEA:17317
RHEA:17449
RHEA:17653
RHEA:17709
RHEA:17773
RHEA:17973
RHEA:18081
RHEA:18109
RHEA:18133
RHEA:18153
RHEA:18213
RHEA:18249
RHEA:18293
RHEA:18301
RHEA:18325
RHEA:18349
RHEA:18389
RHEA:18397
RHEA:18473
RHEA:18589
RHEA:18801
RHEA:18997
RHEA:19205
RHEA:19269
RHEA:19277
RHEA:19345
RHEA:19361
RHEA:19397
RHEA:19413
RHEA:19525
RHEA:19565
RHEA:19641
RHEA:19649
RHEA:19681
RHEA:19713
RHEA:19753
RHEA:19801
RHEA:19825
RHEA:19889
RHEA:19949
RHEA:20121
RHEA:20201
RHEA:20229
RHEA:20245
RHEA:20301
RHEA:20373
RHEA:20565
RHEA:20792
RHEA:20836
RHEA:20912
RHEA:20956
RHEA:21080
RHEA:21188
RHEA:21240
RHEA:21248
RHEA:21360
RHEA:21380
RHEA:21496
RHEA:21676
RHEA:21776
RHEA:22220
RHEA:22228
RHEA:22232
RHEA:22296
RHEA:22328
RHEA:22356
RHEA:22408
RHEA:22412
RHEA:22436
RHEA:22508
RHEA:22632
RHEA:22636
RHEA:22660
RHEA:22672
RHEA:22712
RHEA:22828
RHEA:22860
RHEA:22976
RHEA:23116
RHEA:23128
RHEA:23176
RHEA:23184
RHEA:23196
RHEA:23220
RHEA:23300
RHEA:23404
RHEA:23448
RHEA:23532
RHEA:23540
RHEA:23620
RHEA:23668
RHEA:23704
RHEA:23748
RHEA:23764
RHEA:23924
RHEA:23976
RHEA:23996
RHEA:24080
RHEA:24116
RHEA:24276
RHEA:24336
RHEA:24376
RHEA:24384
RHEA:24576
RHEA:24592
RHEA:24624
RHEA:24898
RHEA:25070
RHEA:25156
RHEA:25302
RHEA:25424
RHEA:25436
RHEA:25440
RHEA:25444
RHEA:25448
RHEA:25452
RHEA:25456
RHEA:25460
RHEA:25464
RHEA:25468
RHEA:25472
RHEA:25476
RHEA:25484
RHEA:25488
RHEA:25492
RHEA:25496
RHEA:25500
RHEA:25504
RHEA:25508
RHEA:25532
RHEA:25536
RHEA:25540
RHEA:25544
RHEA:25548
RHEA:25552
RHEA:25556
RHEA:25560
RHEA:25572
RHEA:25617
RHEA:25662
RHEA:25666
RHEA:25678
RHEA:25690
RHEA:25694
RHEA:25759
RHEA:25860
RHEA:25992
RHEA:26081
RHEA:26115
RHEA:26128
RHEA:26176
RHEA:26213
RHEA:26237
RHEA:26241
RHEA:26245
RHEA:26377
RHEA:26430
RHEA:26478
RHEA:26482
RHEA:26534
RHEA:27421
RHEA:27425
RHEA:27461
RHEA:27465
RHEA:27526
RHEA:27530
RHEA:27534
RHEA:27551
RHEA:27555
RHEA:27559
RHEA:27563
RHEA:27594
RHEA:27598
RHEA:27602
RHEA:27614
RHEA:27618
RHEA:27622
RHEA:27762
RHEA:27782
RHEA:27794
RHEA:27798
RHEA:27802
RHEA:27810
RHEA:27830
RHEA:27854
RHEA:27930
RHEA:27954
RHEA:28022
RHEA:28070
RHEA:28266
RHEA:28290
RHEA:28294
RHEA:28298
RHEA:28302
RHEA:28334
RHEA:28342
RHEA:28362
RHEA:28514
RHEA:28534
RHEA:28570
RHEA:28610
RHEA:28635
RHEA:28639
RHEA:28643
RHEA:29291
RHEA:29391
RHEA:29395
RHEA:29399
RHEA:29423
RHEA:29431
RHEA:29475
RHEA:29479
RHEA:29483
RHEA:29487
RHEA:29491
RHEA:29495
RHEA:29499
RHEA:29503
RHEA:29507
RHEA:29511
RHEA:30099
RHEA:30375
RHEA:30379
RHEA:30383
RHEA:30423
RHEA:30427
RHEA:30463
RHEA:30467
RHEA:30471
RHEA:30519
RHEA:30563
RHEA:30571
RHEA:30647
RHEA:30751
RHEA:30947
RHEA:30951
RHEA:31115
RHEA:31135
RHEA:31211
RHEA:31279
RHEA:31331
RHEA:31335
RHEA:31339
RHEA:31415
RHEA:31419
RHEA:31423
RHEA:31427
RHEA:31431
RHEA:31435
RHEA:31439
RHEA:31547
RHEA:31551
RHEA:31575
RHEA:31583
RHEA:31783
RHEA:31787
RHEA:31791
RHEA:31807
RHEA:31811
RHEA:31815
RHEA:31819
RHEA:31823
RHEA:31827
RHEA:31831
RHEA:31895
RHEA:31991
RHEA:31995
RHEA:31999
RHEA:32003
RHEA:32007
RHEA:32011
RHEA:32015
RHEA:32019
RHEA:32023
RHEA:32027
RHEA:32031
RHEA:32075
RHEA:32079
RHEA:32083
RHEA:32139
RHEA:32151
RHEA:32295
RHEA:32299
RHEA:32451
RHEA:32539
RHEA:32543
RHEA:32547
RHEA:32551
RHEA:32555
RHEA:32559
RHEA:32563
RHEA:32567
RHEA:32571
RHEA:32575
RHEA:32579
RHEA:32679
RHEA:32687
RHEA:32691
RHEA:32695
RHEA:32699
RHEA:33055
RHEA:33091
RHEA:33103
RHEA:33107
RHEA:33111
RHEA:33119
RHEA:33123
RHEA:33211
RHEA:33215
RHEA:33403
RHEA:33407
RHEA:33419
RHEA:33495
RHEA:33607
RHEA:33615
RHEA:33619
RHEA:33623
RHEA:33627
RHEA:33631
RHEA:33635
RHEA:33639
RHEA:33643
RHEA:33647
RHEA:33651
RHEA:33811
RHEA:33839
RHEA:33983
RHEA:33987
RHEA:33991
RHEA:34043
RHEA:34067
RHEA:34127
RHEA:34131
RHEA:34243
RHEA:34263
RHEA:34363
RHEA:34407
RHEA:34459
RHEA:34463
RHEA:34467
RHEA:34475
RHEA:34479
RHEA:34503
RHEA:34571
RHEA:34675
RHEA:34683
RHEA:34695
RHEA:34699
RHEA:34703
RHEA:34867
RHEA:34935
RHEA:35091
RHEA:35647
RHEA:35655
RHEA:35747
RHEA:35815
RHEA:35939
RHEA:35943
RHEA:35951
RHEA:35971
RHEA:35979
RHEA:36063
RHEA:36139
RHEA:36163
RHEA:36251
RHEA:36299
RHEA:36327
RHEA:36331
RHEA:36375
RHEA:36407
RHEA:36699
RHEA:36703
RHEA:37055
RHEA:37975
RHEA:37995
RHEA:38003
RHEA:38155
RHEA:38883
RHEA:40003
RHEA:40007
RHEA:40011
RHEA:40015
RHEA:40019
RHEA:40023
RHEA:40027
RHEA:40031
RHEA:40239
RHEA:40287
RHEA:40291
RHEA:40295
RHEA:41007
RHEA:41552
RHEA:41580
RHEA:41584
RHEA:41628
RHEA:41640
RHEA:41644
RHEA:42064
RHEA:42096
RHEA:42100
RHEA:42580
RHEA:42644
RHEA:42984
RHEA:42988
RHEA:42992
RHEA:42996
RHEA:43000
RHEA:43052
RHEA:43344
RHEA:43616
RHEA:43684
RHEA:43696
RHEA:43704
RHEA:43708
RHEA:43712
RHEA:43740
RHEA:43744
RHEA:43748
RHEA:43764
RHEA:43832
RHEA:43872
RHEA:43876
RHEA:43880
RHEA:44076
RHEA:44080
RHEA:44084
RHEA:44088
RHEA:44092
RHEA:44192
RHEA:44196
RHEA:44200
RHEA:44204
RHEA:44208
RHEA:44212
RHEA:44216
RHEA:44220
RHEA:44224
RHEA:44228
RHEA:44340
RHEA:44504
RHEA:44556
RHEA:44560
RHEA:44564
RHEA:44600
RHEA:44644
RHEA:44800
RHEA:44804
RHEA:44808
RHEA:44812
RHEA:44816
RHEA:44820
RHEA:44932
RHEA:44936
RHEA:45588
RHEA:45624
RHEA:45648
RHEA:45652
RHEA:45656
RHEA:45660
RHEA:45664
RHEA:45668
RHEA:45672
RHEA:45676
RHEA:46000
RHEA:46172
RHEA:46176
RHEA:46180
RHEA:46208
RHEA:46292
RHEA:46604
RHEA:46692
RHEA:46700
RHEA:46704
RHEA:46936
RHEA:46940
RHEA:47032
RHEA:47040
RHEA:47052
RHEA:47096
RHEA:47128
RHEA:47136
RHEA:47264
RHEA:47740
RHEA:47840
RHEA:47844
RHEA:47848
RHEA:47984
RHEA:48340
RHEA:48556
RHEA:48580
RHEA:49220

> <UniProt Database Links>
A0A325
A0A326
A0A327
A0A367
A0AEZ5
A0AF03
A0AF28
A0AF36
A0AF38
A0AF63
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A0AFC3
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A0AG13
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A0AG21
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A0AH92
A0AHG0
A0AHK4
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A0AHW2
A0AHX9
A0AI95
A0AIB8
A0AIC0
A0AIC1
A0AID2
A0AII5
A0AIQ0
A0AIQ8
A0AIQ9
A0AIR0
A0AIT7
A0AIV3
A0AIW8
A0AIX3
A0AJ08
A0AJ41
A0AJ48
A0AJ83
A0AJB5
A0AJB9
A0AJC9
A0AJL3
A0AJT1
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A0AJZ0
A0AK01
A0AK06
A0AK10
A0AK37
A0AK41
A0AK66
A0AK80
A0AKC5
A0AKF8
A0AKJ7
A0ALG5
A0ALG7
A0ALM3
A0ALP7
A0ALU2
A0AM81
A0AUJ5
A0AYH4
A0B2Y5
A0B532
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A0B555
A0B5E9
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A0B5J1
A0B5N0
A0B5P0
A0B5U4
A0B624
A0B632
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A0JNC1
A0JR71
A0JR91
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A0LFI1
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A0LG71
A0LG91
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A0LH56
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A0LHM4
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A0LI05
A0LI63
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A0M345
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A0M500
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A0PQ01
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A0Q999
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A0QHI1
A0QI09
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A0QI38
A0QI75
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A0QJ14
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A0RET0
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A0RM36
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A0RMI1
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A0RMP5
A0RN28
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A0RNK3
A0RNT1
A0RNX3
A0RNZ5
A0RP30
A0RP84
A0RPD1
A0RPD3
A0RPL8
A0RPR0
A0RPS8
A0RQ26
A0RQ44
A0RQ64
A0RQ71
A0RQA9
A0RQC4
A0RQD0
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A0RQI4
A0RQI5
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A0RQU0
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A0RR75
A0RRR2
A0RRT8
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A0RU76
A0RUI8
A0RVQ8
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A0RX10
A0RX34
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A0RYM1
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A0T0D7
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A0T0K0
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A0T0R0
A0T0R1
A0T0Z4
A0T103
A0ZZ25
A0ZZ26
A0ZZ27
A0ZZ67
A0ZZM2
A0ZZS4
A1A008
A1A095
A1A0B7
A1A0K4
A1A0S3
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A1A0T9
A1A190
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A1A1B4
A1A1G3
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A1A279
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A2RF64
A2RF72
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A2RFR7
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A2RG45
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A2RGX5
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A2RGY1
A2RIA0
A2RIA6
A2RIB1
A2RIT6
A2RIU4
A2RIW0
A2RJ76
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A2RL82
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A2RME6
A2RML8
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A2RMQ1
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A2RMV7
A2RN34
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A2SEP2
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A2SJA7
A2SJA8
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A2SJD1
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A2SLD1
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A2SLG5
A2SLH5
A2SMH6
A2SPE0
A2SPG1
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A2SPY9
A2SQ86
A2SQ87
A2SQH8
A2SQI5
A2SQR0
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A2SR38
A2SRC6
A2SRE2
A2SRG2
A2SRL0
A2SS82
A2SSJ1
A2SSK1
A2SSM7
A2SSV2
A2SSV3
A2ST69
A2ST81
A2ST82
A2ST90
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A2ST96
A2STA7
A2STB6
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A2STK8
A2STL6
A2SU11
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A2SU66
A2SU89
A2T322
A2T323
A2T324
A2T365
A2T3S0
A2T3S5
A2VD83
A2VDS0
A2VE79
A2X8Q3
A2XSY1
A2Y053
A2YGP6
A2YII8
A2YM35
A3ACF3
A3CJX7
A3CK90
A3CKD3
A3CKD4
A3CKP1
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A3CLL0
A3CLL8
A3CLP4
A3CLY3
A3CM02
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A3CMR7
A3CMU4
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A3CN88
A3CNA8
A3CNI9
A3CNM0
A3CNR3
A3CNS2
A3CNS8
A3CNS9
A3CNT0
A3CNT1
A3CNT2
A3CNT3
A3CNT5
A3CNT6
A3CNT7
A3CNY4
A3CP17
A3CP33
A3CP56
A3CPC4
A3CPK9
A3CPM5
A3CPX6
A3CPY9
A3CQ05
A3CQ06
A3CQ45
A3CQ79
A3CQG6
A3CQI2
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A3CQQ4
A3CQQ6
A3CR40
A3CR85
A3CRK8
A3CS45
A3CS46
A3CSG3
A3CSI6
A3CT76
A3CT77
A3CT78
A3CTF1
A3CTG9
A3CTJ9
A3CTK2
A3CTP4
A3CTR8
A3CTR9
A3CU83
A3CU84
A3CVP2
A3CVT7
A3CVW1
A3CVW4
A3CW74
A3CWF5
A3CWI3
A3CWJ3
A3CWL3
A3CWP1
A3CWS6
A3CWS8
A3CX32
A3CX39
A3CX68
A3CXE7
A3CXH4
A3CXJ6
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A3CY14
A3CYG9
A3CYI6
A3CYI7
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A3CYQ1
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A3CZH4
A3CZI9
A3CZJ4
A3D023
A3D0F8
A3D0T8
A3D0Y5
A3D147
A3D1A0
A3D1G5
A3D1Q8
A3D1R1
A3D289
A3D2B7
A3D2L1
A3D302
A3D367
A3D3D2
A3D3E8
A3D3V7
A3D465
A3D477
A3D4I2
A3D4J4
A3D555
A3D569
A3D5A5
A3D5B0
A3D5B1
A3D5E5
A3D5G9
A3D5M3
A3D5Q5
A3D628
A3D6C6
A3D6H7
A3D6V2
A3D6V8
A3D6V9
A3D783
A3D792
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A3D7K1
A3D7N6
A3D7N9
A3D822
A3D837
A3D8A9
A3D9A3
A3DA23
A3DA47
A3DAR2
A3DB95
A3DBI2
A3DBU1
A3DBX6
A3DCD4
A3DCH7
A3DD04
A3DD54
A3DD83
A3DDC2
A3DDC9
A3DDI1
A3DDS8
A3DDV6
A3DE09
A3DE52
A3DEB6
A3DET1
A3DEU0
A3DEU4
A3DEX9
A3DF15
A3DF35
A3DF48
A3DGC7
A3DGS4
A3DH43
A3DH61
A3DHM4
A3DHS8
A3DI04
A3DI26
A3DIJ8
A3DIL9
A3DIP9
A3DIZ4
A3DIZ5
A3DJE9
A3DJF0
A3DJF3
A3DJF6
A3DJF7
A3DJK1
A3DJL6
A3DK82
A3DKB6
A3DKS1
A3DLD9
A3DLW5
A3DM49
A3DMP2
A3DMR0
A3DMR5
A3DMR9
A3DN24
A3DN67
A3DN81
A3DNI3
A3DP41
A3DP49
A3DP85
A3DRP8
A3DSK5
A3F5L9
A3FMB2
A3KI17
A3KI18
A3KN22
A3LVK6
A3M0U3
A3M154
A3M1D2
A3M1G3
A3M1G4
A3M1M7
A3M1X9
A3M207
A3M211
A3M212
A3M294
A3M299
A3M2I8
A3M2R1
A3M2X4
A3M324
A3M3D6
A3M3W2
A3M419
A3M4Q8
A3M4Q9
A3M4V2
A3M4Z0
A3M5X8
A3M654
A3M665
A3M684
A3M6H8
A3M6J6
A3M6P6
A3M6Z4
A3M767
A3M784
A3M8D6
A3M8I1
A3M8Q6
A3M938
A3M959
A3M9B0
A3M9C2
A3M9H2
A3M9H4
A3M9N4
A3M9P1
A3M9Y5
A3MA25
A3MF00
A3MFQ3
A3MG40
A3MI07
A3MI49
A3MI97
A3MIG6
A3MJ36
A3MJT8
A3MJU2
A3MK64
A3MK74
A3MK75
A3MK78
A3MKM3
A3MKM4
A3MKQ7
A3MKS6
A3MKT7
A3MKU6
A3MKY8
A3ML43
A3ML91
A3MLM5
A3MLN2
A3MML1
A3MML4
A3MMN2
A3MMT3
A3MN10
A3MN47
A3MN86
A3MNB7
A3MND6
A3MNI3
A3MNU6
A3MPH9
A3MPU2
A3MPU3
A3MPU4
A3MPU5
A3MPU8
A3MPV1
A3MQB0
A3MQB6
A3MQC3
A3MR95
A3MRJ1
A3MRQ4
A3MRU5
A3MRU6
A3MRY0
A3MS54
A3MS62
A3MSF2
A3MSF5
A3MSF6
A3MSG0
A3MTI8
A3MTU4
A3MU00
A3MUA4
A3MUU3
A3MV50
A3MV95
A3MVB7
A3MVG6
A3MVS2
A3MWM4
A3MX27
A3MX52
A3MX72
A3MXP1
A3MXQ7
A3MXW0
A3MXZ5
A3MXZ9
A3MY01
A3MYB6
A3MYC7
A3MYF7
A3MYU1
A3MYX7
A3MYY8
A3MZ36
A3MZ69
A3MZ70
A3MZA2
A3MZB6
A3MZB9
A3MZC0
A3MZC4
A3MZU3
A3MZV4
A3MZV8
A3MZX4
A3N018
A3N039
A3N054
A3N0D8
A3N0G2
A3N0G3
A3N0G9
A3N0M8
A3N0N2
A3N0S3
A3N0S5
A3N148
A3N186
A3N1B2
A3N1D7
A3N1E4
A3N1F3
A3N1G7
A3N1H8
A3N1S5
A3N2F0
A3N2G8
A3N2I9
A3N2M5
A3N325
A3N326
A3N348
A3N382
A3N398
A3N3A1
A3N3C2
A3N3C6
A3N3D3
A3N3P8
A3N3Q6
A3N3V7
A3N3W1
A3N3W4
A3N4I1
A3N4P2
A3N4T7
A3N4V7
A3N542
A3N5J6
A3N5K2
A3N5K9
A3N5L9
A3N5V6
A3N6K5
A3N6P4
A3N6X2
A3N6Y1
A3N7B6
A3N7G1
A3N7L3
A3N7W7
A3N8K7
A3N8T1
A3NA43
A3NA53
A3NA54
A3NA57
A3NAL8
A3NAL9
A3NAR3
A3NAT0
A3NAU2
A3NAV0
A3NAZ3
A3NB50
A3NB96
A3NC92
A3NC95
A3NCC8
A3ND55
A3NDK5
A3NDS2
A3NDZ2
A3NE91
A3NE92
A3NE93
A3NE94
A3NE97
A3NEA0
A3NEF3
A3NEI6
A3NEI7
A3NH07
A3NJS6
A3NQ73
A3NQD4
A3NQI1
A3NQK0
A3NQU2
A3NR92
A3NR98
A3NRA5
A3NRB5
A3NRK2
A3NS88
A3NSC8
A3NSK8
A3NSL6
A3NT04
A3NT50
A3NTA2
A3NTK3
A3NTZ5
A3NUB0
A3NUI4
A3NUI8
A3NVW0
A3NVX0
A3NVX1
A3NVX4
A3NWD9
A3NWE0
A3NWJ3
A3NWL4
A3NWM5
A3NWN4
A3NWS4
A3NWX8
A3NX27
A3NY34
A3NY37
A3NY56
A3NYA9
A3NYW4
A3NZB6
A3NZI6
A3NZP5
A3P025
A3P026
A3P027
A3P028
A3P031
A3P034
A3P087
A3P0C4
A3P0C5
A3P2K7
A3P5E2
A3P6S9
A3PA84
A3PA95
A3PA97
A3PAV8
A3PAY5
A3PB03
A3PB34
A3PBF2
A3PBH7
A3PBJ6
A3PBN3
A3PBT4
A3PBX1
A3PBY1
A3PBY5
A3PBZ7
A3PCK5
A3PCQ0
A3PCQ4
A3PCS4
A3PCW8
A3PCX3
A3PD91
A3PDX8
A3PE37
A3PE40
A3PE89
A3PER9
A3PEX2
A3PEX3
A3PEX4
A3PF25
A3PF80
A3PFA2
A3PFA8
A3PFC4
A3PFF2
A3PFH7
A3PFJ6
A3PGE9
A3PGF2
A3PGI9
A3PGJ0
A3PGN5
A3PGQ3
A3PGQ9
A3PGS6
A3PGY5
A3PH07
A3PH80
A3PHJ6
A3PHK2
A3PHK8
A3PI61
A3PI62
A3PI63
A3PI66
A3PIA4
A3PIG2
A3PIU9
A3PJ78
A3PJF5
A3PJG0
A3PJH4
A3PJQ3
A3PJQ4
A3PJX6
A3PJY2
A3PK32
A3PK50
A3PK79
A3PL07
A3PLC6
A3PLG8
A3PLJ1
A3PLX6
A3PM38
A3PMC8
A3PMH0
A3PMJ1
A3PMK8
A3PMN4
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B1ITH7
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B1IUF9
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B1IUQ4
B1IUQ7
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B1J026
B1J0L2
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B1J1D1
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B1J2G8
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B1J331
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B1J425
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B1K026
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B1K0F2
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B1KD33
B1KDR7
B1KDU6
B1KDW0
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B1KF18
B1KFR7
B1KG49
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B1KHE6
B1KHF1
B1KHG7
B1KHI0
B1KHI4
B1KHU9
B1KIE1
B1KIG8
B1KIT5
B1KJ47
B1KK48
B1KKJ2
B1KKJ3
B1KL07
B1KL12
B1KL36
B1KL44
B1KLC1
B1KLM0
B1KLU0
B1KLV2
B1KM97
B1KMH3
B1KMH4
B1KML5
B1KMY9
B1KMZ0
B1KND6
B1KNJ0
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B1KNR3
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B1KNT7
B1KPS5
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B1KQ31
B1KQM2
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B1KRE3
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B1KRG4
B1KRG9
B1KRP6
B1KRQ5
B1KRX5
B1KSA1
B1KSJ6
B1KSN2
B1KSN3
B1KSP3
B1KSR7
B1KST9
B1KTA5
B1KTA8
B1KTB1
B1KTC1
B1KTE7
B1KU20
B1KU80
B1KUY6
B1KV12
B1KV13
B1KW01
B1KWK1
B1KWL5
B1KX43
B1KX63
B1KXB7
B1KXY1
B1KYT1
B1KYV1
B1KZJ7
B1KZR1
B1L096
B1L097
B1L0A2
B1L0T0
B1L0T7
B1L1E1
B1L1J7
B1L1M0
B1L203
B1L224
B1L3E4
B1L3K8
B1L3V2
B1L550
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B1L5G0
B1L5U2
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B1L7J9
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B1L7W5
B1L7W6
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B1L7Y7
B1L826
B1L829
B1L843
B1L867
B1L869
B1L870
B1L872
B1L873
B1L8R5
B1L8X0
B1L8Y1
B1L934
B1L935
B1L9F7
B1L9R3
B1L9T5
B1L9T6
B1LA54
B1LAE7
B1LAK3
B1LAP4
B1LAX6
B1LAZ3
B1LB17
B1LBD9
B1LBH9
B1LBI2
B1LBS9
B1LBT2
B1LBU1
B1LBU2
B1LBU6
B1LBX4
B1LBY0
B1LC41
B1LC43
B1LCK9
B1LCP2
B1LCZ5
B1LD05
B1LD60
B1LDF1
B1LDZ1
B1LE12
B1LE16
B1LE27
B1LEI8
B1LEJ1
B1LEP9
B1LF43
B1LF44
B1LF48
B1LFR6
B1LFS3
B1LFV6
B1LFV9
B1LGN9
B1LGT5
B1LGW8
B1LGZ7
B1LH12
B1LH92
B1LHT4
B1LI38
B1LI80
B1LI91
B1LJC0
B1LJC1
B1LJH3
B1LJM6
B1LJT2
B1LJX0
B1LK71
B1LK77
B1LK79
B1LK80
B1LK86
B1LKE5
B1LKK6
B1LL57
B1LL71
B1LL88
B1LL91
B1LLC4
B1LLK5
B1LLK7
B1LLL9
B1LLV2
B1LM72
B1LMJ5
B1LN54
B1LN84
B1LNE8
B1LNF9
B1LNG9
B1LNH0
B1LNH3
B1LNT9
B1LNU0
B1LNU6
B1LP16
B1LP17
B1LP20
B1LP22
B1LPR3
B1LQ15
B1LQ66
B1LQ67
B1LQ72
B1LQ73
B1LQJ1
B1LR34
B1LR71
B1LSA1
B1LTE4
B1LU98
B1LUA2
B1LUB9
B1LUJ9
B1LUL8
B1LUP7
B1LVR4
B1LVX5
B1LWP9
B1LY42
B1LY43
B1LY53
B1LYB4
B1LYJ9
B1LZQ1
B1M0I6
B1M0M1
B1M0N0
B1M0Q0
B1M1W2
B1M1W4
B1M335
B1M4N1
B1M4Z8
B1M537
B1M5Q2
B1M6P5
B1MAX9
B1MBX3
B1MBX5
B1MCA4
B1MCH3
B1MCI5
B1MCK6
B1MD01
B1MD62
B1MD96
B1MDL6
B1MDP6
B1MDQ5
B1ME26
B1MEI9
B1MFZ1
B1MGY4
B1MH61
B1MHC6
B1MHK0
B1MIP8
B1MKI7
B1MLL3
B1MLU2
B1MLZ3
B1MLZ4
B1MMX9
B1MPE6
B1MPG1
B1MTH4
B1MVJ0
B1MVW7
B1MVW8
B1MW28
B1MW54
B1MW68
B1MW96
B1MWU1
B1MX61
B1MX63
B1MXE0
B1MXL9
B1MXP8
B1MXS2
B1MXZ5
B1MY11
B1MY62
B1MY98
B1MYC1
B1MZ27
B1MZ60
B1MZ61
B1MZ82
B1MZJ0
B1MZP4
B1MZQ2
B1MZW0
B1N009
B1N092
B1NKQ9
B1NKR1
B1NKR3
B1NKR5
B1NKS7
B1NKS9
B1NKT1
B1NKT7
B1NKT9
B1NKU1
B1NKU3
B1NWE0
B1NWE1
B1PS76
B1V8W6
B1V8X4
B1VA46
B1VA59
B1VA93
B1VA97
B1VAA7
B1VAJ9
B1VAM6
B1VAN5
B1VAN9
B1VDC1
B1VDE1
B1VDK9
B1VDL1
B1VDL4
B1VDN5
B1VDN7
B1VDU4
B1VEQ2
B1VES1
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B1VF60
B1VFI1
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B1VGA4
B1VGB6
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B1VGW8
B1VH27
B1VH30
B1VH88
B1VH93
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B1VKH4
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B1VXB3
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B1XKH1
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B1XLP7
B1XLR4
B1XLR5
B1XLT6
B1XM22
B1XN65
B1XND1
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B1XNV4
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B1XP53
B1XP68
B1XP88
B1XP90
B1XPB0
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B1XPX8
B1XPZ2
B1XPZ8
B1XPZ9
B1XQI2
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B1XV14
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B1XW11
B1XW28
B1XWM2
B1XWR8
B1XX72
B1XX77
B1XX97
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B1XXL7
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B1XYW5
B1XYZ3
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B1Y0I6
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B1Y6I6
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B1Y823
B1Y839
B1Y963
B1Y9C5
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B1YA32
B1YA45
B1YA52
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B1YAN0
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B1YAX4
B1YAZ7
B1YBH2
B1YC30
B1YC34
B1YC36
B1YCL7
B1YCS2
B1YD09
B1YDH4
B1YDJ1
B1YEG7
B1YES2
B1YFI1
B1YGC4
B1YGP2
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B1YGQ4
B1YGS7
B1YGS9
B1YGU3
B1YHQ8
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B1YJW6
B1YJZ8
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B1YL11
B1YL75
B1YL84
B1YLA2
B1YLF7
B1YLS1
B1YLU2
B1YM95
B1YMH0
B1YN34
B1YN51
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B1YNJ6
B1YNQ7
B1YP13
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B1YPB3
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B1YR34
B1YR43
B1YR44
B1YR47
B1YRC2
B1YRC3
B1YRQ5
B1YRV4
B1YRV7
B1YRW0
B1YRW1
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B1YRW3
B1YS10
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B1YS58
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B1YT20
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B1ZZ40
B1ZZL9
B2A0H0
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B2A1Y5
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B2A242
B2A2F9
B2A2G0
B2A2I8
B2A2L7
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B2A2Z8
B2A390
B2A3A3
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B2A4B2
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B2A5P2
B2A5T8
B2A5V5
B2A6C2
B2A6I7
B2A6X0
B2A8M8
B2AG76
B2AGF3
B2AGF6
B2AGH1
B2AGH8
B2AGT3
B2AGT9
B2AGU8
B2AGV9
B2AH15
B2AH98
B2AIF3
B2ATB0
B2B5Q3
B2BMF7
B2BMF9
B2BMQ6
B2BND9
B2BNE0
B2C4J3
B2DBE8
B2DBE9
B2DBF0
B2DBF1
B2FHB6
B2FHI7
B2FHY5
B2FIS1
B2FJE7
B2FJW0
B2FJX2
B2FK23
B2FK90
B2FKE4
B2FKL2
B2FKU9
B2FL25
B2FL33
B2FL68
B2FL74
B2FLR2
B2FLW4
B2FLX2
B2FMR5
B2FMS2
B2FN75
B2FN79
B2FN86
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B2FNS1
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B2FPC7
B2FPL6
B2FPL8
B2FPM0
B2FPM1
B2FPM3
B2FPM4
B2FPR4
B2FPR7
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B2FQ38
B2FQ39
B2FQK8
B2FRP1
B2FRW1
B2FSD0
B2FT05
B2FT17
B2FT70
B2FTB9
B2FTJ0
B2FU83
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B2FUP5
B2G552
B2G575
B2G590
B2G5J0
B2G5J5
B2G5Q7
B2G5S5
B2G5Z2
B2G680
B2G6C3
B2G6L2
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B2G6Y6
B2G6Z6
B2G721
B2G7E3
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B2G842
B2G868
B2G870
B2G885
B2G8D8
B2G8G2
B2G8G3
B2G8U2
B2G8V2
B2G8Y5
B2G994
B2GA02
B2GA78
B2GA98
B2GAB3
B2GAB5
B2GAT5
B2GAZ4
B2GB86
B2GBB0
B2GBM5
B2GBQ9
B2GBR2
B2GBR5
B2GBR7
B2GBR8
B2GBV5
B2GBV7
B2GBY6
B2GBY7
B2GBZ7
B2GC39
B2GCN4
B2GD58
B2GD80
B2GDD7
B2GDF8
B2GDG2
B2GDT2
B2GDX6
B2GDY8
B2GE56
B2GEZ3
B2GF13
B2GF15
B2GFD7
B2GFE2
B2GFH1
B2GFK2
B2GFL8
B2GFS8
B2GFU4
B2GGG9
B2GGU7
B2GGU8
B2GGU9
B2GHR6
B2GIA1
B2GIK0
B2GIP6
B2GIP7
B2GKD7
B2GKG9
B2GKI3
B2GKS1
B2GKS3
B2GLW8
B2HDJ0
B2HDJ9
B2HDP0
B2HDV9
B2HFA4
B2HFX5
B2HFY1
B2HFY7
B2HGA4
B2HGM7
B2HGV4
B2HGW0
B2HHE1
B2HHM1
B2HHY2
B2HHZ8
B2HI05
B2HIA2
B2HIH4
B2HII6
B2HIK6
B2HJ21
B2HJ22
B2HJ23
B2HJP9
B2HKV3
B2HL15
B2HM03
B2HM74
B2HME5
B2HMG5
B2HMM1
B2HN69
B2HN75
B2HN79
B2HNC1
B2HNE5
B2HNF8
B2HP50
B2HP67
B2HPZ9
B2HQ02
B2HQA3
B2HQA4
B2HQA8
B2HQA9
B2HQM5
B2HR11
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B2HR81
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B2HS55
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B2HSJ4
B2HTC4
B2HTG5
B2HTH0
B2HTR5
B2HTT5
B2HTW5
B2HU54
B2HUM5
B2HUN5
B2HUU9
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B2HWK7
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B2HX34
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B2HY33
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B2HYY9
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B2I111
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B2I1P1
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B2I2A2
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B2I325
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B2I3B3
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B2I848
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B2I898
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B2I916
B2I939
B2I994
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B2I9P4
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B2IA38
B2IA67
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B2IB12
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B2ICL0
B2ICL3
B2ICL6
B2ICY4
B2IDA4
B2IDI9
B2IE63
B2IED0
B2IEE1
B2IF96
B2IGL6
B2IGY0
B2IH14
B2IHR4
B2IHX3
B2II88
B2IIA1
B2IJG1
B2IJG9
B2IK56
B2IKA4
B2IKE2
B2IKJ9
B2IKL1
B2IKP4
B2ILS5
B2IM38
B2IM39
B2IM47
B2IM49
B2IM77
B2IMQ9
B2IMY5
B2IMY9
B2IMZ8
B2IN18
B2IN32
B2IN41
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B2IN99
B2INA6
B2INE5
B2INJ3
B2IP11
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B2IQ55
B2IQ63
B2IQ70
B2IQK0
B2IQN8
B2IQR1
B2IQU1
B2IQU2
B2IQZ8
B2IR53
B2IR74
B2IRR4
B2IS88
B2ISI0
B2ISI9
B2ISS4
B2ISU6
B2ITX3
B2IU50
B2IU73
B2IUA1
B2IUI4
B2IUW7
B2IUY3
B2IWE2
B2IWH8
B2IWJ8
B2IX22
B2IY34
B2IY45
B2IYI1
B2IZP5
B2IZV5
B2J0A5
B2J0V5
B2J116
B2J199
B2J1A0
B2J1A3
B2J1D2
B2J1G1
B2J1M7
B2J2G1
B2J2V3
B2J323
B2J384
B2J4A4
B2J5J5
B2J5M3
B2J6C6
B2J6F7
B2J6I0
B2J6K8
B2J6U2
B2J707
B2J7T9
B2J876
B2J9G3
B2J9Q1
B2JA49
B2JCH8
B2JCN4
B2JCP0
B2JCP7
B2JCQ7
B2JCV5
B2JD61
B2JDN2
B2JDV2
B2JDY5
B2JDY9
B2JE33
B2JEF5
B2JEI0
B2JEI3
B2JEQ7
B2JGD1
B2JGK2
B2JGK3
B2JGX6
B2JHD3
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B2JHX9
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B2JI39
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B2JIH3
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B2JIL7
B2JIM3
B2JIQ8
B2JIU1
B2JIV0
B2JIV4
B2JIY1
B2JJF7
B2JJJ7
B2JJY6
B2JK72
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B2JP23
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B2JYN7
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B2JZ75
B2JZK3
B2JZM4
B2JZM5
B2JZM8
B2JZN0
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B2K045
B2K0H0
B2K0H3
B2K0N6
B2K0S7
B2K113
B2K114
B2K116
B2K203
B2K2H4
B2K2H5
B2K2H9
B2K2I0
B2K2Q9
B2K2Y7
B2K312
B2K319
B2K3J0
B2K3K4
B2K3M6
B2K3M9
B2K3W4
B2K500
B2K533
B2K572
B2K577
B2K578
B2K5H0
B2K5K4
B2K5K7
B2K5L5
B2K5X9
B2K658
B2K664
B2K668
B2K6F9
B2K6U1
B2K6Z1
B2K7F7
B2K7F8
B2K7I9
B2K7N2
B2K7Z3
B2K849
B2K883
B2K886
B2K8A4
B2K913
B2K9J9
B2K9P0
B2K9P9
B2K9Q0
B2K9Q4
B2KA12
B2KA34
B2KAQ0
B2KAV3
B2KB05
B2KBB9
B2KBC0
B2KBT7
B2KCB2
B2KCJ9
B2KCM6
B2KCN3
B2KCS8
B2KD56
B2KD62
B2KDR9
B2KDX2
B2KE93
B2KEA9
B2KEN0
B2KEU8
B2KEV5
B2KI79
B2KSJ5
B2KSJ6
B2LMI1
B2LMI2
B2MW49
B2MW51
B2RGP8
B2RH32
B2RH34
B2RH69
B2RHE0
B2RHF5
B2RHN4
B2RHN9
B2RI67
B2RI92
B2RI95
B2RIF9
B2RIG7
B2RIV3
B2RIW6
B2RIZ3
B2RJ15
B2RJD6
B2RJG1
B2RJH1
B2RJI6
B2RJX5
B2RJY1
B2RK42
B2RK53
B2RKS4
B2RKW6
B2RL44
B2RL45
B2RL67
B2RLA0
B2RLI5
B2RLM4
B2RLV1
B2RMB4
B2RMD0
B2RQC6
B2RX14
B2RZT0
B2RZW1
B2RZW9
B2S074
B2S075
B2S076
B2S091
B2S092
B2S0F0
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B2S0U2
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B2S145
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B2S239
B2S2A7
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B2S2N1
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B2S3J9
B2S3M6
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B2S3R2
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B2S469
B2S475
B2S4C2
B2S4C3
B2S4L0
B2S4M2
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B2S4S6
B2S4T7
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B2S501
B2S561
B2S5B0
B2S5B8
B2S5I0
B2S5I1
B2S5M8
B2S5S6
B2S5T1
B2S5U8
B2S5Z0
B2S5Z7
B2S655
B2S686
B2S687
B2S6L5
B2S701
B2S7B5
B2S7D1
B2S7K6
B2S7N1
B2S7N5
B2S7U2
B2S7X3
B2S8A9
B2S8D8
B2S8G4
B2S8J9
B2S980
B2S983
B2S984
B2S985
B2S9B8
B2S9G0
B2S9H8
B2S9W9
B2SAC9
B2SAD1
B2SB72
B2SBN5
B2SC28
B2SC51
B2SCY7
B2SCY8
B2SCY9
B2SDD4
B2SDH2
B2SDI9
B2SDK3
B2SDK7
B2SDQ4
B2SDZ1
B2SE01
B2SE44
B2SEF6
B2SES8
B2SEW9
B2SEZ5
B2SF43
B2SF88
B2SFB5
B2SFD6
B2SFD7
B2SFE1
B2SFH9
B2SFK0
B2SFM9
B2SFN3
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B2SFS8
B2SFW7
B2SG03
B2SG23
B2SG31
B2SG51
B2SGK4
B2SGL8
B2SGM9
B2SGS3
B2SH34
B2SH99
B2SHB2
B2SHN5
B2SHR3
B2SI03
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B2SII2
B2SIL3
B2SJL9
B2SJZ7
B2SKN4
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B2SKN9
B2SKP3
B2SL02
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B2SLG1
B2SLL1
B2SNG3
B2SPF0
B2SPG9
B2SPP5
B2SQQ1
B2SQQ2
B2SQT4
B2SR05
B2SRI5
B2SRQ4
B2SS19
B2SS22
B2SSC6
B2STC6
B2STK7
B2SUA8
B2SUA9
B2SUC1
B2SUD0
B2SUL9
B2SV97
B2SVJ9
B2SWH2
B2SWK7
B2SWV4
B2SX42
B2SXG0
B2SXG6
B2SXH3
B2SXI3
B2SXN5
B2SXS0
B2SXS9
B2SXT3
B2SXV7
B2SXY6
B2SY63
B2SYU8
B2SZ59
B2SZ60
B2SZ63
B2SZF8
B2SZG2
B2SZN0
B2T068
B2T172
B2T1A6
B2T1P7
B2T2A6
B2T2E3
B2T2Z5
B2T3X2
B2T3X3
B2T5G8
B2T5H8
B2T5I8
B2T6B2
B2T6B5
B2T6I7
B2T6J1
B2T6M3
B2T6U5
B2T6V1
B2T725
B2T758
B2T759
B2TAY9
B2TDV9
B2THC5
B2THN0
B2THR8
B2TI01
B2TI07
B2TIB7
B2TIF1
B2TIF4
B2TIF5
B2TIF6
B2TIG8
B2TIG9
B2TIK4
B2TIT5
B2TIU0
B2TIX3
B2TJ05
B2TJ12
B2TJ47
B2TJ61
B2TJM0
B2TJY9
B2TK10
B2TKE1
B2TKI3
B2TL11
B2TMZ9
B2TN05
B2TND7
B2TNF7
B2TP76
B2TQ13
B2TQ14
B2TQ23
B2TQ95
B2TR25
B2TR90
B2TS13
B2TS55
B2TTB3
B2TTH7
B2TTU8
B2TTV4
B2TTV6
B2TTV7
B2TTX9
B2TU13
B2TU51
B2TU77
B2TU80
B2TUE4
B2TUG1
B2TUI5
B2TUN1
B2TUP5
B2TVE9
B2TVX7
B2TW50
B2TWH3
B2TWH4
B2TWH8
B2TWI0
B2TWI1
B2TX02
B2TXL2
B2TXS3
B2TXT2
B2TXT9
B2TXU0
B2TXU3
B2TY46
B2TY84
B2TYF5
B2TYF6
B2TYF9
B2TYG1
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B2TZH9
B2TZI0
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B2TZI5
B2TZR6
B2TZR8
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B2U049
B2U0G9
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B2U0W2
B2U1F7
B2U1F8
B2U1G0
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B2U245
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B2U2D7
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B2U309
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B2U392
B2U397
B2U3C0
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B2U4G2
B2U4M7
B2U4S2
B2U4X7
B2U565
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B2U6V1
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B2U7E0
B2U7R6
B2U846
B2U8D3
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B2U8U9
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B2UBD1
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B2UD22
B2UD27
B2UD47
B2UDK8
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B2UEE3
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B2UEE5
B2UEE6
B2UEE9
B2UEJ3
B2UEN6
B2UER1
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B2UES6
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B2UFT6
B2UGJ4
B2UGJ8
B2UJ29
B2UKN1
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B2UKT9
B2UL23
B2UL92
B2ULR4
B2UN91
B2UNA9
B2UND0
B2UP55
B2UPK2
B2UPN5
B2UPP6
B2UPR9
B2UQA2
B2UQY1
B2UR09
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B2URN8
B2URV1
B2US13
B2US27
B2US28
B2US45
B2US61
B2US70
B2USE8
B2USG0
B2USR1
B2UST7
B2USW5
B2USX2
B2USY3
B2USY5
B2UT29
B2UT54
B2UTI4
B2UTK0
B2UTL0
B2UTQ6
B2UU37
B2UUA6
B2UUB6
B2UUF1
B2UUF7
B2UUG0
B2UUU2
B2UUV2
B2UUV9
B2UUX6
B2UV04
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B2UVG2
B2UVM0
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B2UW10
B2UW74
B2UW87
B2UWW9
B2UX19
B2UX20
B2UX21
B2UX23
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B2UXS0
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B2UY65
B2UY66
B2UY85
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B2UY90
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B2V4A8
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B2V4U3
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B2V900
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B2V9P9
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B2VBD5
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B2VBN3
B2VC55
B2VC71
B2VC92
B2VCC9
B2VCH0
B2VCH1
B2VCX4
B2VD18
B2VD79
B2VDY5
B2VDZ9
B2VE12
B2VE89
B2VE90
B2VE97
B2VEI4
B2VEK0
B2VEL4
B2VEM1
B2VEN3
B2VEZ3
B2VF06
B2VF45
B2VF71
B2VF76
B2VF77
B2VF80
B2VFL2
B2VFL7
B2VFS7
B2VFZ6
B2VG01
B2VG02
B2VG72
B2VG96
B2VG97
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B2VGJ4
B2VGJ9
B2VGN7
B2VGR6
B2VH04
B2VH10
B2VH52
B2VHN3
B2VHS0
B2VHU9
B2VIF6
B2VJ90
B2VJA4
B2VJB6
B2VK01
B2VKT4
B2VL59
B2WAQ3
B2X1Z3
B2X1Z4
B2XWN9
B2XWP0
B2Y1V6
B2Y1V7
B2ZDY2
B3CL69
B3CLF5
B3CLR6
B3CLT1
B3CLT9
B3CLY6
B3CM01
B3CM21
B3CM50
B3CMJ4
B3CMP5
B3CMX3
B3CMZ6
B3CN54
B3CN89
B3CNB0
B3CNF3
B3CNK5
B3CNN4
B3CPJ5
B3CPU1
B3CPU7
B3CQ06
B3CQX9
B3CRX8
B3CRX9
B3CSS5
B3CSS7
B3CST3
B3CST4
B3CST6
B3CT29
B3CTK8
B3CTX1
B3CUJ5
B3CUN6
B3CV32
B3CV53
B3CV54
B3CVG2
B3DL53
B3DP37
B3DPH5
B3DPJ1
B3DPM0
B3DPX0
B3DQ62
B3DQ80
B3DQA1
B3DQA4
B3DQG7
B3DR08
B3DR79
B3DRA9
B3DRD0
B3DRM6
B3DRM7
B3DRT8
B3DRT9
B3DRX3
B3DRX5
B3DRY2
B3DS05
B3DS06
B3DS55
B3DS62
B3DSC7
B3DSF5
B3DSP5
B3DSX9
B3DSY7
B3DTE1
B3DTE2
B3DTK7
B3DTL4
B3DTQ9
B3DU23
B3DU87
B3DV19
B3DVI7
B3DVR2
B3DX01
B3DX68
B3DXK4
B3DXN2
B3DXP7
B3DXQ2
B3DYQ6
B3DYW1
B3DZ86
B3E044
B3E163
B3E164
B3E171
B3E177
B3E1P0
B3E1T9
B3E1X5
B3E280
B3E340
B3E399
B3E3D2
B3E3P0
B3E3R0
B3E414
B3E441
B3E4K8
B3E4R5
B3E4Y5
B3E590
B3E5L0
B3E5M9
B3E5V8
B3E5Z1
B3E5Z6
B3E616
B3E617
B3E618
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Q9X220
Q9X231
Q9X2A1
Q9X2D7
Q9X2E0
Q9X2E6
Q9X2I8
Q9X2N4
Q9X2N6
Q9X3W1
Q9X3W5
Q9X3X5
Q9X4Q2
Q9X4V6
Q9X528
Q9X5F1
Q9X5F2
Q9X5G1
Q9X5M0
Q9X5U0
Q9X5W3
Q9X6J5
Q9X6W6
Q9X6Y1
Q9X6Y2
Q9X706
Q9X713
Q9X781
Q9X798
Q9X7B8
Q9X7B9
Q9X7C0
Q9X7C2
Q9X7C3
Q9X7E5
Q9X7F0
Q9X7K0
Q9X7Q6
Q9X7W2
Q9X839
Q9X844
Q9X895
Q9X8I0
Q9X8I6
Q9X8I9
Q9X8L6
Q9X8R7
Q9X913
Q9X928
Q9X980
Q9X9U0
Q9XA06
Q9XB61
Q9XBG6
Q9XC07
Q9XC20
Q9XC89
Q9XCL6
Q9XD09
Q9XD73
Q9XDB4
Q9XDH5
Q9XDH6
Q9XDM3
Q9XES0
Q9XFS9
Q9XG98
Q9XG99
Q9XGA0
Q9XGA1
Q9XI60
Q9XIA9
Q9XJ32
Q9XPS7
Q9XPS8
Q9XPS9
Q9XQN8
Q9XU84
Q9XVK5
Q9Y105
Q9Y227
Q9Y253
Q9Y285
Q9Y2D2
Q9Y2P5
Q9Y2X8
Q9Y2Z4
Q9Y385
Q9Y3A3
Q9Y3I0
Q9Y5B8
Q9Y5K3
Q9Y5P6
Q9Y6K5
Q9Y6K8
Q9Y725
Q9Y753
Q9Y765
Q9Y767
Q9Y7B5
Q9Y7K8
Q9Y7T3
Q9Y7U9
Q9Y7Y4
Q9Y7Y8
Q9Y818
Q9Y872
Q9Y8T2
Q9Y924
Q9Y933
Q9Y9B0
Q9Y9D8
Q9Y9E6
Q9Y9G0
Q9Y9H1
Q9Y9I0
Q9Y9I3
Q9Y9I6
Q9Y9U7
Q9Y9X3
Q9YA64
Q9YAG3
Q9YAI1
Q9YAT3
Q9YAU2
Q9YAW0
Q9YAZ0
Q9YB04
Q9YB30
Q9YB39
Q9YB47
Q9YB53
Q9YBA5
Q9YBF8
Q9YBK2
Q9YBK6
Q9YC66
Q9YCR4
Q9YCY3
Q9YD18
Q9YD97
Q9YDJ9
Q9YDW0
Q9YDY1
Q9YEB2
Q9YEF5
Q9YEN3
Q9YER8
Q9YES0
Q9YEV3
Q9YEW8
Q9YEZ1
Q9YF67
Q9YFT9
Q9YFY3
Q9YG32
Q9YGB4
Q9YID8
Q9YJU5
Q9YJW3
Q9YKD6
Q9YLG5
Q9YLJ1
Q9YLR1
Q9YLS4
Q9YMV2
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Q9YPD5
Q9YPV8
Q9YQ08
Q9YRB3
Q9YRV3
Q9YTU2
Q9YUS2
Q9YUS3
Q9YYS0
Q9YZR5
Q9Z1Q9
Q9Z255
Q9Z286
Q9Z2F2
Q9Z3Q0
Q9Z3R3
Q9Z441
Q9Z448
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Q9Z472
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Q9Z6S5
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Q9Z6X5
Q9Z6Y8
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Q9Z714
Q9Z734
Q9Z736
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Q9Z7A4
Q9Z7D1
Q9Z7E8
Q9Z7E9
Q9Z7N8
Q9Z7P1
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Q9Z7S8
Q9Z7T5
Q9Z7U6
Q9Z7W0
Q9Z7X5
Q9Z7Y3
Q9Z7Y6
Q9Z7Y7
Q9Z7Z3
Q9Z805
Q9Z851
Q9Z8H0
Q9Z8I2
Q9Z8J8
Q9Z8K0
Q9Z8K2
Q9Z8U9
Q9Z913
Q9Z930
Q9Z959
Q9Z972
Q9Z987
Q9Z999
Q9Z9A0
Q9Z9C2
Q9Z9H0
Q9Z9H6
Q9Z9M1
Q9Z9M2
Q9ZA56
Q9ZA98
Q9ZAE1
Q9ZAE7
Q9ZBL0
Q9ZBL1
Q9ZBL2
Q9ZBL5
Q9ZBR1
Q9ZBR6
Q9ZBS2
Q9ZBX1
Q9ZCA4
Q9ZCB0
Q9ZCB1
Q9ZCG5
Q9ZCJ9
Q9ZCN6
Q9ZCP0
Q9ZCS9
Q9ZCT5
Q9ZCT8
Q9ZCU4
Q9ZCW5
Q9ZCX4
Q9ZCZ4
Q9ZD37
Q9ZD43
Q9ZD55
Q9ZD76
Q9ZD90
Q9ZDA7
Q9ZDA8
Q9ZDB1
Q9ZDB3
Q9ZDB4
Q9ZDB5
Q9ZDD2
Q9ZDE7
Q9ZDF0
Q9ZDF8
Q9ZDK3
Q9ZDL9
Q9ZE17
Q9ZE20
Q9ZE62
Q9ZE81
Q9ZE91
Q9ZEA3
Q9ZEE1
Q9ZEE3
Q9ZEJ7
Q9ZEP7
Q9ZF44
Q9ZFA3
Q9ZFA8
Q9ZFL0
Q9ZFN4
Q9ZGE2
Q9ZGM0
Q9ZGM1
Q9ZHD7
Q9ZHE0
Q9ZHE1
Q9ZHE2
Q9ZHE3
Q9ZHE4
Q9ZHE5
Q9ZHE6
Q9ZHE7
Q9ZHF6
Q9ZHG4
Q9ZIM6
Q9ZIM7
Q9ZJ63
Q9ZJD9
Q9ZJE4
Q9ZJE9
Q9ZJF9
Q9ZJH3
Q9ZJJ1
Q9ZJJ7
Q9ZJN2
Q9ZJP8
Q9ZJT5
Q9ZJU7
Q9ZJX0
Q9ZJX4
Q9ZJY5
Q9ZK05
Q9ZK07
Q9ZK11
Q9ZK23
Q9ZK27
Q9ZK37
Q9ZK61
Q9ZKC3
Q9ZKF8
Q9ZKF9
Q9ZKG4
Q9ZKG9
Q9ZKM9
Q9ZKP1
Q9ZKW6
Q9ZKY3
Q9ZKZ0
Q9ZKZ9
Q9ZL00
Q9ZL01
Q9ZL42
Q9ZL45
Q9ZL69
Q9ZL74
Q9ZL75
Q9ZLA1
Q9ZLB5
Q9ZLF6
Q9ZLF9
Q9ZLJ1
Q9ZLL0
Q9ZLL5
Q9ZLL9
Q9ZLQ9
Q9ZLX4
Q9ZLZ7
Q9ZM19
Q9ZM35
Q9ZMB0
Q9ZMB9
Q9ZMJ6
Q9ZMK4
Q9ZML6
Q9ZML7
Q9ZMN4
Q9ZMN5
Q9ZMP8
Q9ZMV3
Q9ZN52
Q9ZNW0
Q9ZPI1
Q9ZPV8
Q9ZRA3
Q9ZS34
Q9ZTS1
Q9ZU32
Q9ZU49
Q9ZU75
Q9ZU77
Q9ZU95
Q9ZUA0
Q9ZUH4
Q9ZUX7
Q9ZV56
Q9ZVI9
Q9ZVX1
Q9ZVY5
Q9ZW95
Q9ZWQ7

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  11220510212D          

 31 32  0  0  1  0            999 V2000
   -0.3062   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5517    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 30 29  1  6  0  0  0
 30  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12  5  1  0  0  0  0
 30 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <ChEBI ID>
CHEBI:33270

> <ChEBI Name>
alpha-tocotrienol

> <Star>
3

> <Definition>
A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from <ital>Elaeis guineensis</ital>.

> <Secondary ChEBI ID>
CHEBI:35062

> <InChIKey>
RZFHLOLGZPDCHJ-XZXLULOTSA-N

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <InChI>
InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

> <Formulae>
C29H44O2

> <Charge>
0

> <Mass>
424.65846

> <IUPAC Names>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol

> <Synonyms>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
(2R,3'E,7'E)-alpha-Tocotrienol
(R)-alpha-tocotrienol
D-alpha-Tocotrienol
alpha-tocotrienol
delta-alpha-Tocotrienol
zeta1-tocopherol

> <Beilstein Registry Numbers>
45723
5484296

> <CAS Registry Numbers>
1721-51-3

> <IntEnz Database Links>
EC 2.1.1.95

> <LIPID MAPS instance Database Links>
LMPR02020054

> <Patent Database Links>
EP2362875
US2005065099
US2005124687
US2007238886
US2010105930
WO2005051294
WO2007136428
WO2010051277

> <PubChem Database Links>
11533847

> <Rhea Database Links>
RHEA:38095

> <PubMed Citation Links>
12739983
16771695
16923160
20823491
22013739
22252050
24013375

> <UniProt Database Links>
Q6ZIK0
Q9ZSK1

> <Last Modified>
23 Oct 2015

$$$$

  Marvin  02061211112D          

 25 28  0  0  1  0            999 V2000
   12.0031   -7.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2886   -7.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7176   -7.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886   -6.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0031   -5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7176   -6.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5742   -5.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -6.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742   -7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -5.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7176   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2166   -6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7016   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -6.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7175   -5.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4320   -5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4320   -5.0277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4320   -6.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2166   -4.7728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4716   -3.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -7.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453   -7.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -8.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  2  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  6  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 16  6  1  0  0  0  0
  6 15  1  1  0  0  0
  8  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 10 11  1  0  0  0  0
 17 11  1  0  0  0  0
 16 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  2  0  0  0  0
  4 19  1  1  0  0  0
 17 20  1  1  0  0  0
  1 25  1  1  0  0  0
M  END
> <ChEBI ID>
CHEBI:34477

> <ChEBI Name>
6beta-hydroxytestosterone

> <Star>
3

> <Definition>
A 17<stereo>beta</stereo>-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6<stereo>beta</stereo>-position.

> <Secondary ChEBI ID>
CHEBI:63819

> <SMILES>
[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]

> <InChI>
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

> <InChIKey>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

> <Formulae>
C19H28O3

> <Charge>
0

> <Mass>
304.42380

> <IUPAC Names>
6beta,17beta-dihydroxyandrost-4-en-3-one

> <Synonyms>
(6beta,17beta)-6,17-dihydroxyandrost-4-en-3-one
4-androsten-6beta,17beta-diol-3-one
6beta,17beta-Dihydroxyandrost-4-en-3-one
6beta,17beta-dihydroxy-4-androsten-3-one
6beta,17beta-dihydroxyandrost-4-en-3-one
6beta-Hydroxytestosterone

> <CAS Registry Numbers>
62-99-7

> <KEGG COMPOUND Database Links>
C14497

> <LIPID MAPS instance Database Links>
LMST02020054

> <PubChem Database Links>
135610104

> <Reactome Database Links>
R-HSA-211882
R-HSA-211959

> <Rhea Database Links>
RHEA:46296

> <SABIO-RK Database Links>
7146

> <PubMed Citation Links>
10574192
15203039
22822673

> <Last Modified>
22 Jun 2015

$$$$

  Marvin  04250609102D          

 14 13  0  0  1  0            999 V2000
    2.5076    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5076    1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -1.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.2350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -0.2350    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.1775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4937   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    1.0025    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3503    0.1775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    0.1775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  1  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  1  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14  8  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  4   4   1   7  -1  11   1  14  -1
M  END
> <ChEBI ID>
CHEBI:35491

> <ChEBI Name>
L-cystine zwitterion

> <Star>
3

> <SMILES>
[NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O

> <InChIKey>
LEVWYRKDKASIDU-IMJSIDKUSA-N

> <InChI>
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

> <Formulae>
C6H12N2O4S2

> <Charge>
0

> <Mass>
240.30256

> <IUPAC Names>
(2R,2'R)-3,3'-disulfanediylbis(2-ammoniopropanoate)

> <Synonyms>
(2R,2'R)-3,3'-dithiobis(2-ammoniopropanoate)
L-cystine

> <Beilstein Registry Numbers>
1888247

> <Gmelin Registry Numbers>
51008

> <IntEnz Database Links>
EC 1.8.1.6
EC 4.4.1.1

> <PubChem Database Links>
49742708

> <Rhea Database Links>
RHEA:20597
RHEA:24927

> <UniProt Database Links>
A0RIM4
F4K5T2
O05394
O32975
O34315
O34406
O34852
O34900
O34931
O51111
O83623
O84693
P18757
P31373
P32929
P39456
P42199
P42200
P54596
P55216
P57989
P63517
P63518
P75298
P99177
P9WQ68
P9WQ69
Q07703
Q19QT7
Q46925
Q49420
Q49690
Q55793
Q55DV9
Q57476
Q58DW2
Q59829
Q5HHH0
Q5HQQ0
Q5WDX9
Q60HG7
Q634T9
Q65M31
Q6GB11
Q6GIH2
Q6HDR9
Q730U2
Q818K7
Q81LY8
Q87DJ2
Q8CTA4
Q8NXH0
Q8VCN5
Q93WX6
Q9HXX3
Q9K7A0
Q9KII6
Q9KPQ7
Q9KWR0
Q9PDA6
Q9PLP0
Q9PQ36
Q9X191
Q9XAD5
Q9Z408
Q9Z7L5

> <Last Modified>
20 Nov 2014

$$$$

  Marvin  07140612182D          

 40 43  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    3.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4405    2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    2.0933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5698    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    2.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    2.9183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7418    3.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543    2.5058    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.5668    1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 12 14  1  0  0  0  0
 14  7  1  0  0  0  0
 10  6  1  0  0  0  0
  5 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 21  1  0  0  0  0
 23  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  1  1  0  0  0  0
 29  8  1  0  0  0  0
  6 30  1  0  0  0  0
  8  7  1  0  0  0  0
  4 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
  2  1  1  0  0  0  0
 19  3  1  0  0  0  0
 19  2  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 17  1  6  0  0  0
 15 16  1  1  0  0  0
 29 18  1  6  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 32 26  1  0  0  0  0
 27 34  1  0  0  0  0
 27 28  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  6  0  0  0
 32 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  2  0  0  0  0
 39 40  2  0  0  0  0
M  CHG  1  37  -1
M  END
> <ChEBI ID>
CHEBI:36257

> <ChEBI Name>
taurocholate

> <Star>
3

> <Definition>
An organosulfonate oxoanion that is the conjugate base of taurocholic acid.

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O

> <InChIKey>
WBWWGRHZICKQGZ-HZAMXZRMSA-M

> <InChI>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

> <Formulae>
C26H44NO7S

> <Charge>
-1

> <Mass>
514.69610

> <IUPAC Names>
2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate

> <Synonyms>
taurocholate

> <Beilstein Registry Numbers>
3919947

> <Patent Database Links>
EP1815846
EP1829527
EP1829528
US2005197347
US2007184114
WO2005061493
WO2007103435

> <PubChem Database Links>
14718178

> <Rhea Database Links>
RHEA:47108

> <SABIO-RK Database Links>
10285
10288
10294
10296
10298
12169
12331
2669
3481
8104

> <UniProt Database Links>
O35913
O88397
O88909
O94956
O95342
P46720
P46721
P70502
Q12358
Q8BXB6
Q8K078
Q8R000
Q90YM4
Q90YM5
Q91YY5
Q96BD0
Q96J66
Q99N01
Q9EP96
Q9H227
Q9JHI3
Q9NPD5
Q9QXZ6
Q9UIG8
Q9Y6L6

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  01220712112D          

 32 34  0  0  1  0            999 V2000
    2.8984    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    4.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    3.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    2.5320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1674    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4369    1.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    2.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.4289    0.8447    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3973    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    3.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    5.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 30  1  0  0  0  0
 30  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 29  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 18  1  0  0  0  0
 18 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 27  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 16  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  4  19  -1  23  -1  26  -1  28  -1
M  END
> <ChEBI ID>
CHEBI:37565

> <ChEBI Name>
GTP(4-)

> <Star>
3

> <Definition>
The tetra-anion resulting from the removal of all four protons from the triphosphate group of guanosine 5'-triphosphate.

> <SMILES>
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O

> <InChIKey>
XKMLYUALXHKNFT-UUOKFMHZSA-J

> <InChI>
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1

> <Formulae>
C10H12N5O14P3

> <Charge>
-4

> <Mass>
519.14886

> <IUPAC Names>
guanosine 5'-triphosphate(4-)

> <Synonyms>
GTP
gtp

> <Beilstein Registry Numbers>
5211792

> <CAS Registry Numbers>
86527-72-2

> <Gmelin Registry Numbers>
1264613

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000496
BIOMD0000000497

> <IntEnz Database Links>
EC 2.1.1.32
EC 2.7.1.156
EC 2.7.1.190
EC 2.7.1.81
EC 2.7.2.10
EC 2.7.4.6
EC 2.7.6.5
EC 2.7.7.13
EC 2.7.7.30
EC 2.7.7.34
EC 2.7.7.45
EC 2.7.7.62
EC 2.7.7.65
EC 2.7.7.68
EC 2.7.7.71
EC 2.7.7.77
EC 2.7.7.86
EC 3.5.4.16
EC 3.5.4.25
EC 3.5.4.29
EC 3.5.4.39
EC 3.5.4.n2
EC 3.6.1.17
EC 3.6.1.19
EC 3.6.5.1
EC 3.6.5.2
EC 3.6.5.3
EC 3.6.5.4
EC 3.6.5.5
EC 3.6.5.6
EC 3.6.5.n1
EC 4.1.1.32
EC 4.1.99.18
EC 4.6.1.2
EC 6.2.1.10
EC 6.2.1.4
EC 6.3.2.31
EC 6.3.2.34
EC 6.3.4.4
EC 6.5.1.5

> <PubChem Database Links>
17487247

> <Rhea Database Links>
RHEA:10388
RHEA:10708
RHEA:10968
RHEA:13549
RHEA:13665
RHEA:13969
RHEA:15229
RHEA:15753
RHEA:15765
RHEA:17473
RHEA:18153
RHEA:19049
RHEA:19669
RHEA:22088
RHEA:22120
RHEA:22468
RHEA:22484
RHEA:22712
RHEA:23332
RHEA:23704
RHEA:23748
RHEA:24898
RHEA:25860
RHEA:26377
RHEA:27461
RHEA:27650
RHEA:27686
RHEA:28162
RHEA:29391
RHEA:29863
RHEA:30295
RHEA:30519
RHEA:30523
RHEA:30555
RHEA:30559
RHEA:33055
RHEA:34243
RHEA:35647
RHEA:42064
RHEA:46700
RHEA:46948
RHEA:48872

> <SABIO-RK Database Links>
10075
10227
10320
1050
106
10845
10874
1118
11316
11369
1146
11883
11884
12056
12187
12366
1267
12826
12938
13051
13214
13280
13281
13385
13457
13458
13459
13473
13474
135
13589
13615
13616
138
13915
155
1687
2000
201
203
2052
228
236
259
294
300
301
3183
458
459
54
587
6951
7317
755
762
7749
8153
816
8227
8385
8539
9
9177
9261
9393
9737
9976
9997

> <UniProt Database Links>
A0AAL4
A0AEN2
A0AF47
A0AF49
A0AF50
A0AHA7
A0AHF9
A0AHG0
A0AI83
A0AIB4
A0AIC6
A0AIR3
A0AIS8
A0AIY6
A0AJ07
A0AJB0
A0AJS8
A0AK45
A0AK49
A0ALF8
A0ALM3
A0ALY8
A0ALY9
A0AMD2
A0AYZ1
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B1AJ69
B1AJ71
B1AJA2
B1AJA4
B1AJD1
B1AJF5
B1AJG3
B1AJG4
B1AJI2
B1GYZ9
B1GZ11
B1GZ74
B1GZ80
B1H084
B1H0H8
B1H0I0
B1H0I4
B1H116
B1H120
B1HM47
B1HMZ0
B1HMZ1
B1HMZ8
B1HMZ9
B1HNL6
B1HPK4
B1HPM3
B1HQE4
B1HQT3
B1HQV3
B1HQZ1
B1HR05
B1HTA3
B1HTJ0
B1HVB2
B1HVQ6
B1HZE7
B1HZE8
B1I0X4
B1I1I5
B1I1L2
B1I1M6
B1I462
B1I5V8
B1I6E0
B1I6P8
B1I6S2
B1I766
B1I7J8
B1I8Z9
B1I918
B1I9N0
B1IA80
B1IAC7
B1IAH3
B1IBC9
B1IBH5
B1IBL9
B1IC02
B1ICF4
B1ICF5
B1ICR4
B1ICY6
B1ICY8
B1ID02
B1IE69
B1IFW3
B1IGF6
B1IGF7
B1IGG3
B1IGG6
B1IHP2
B1IHR9
B1II49
B1II65
B1II67
B1IIL4
B1IIN2
B1IL94
B1ILK9
B1ILM7
B1ILY5
B1IN35
B1IPV9
B1IPW0
B1IQ12
B1IQH1
B1IQR8
B1IQU0
B1IQV3
B1IS45
B1IT29
B1IT42
B1ITH7
B1IU47
B1IU61
B1IUR1
B1IUR2
B1IUR4
B1IUS8
B1IVA7
B1IVQ8
B1IVR1
B1IVX4
B1IW48
B1IWC1
B1IWF0
B1IWG2
B1IX32
B1IXI5
B1IYB6
B1J176
B1J2A9
B1J3G0
B1J432
B1J4D8
B1J4E1
B1J615
B1J812
B1J818
B1J819
B1JAE3
B1JAI0
B1JBG6
B1JBP2
B1JBQ9
B1JCW0
B1JDM3
B1JDV4
B1JDW6
B1JDX2
B1JDX3
B1JE13
B1JEN1
B1JF57
B1JFJ3
B1JFN3
B1JFV3
B1JIV5
B1JJH7
B1JJJ4
B1JJJ6
B1JJJ7
B1JK10
B1JKK0
B1JL43
B1JLY0
B1JMI3
B1JMN3
B1JMP8
B1JQ12
B1JQF1
B1JQG1
B1JQJ4
B1JQQ5
B1JR12
B1JR17
B1JR73
B1JR75
B1JRC5
B1JRC8
B1JRQ1
B1JSA4
B1JSF5
B1JSR4
B1JT88
B1JU10
B1JU12
B1JU13
B1JU53
B1JUE9
B1JUY8
B1JVA1
B1JW40
B1JX26
B1JX27
B1JY03
B1JY88
B1JYB1
B1JYK1
B1JYP2
B1K0J5
B1K0M0
B1K0Y2
B1K3S8
B1K5N3
B1KCW3
B1KGH1
B1KI55
B1KIG8
B1KIH9
B1KIK3
B1KL44
B1KLB1
B1KLM0
B1KMH4
B1KMZ1
B1KMZ2
B1KMZ4
B1KNU2
B1KP09
B1KPT7
B1KQ64
B1KRQ3
B1KRR0
B1KSM7
B1KSM8
B1KSN4
B1KSR7
B1KT95
B1KU20
B1KU85
B1KUB2
B1KWK7
B1KWM4
B1KWM6
B1KX53
B1KX71
B1KZM3
B1KZP1
B1KZR3
B1L1S1
B1L270
B1L550
B1L6L2
B1L6R7
B1L726
B1L7Q0
B1L7T1
B1L7Y5
B1L8W7
B1L936
B1L937
B1L939
B1L9N6
B1LA53
B1LAA9
B1LAB2
B1LAX2
B1LBB4
B1LBI4
B1LBK5
B1LBP2
B1LBP3
B1LCN9
B1LEH8
B1LFS0
B1LFT3
B1LGH1
B1LGP4
B1LGX2
B1LH12
B1LHE0
B1LJ40
B1LKQ0
B1LL33
B1LLV2
B1LM72
B1LM74
B1LMP7
B1LNE8
B1LNG6
B1LNT5
B1LNT7
B1LNT8
B1LP79
B1LP82
B1LQ72
B1LQB3
B1LQI4
B1LQJ7
B1LQY7
B1LTQ7
B1LWS3
B1LY44
B1LY45
B1LY48
B1LZY1
B1M0E0
B1M1K0
B1M3X3
B1M3X4
B1M5Q9
B1M697
B1M9D6
B1M9D7
B1MB87
B1MC91
B1MCA4
B1MCB9
B1MD87
B1MDF1
B1MDP6
B1MFZ1
B1MGH7
B1MGH8
B1MGU9
B1MH69
B1MH70
B1MH86
B1MIV1
B1MMY5
B1MTN8
B1MVU1
B1MVU2
B1MW21
B1MXT9
B1MXU5
B1MY04
B1MYB5
B1MYE3
B1MZ64
B1MZH4
B1N002
B1N057
B1NKR1
B1NKR5
B1NKS7
B1NKT1
B1NKT9
B1NKU3
B1V9C5
B1V9R1
B1VA79
B1VAF2
B1VAI9
B1VAM2
B1VAM7
B1VAM8
B1VAN0
B1VDP0
B1VEQ8
B1VER8
B1VET0
B1VET1
B1VF60
B1VG90
B1VGC2
B1VGK6
B1VGL9
B1VHT5
B1VHT9
B1VMC3
B1VNN9
B1VNP0
B1VNY5
B1VSG4
B1VSW8
B1VSW9
B1VTN7
B1VXD8
B1VY28
B1VYN5
B1VYT6
B1W0Y9
B1W203
B1W417
B1W443
B1W444
B1W447
B1W473
B1W5H1
B1W5H2
B1WQY4
B1WSJ0
B1WT49
B1WUP2
B1WV74
B1WWD8
B1X073
B1X074
B1X076
B1X0B0
B1X0G3
B1X0M2
B1X3K4
B1X580
B1X5S1
B1X6E0
B1X6J0
B1X7B1
B1X7B3
B1X7P1
B1X8R2
B1X9T5
B1X9Z3
B1XAX3
B1XAY6
B1XB40
B1XB43
B1XBM8
B1XBY5
B1XBY7
B1XBY8
B1XCS7
B1XD39
B1XDJ0
B1XDK3
B1XDR5
B1XDS8
B1XFI4
B1XGY0
B1XHF9
B1XHI0
B1XI09
B1XI63
B1XIC0
B1XIL5
B1XJG9
B1XJH0
B1XJH2
B1XJM1
B1XK44
B1XKC3
B1XLH8
B1XLR4
B1XMC5
B1XN32
B1XP50
B1XQQ0
B1XS59
B1XSE8
B1XSN1
B1XSP1
B1XSP2
B1XSP8
B1XST2
B1XT35
B1XTL2
B1XTU4
B1XU78
B1XU85
B1XUS0
B1XV89
B1XW99
B1XXJ4
B1XXK9
B1XY67
B1XYX6
B1XZN0
B1Y0F6
B1Y280
B1Y3P1
B1Y3W7
B1Y4K6
B1Y5U2
B1Y7G9
B1Y7H4
B1Y7H5
B1Y7H7
B1Y9L4
B1Y9N2
B1YAW1
B1YC43
B1YCG8
B1YCQ7
B1YCT7
B1YE08
B1YEG7
B1YFM9
B1YG93
B1YGA8
B1YGT7
B1YGU7
B1YGU8
B1YHT1
B1YI75
B1YIA8
B1YJR9
B1YJV8
B1YKS5
B1YLF0
B1YN45
B1YP36
B1YPX6
B1YQJ5
B1YR40
B1YRB8
B1YRC0
B1YRC1
B1YRR0
B1YS73
B1YSU7
B1YT11
B1YU48
B1YUF6
B1YUF7
B1YVJ8
B1YVM2
B1YVX4
B1YWG4
B1Z1G3
B1Z7C0
B1Z8R3
B1Z8R4
B1Z962
B1Z9R0
B1ZBW7
B1ZC10
B1ZDQ8
B1ZEJ7
B1ZFW9
B1ZGG9
B1ZGR8
B1ZGR9
B1ZHN6
B1ZHN7
B1ZHP3
B1ZL15
B1ZLB6
B1ZLK1
B1ZNZ6
B1ZNZ7
B1ZPC2
B1ZPC5
B1ZTR5
B1ZUH7
B1ZVU0
B1ZWP5
B1ZZ37
B2A1E8
B2A242
B2A2K2
B2A397
B2A3H5
B2A3K5
B2A449
B2A470
B2A4C6
B2A4C8
B2A4C9
B2A4D6
B2A4M9
B2A685
B2A6B7
B2A6V4
B2A700
B2AGU6
B2AGY8
B2AHC7
B2AWF0
B2B1M4
B2BMF9
B2BND9
B2DCZ9
B2FIA8
B2FIR3
B2FJS1
B2FK84
B2FLX2
B2FN90
B2FNR1
B2FPX8
B2FQ34
B2FQ36
B2FQ37
B2FQ42
B2FQC4
B2FR00
B2FRW0
B2FTD3
B2FTY5
B2FUM0
B2G550
B2G5T1
B2G5T6
B2G5T7
B2G609
B2G680
B2G6R2
B2G6R5
B2G6R9
B2G6U2
B2G6V6
B2G6W5
B2G718
B2G835
B2G8K6
B2G8Y0
B2GAC2
B2GAC5
B2GAC6
B2GAL0
B2GAT5
B2GBC2
B2GBC5
B2GBD0
B2GBL9
B2GBN7
B2GBR9
B2GC35
B2GCM0
B2GCN4
B2GD51
B2GD55
B2GDX1
B2GEZ1
B2GFU4
B2GGD9
B2GH81
B2GHU9
B2GI02
B2GI03
B2GI04
B2GII3
B2GIJ3
B2GIJ4
B2GIL1
B2GIL2
B2GKR5
B2GKT5
B2GL12
B2GUV7
B2HDV9
B2HFA4
B2HII6
B2HJ53
B2HJN3
B2HKS2
B2HMG1
B2HMX9
B2HNF8
B2HP60
B2HP67
B2HP73
B2HPW4
B2HR69
B2HRU9
B2HSH1
B2HSL2
B2HSL3
B2HSZ3
B2HSZ4
B2HTG6
B2HU54
B2HUQ4
B2HUZ6
B2HV06
B2HVR7
B2HVS4
B2HWM9
B2HWQ2
B2HXC1
B2HZQ0
B2I1Y7
B2I1Y9
B2I1Z0
B2I2A7
B2I2H7
B2I2M7
B2I3F0
B2I3G6
B2I4L2
B2I601
B2I605
B2I6I8
B2I6P5
B2I6V6
B2I726
B2I7R5
B2I7V0
B2I7V8
B2I8S3
B2I935
B2I9L4
B2IA64
B2IA69
B2IA70
B2IAI3
B2IBC4
B2ICM9
B2IDT5
B2IE44
B2IGT1
B2IIJ7
B2IJQ3
B2IK51
B2IK53
B2IK54
B2IK59
B2IKL8
B2IKQ2
B2ILY0
B2IME4
B2IMU7
B2INN1
B2IPC3
B2IQ29
B2IR84
B2IR86
B2IRA0
B2IRW4
B2IS85
B2ISJ9
B2ISL9
B2IT63
B2IUT0
B2IYX1
B2IZD3
B2J0M4
B2J1L2
B2J1L7
B2J1M7
B2J573
B2J5B0
B2J5B1
B2J6U8
B2J8B7
B2J955
B2JA74
B2JA77
B2JCP6
B2JCU2
B2JDC4
B2JE33
B2JF36
B2JF69
B2JF70
B2JFK0
B2JHD7
B2JI34
B2JIC5
B2JIH5
B2JIH6
B2JIH8
B2JIU0
B2JIU7
B2JIX2
B2JJT8
B2JJU4
B2JKT4
B2JP67
B2JYK0
B2JYK5
B2JYT5
B2JZ02
B2JZ33
B2JZ44
B2K045
B2K108
B2K110
B2K111
B2K1Z6
B2K2K4
B2K2P2
B2K2Q5
B2K3I2
B2K419
B2K505
B2K560
B2K5N5
B2K868
B2K8U0
B2K9J9
B2K9P6
B2KA46
B2KA49
B2KAA0
B2KAA2
B2KAW2
B2KAZ5
B2KB94
B2KCQ4
B2KDU6
B2KEN2
B2KIE9
B2RHM9
B2RIG7
B2RIJ1
B2RIV3
B2RIY7
B2RJW0
B2RKK1
B2RKS1
B2RL46
B2RL49
B2RL52
B2RL61
B2RL89
B2RLV5
B2RLZ4
B2RM92
B2RSH2
B2RUJ5
B2RZI7
B2S093
B2S094
B2S0H9
B2S103
B2S1C3
B2S1P9
B2S270
B2S2I4
B2S2I6
B2S2I7
B2S2Q3
B2S3A4
B2S3D3
B2S3E2
B2S3J5
B2S3S8
B2S3Y1
B2S3Z5
B2S5I0
B2S5I1
B2S5T0
B2S5Y5
B2S5Z2
B2S610
B2S630
B2S682
B2S688
B2S689
B2S691
B2S806
B2S9M3
B2SC20
B2SC25
B2SC51
B2SDI9
B2SDY7
B2SDZ6
B2SE78
B2SEA8
B2SEJ6
B2SEW7
B2SF23
B2SF94
B2SFC9
B2SFD2
B2SFD4
B2SFD5
B2SFK1
B2SG30
B2SGG5
B2SJL4
B2SJZ8
B2SKC6
B2SL54
B2SLQ8
B2SLT7
B2SNJ3
B2SNS8
B2SQP7
B2SQP9
B2SQQ0
B2SQZ9
B2SRY0
B2SSM9
B2STC0
B2SUA3
B2SUV8
B2SVK3
B2SX29
B2SXH2
B2SXR9
B2SXS6
B2SXV1
B2SYE3
B2SYV2
B2SZV7
B2T1K6
B2T2A6
B2T381
B2T5J3
B2T600
B2T719
B2T760
B2T761
B2T763
B2THM0
B2THQ9
B2THS2
B2THS4
B2TIG4
B2TIG7
B2TIH2
B2TJ39
B2TJ41
B2TJ55
B2TJY9
B2TK70
B2TMB9
B2TPB6
B2TQS1
B2TRE4
B2TTT7
B2TU13
B2TUS2
B2TVE7
B2TVE9
B2TVL1
B2TVT9
B2TWG9
B2TWH1
B2TWH2
B2TXS3
B2TXT6
B2TXX9
B2TY39
B2TY52
B2TYI0
B2TZD9
B2TZF3
B2TZI0
B2TZQ6
B2U0G9
B2U1X2
B2U1Z4
B2U207
B2U2Q5
B2U2U7
B2U313
B2U795
B2U7M8
B2U7M9
B2U804
B2U8L7
B2U8Z0
B2U956
B2U978
B2U9C0
B2U9V3
B2U9W0
B2UAA3
B2UB07
B2UCV3
B2UEI8
B2UEN7
B2UEN8
B2UES4
B2UF71
B2UGE9
B2ULP4
B2UMV5
B2UPE7
B2UPK5
B2UQ30
B2UQR9
B2UQY3
B2UQY6
B2UQY9
B2US87
B2USD4
B2USI5
B2USN4
B2USZ4
B2UT29
B2UT33
B2UTX1
B2UU76
B2UUV6
B2UUW1
B2UUW2
B2UUW4
B2UUW8
B2UVF4
B2UVJ7
B2UVV4
B2UVY4
B2UW64
B2UW65
B2UX10
B2UY99
B2UYA2
B2UYA7
B2UZI9
B2UZY3
B2V0A8
B2V1S6
B2V2K0
B2V3T7
B2V3Z1
B2V4B2
B2V4B8
B2V4F3
B2V4F5
B2V4G9
B2V5W6
B2V7L6
B2V7M1
B2V7M4
B2V8E1
B2V968
B2V969
B2V9P4
B2VBW5
B2VCE7
B2VCV1
B2VCW8
B2VE09
B2VE93
B2VFX1
B2VFY9
B2VG01
B2VG72
B2VG92
B2VG94
B2VG95
B2VGT5
B2VGV3
B2VH43
B2VI44
B2VII2
B2VK36
B2VK94
B2VXY5
B2W244
B2WBM8
B3CL83
B3CL86
B3CLA3
B3CLK1
B3CMJ7
B3CNH0
B3CNP2
B3CPV1
B3CQ33
B3CR58
B3CRQ1
B3CTE7
B3CV57
B3DNT3
B3DPH5
B3DPS4
B3DPS9
B3DPX3
B3DPX4
B3DQF0
B3DR12
B3DRM9
B3DRT1
B3DRV7
B3DSA9
B3DT29
B3DT30
B3DVG9
B3DXI7
B3DXK2
B3DYQ1
B3E156
B3E159
B3E2D1
B3E421
B3E422
B3E458
B3E5I0
B3E609
B3E677
B3E717
B3E7S4
B3E7S6
B3E7S7
B3E7T2
B3E9R0
B3EAE7
B3EAK5
B3EAP0
B3EAS4
B3EE17
B3EE18
B3EE77
B3EEQ8
B3EER0
B3EER1
B3EFB1
B3EFY1
B3EFY5
B3EGV7
B3EGV8
B3EH93
B3EH94
B3EHE6
B3EK39
B3EL57
B3EL59
B3EL60
B3ELN8
B3EMI3
B3EMI7
B3EMR0
B3EP28
B3EP63
B3EP64
B3EP74
B3EPG6
B3EPG7
B3ER55
B3ES13
B3ESU2
B3ETC6
B3ETF1
B3ETH9
B3ETZ1
B3ETZ2
B3ETZ4
B3ETZ7
B3EU83
B3EUF3
B3EUG6
B3F2X7
B3GNI6
B3GX86
B3GXB1
B3GXC5
B3GXC6
B3GXP9
B3GYS0
B3GYU4
B3GYU6
B3GYU7
B3GZM0
B3GZN0
B3GZX2
B3GZX8
B3H0H9
B3H0P8
B3H0R2
B3H0R7
B3H163
B3H1I1
B3H1V8
B3H2K8
B3H2K9
B3L3C9
B3L781
B3LAJ9
B3LJJ8
B3LP64
B3LPD8
B3LQ11
B3LT39
B3LTF3
B3M011
B3M185
B3M343
B3MK91
B3N6A5
B3NZR4
B3P321
B3P8M3
B3PBP7
B3PBZ8
B3PDM5
B3PDN1
B3PI96
B3PII1
B3PIU9
B3PK26
B3PK29
B3PLG4
B3PLU0
B3PLW7
B3PM28
B3PM75
B3PM96
B3PMC1
B3PME9
B3PMU1
B3PN57
B3PQ08
B3PRZ3
B3PS53
B3PV52
B3PVJ6
B3PW55
B3PW57
B3PW58
B3PWR8
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> <Last Modified>
10 Mar 2014

$$$$

  Marvin  01220714032D          

 29 30  0  0  1  0            999 V2000
    5.2667    2.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2667    2.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    0.8664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6792    0.8664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9812    4.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957    2.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    4.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    5.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    4.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 28  2  0  0  0  0
  7 26  1  1  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 27  2  0  0  0  0
  7  8  1  0  0  0  0
 28 12  1  0  0  0  0
 13 22  1  0  0  0  0
 22 14  1  0  0  0  0
 14 23  1  0  0  0  0
 23 15  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  4  13  -1  17  -1  19  -1  21  -1
M  END
> <ChEBI ID>
CHEBI:37568

> <ChEBI Name>
dTTP(4-)

> <Star>
3

> <InChIKey>
NHVNXKFIZYSCEB-XLPZGREQSA-J

> <SMILES>
Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O

> <InChI>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1

> <Formulae>
C10H13N2O14P3

> <Charge>
-4

> <Mass>
478.13658

> <IUPAC Names>
thymidine 5'-triphosphate(4-)

> <Synonyms>
dTTP

> <Beilstein Registry Numbers>
4628471

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 2.7.4.6
EC 2.7.7.24
EC 2.7.7.32
EC 3.6.1.19
EC 3.6.1.39

> <PubChem Database Links>
17487244

> <Rhea Database Links>
RHEA:15225
RHEA:17165
RHEA:19013
RHEA:27682
RHEA:28534

> <UniProt Database Links>
A0AJY0
A0AM28
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Q5WSU5
Q5WWU9
Q5X119
Q5X5G6
Q5XCM3
Q5XDM2
Q5YPL7
Q5ZJL9
Q5ZRL3
Q5ZVP1
Q601T1
Q603S2
Q606M0
Q60710
Q62JN9
Q63BV5
Q63HH8
Q63V08
Q64PV5
Q65J44
Q65PJ3
Q65V34
Q65VJ8
Q667F9
Q669L8
Q67JB0
Q67JQ1
Q68W53
Q69422
Q6A761
Q6AB62
Q6AFI0
Q6AGT5
Q6AJE2
Q6D683
Q6D8I6
Q6F0E1
Q6F145
Q6F9B5
Q6FER7
Q6FZ91
Q6FZU8
Q6G2S8
Q6G5D6
Q6G9D4
Q6GC06
Q6GGY0
Q6GJI9
Q6GZT8
Q6HJC7
Q6HPY6
Q6INN8
Q6KIL4
Q6KIQ6
Q6LSW5
Q6LUM1
Q6MCA2
Q6MID2
Q6MP28
Q6MUI5
Q6N447
Q6N643
Q6NIF2
Q6REU8
Q6RZD4
Q6YQT0
Q71W79
Q71YE1
Q72A57
Q72I89
Q72NL9
Q738X7
Q73FH8
Q73FS2
Q73VZ2
Q74AX0
Q74IU3
Q74KZ7
Q76RA8
Q76RD8
Q77TG7
Q7M9X1
Q7MLZ6
Q7MNN6
Q7MTB5
Q7N391
Q7N8U4
Q7NAD7
Q7NMT7
Q7NRQ7
Q7NZ95
Q7T6Y8
Q7U437
Q7UID0
Q7UIM1
Q7V3E6
Q7V4G2
Q7VE61
Q7VGF9
Q7VKH4
Q7VMH2
Q7VR23
Q7VUE3
Q7VXD2
Q7W1A9
Q7WA31
Q7WJ63
Q7WP13
Q7WSH2
Q80DS7
Q80HT9
Q81E05
Q81JB5
Q81R23
Q81W11
Q823B7
Q82SW5
Q82WU3
Q830L6
Q834R3
Q83BG2
Q83E35
Q83FM3
Q83HB8
Q83KB9
Q87B89
Q87BT4
Q87N26
Q87SA0
Q87UL4
Q87YH1
Q88CN9
Q88W05
Q88YP6
Q89940
Q89AS4
Q89G35
Q89LM5
Q8A639
Q8CQT7
Q8D2N4
Q8D3A7
Q8D8H5
Q8DER9
Q8DHA4
Q8DQ58
Q8DSU6
Q8DUI4
Q8DYB3
Q8DZ07
Q8E3X8
Q8E4L6
Q8EDX8
Q8EH94
Q8EQG0
Q8EU53
Q8EUV4
Q8EV81
Q8F7Y6
Q8FFM5
Q8FHX4
Q8FIN9
Q8FR47
Q8G0U3
Q8G3T9
Q8G6Z6
Q8JL72
Q8K2D6
Q8K9C3
Q8K9J3
Q8K9W3
Q8KCU7
Q8NS38
Q8NY05
Q8P1D1
Q8P2B1
Q8P3Y6
Q8PCE7
Q8PFG7
Q8PP46
Q8PXI1
Q8QMQ7
Q8QQ21
Q8RDE6
Q8RGP6
Q8SR37
Q8SRG2
Q8THH4
Q8TVL9
Q8UDS3
Q8UFA0
Q8V2K9
Q8VCE6
Q8X8H6
Q8XE00
Q8XYH4
Q8Y0U6
Q8Y3Y6
Q8Y626
Q8YH15
Q8YN62
Q8Z412
Q8Z544
Q8ZHV1
Q8ZMA9
Q8ZNF5
Q91FS1
Q91VC0
Q927E8
Q92AD4
Q92GS5
Q92NQ5
Q92PW7
Q97EV3
Q97R91
Q98KH9
Q98MV4
Q98Q31
Q98RF7
Q9A190
Q9A6H0
Q9AGY6
Q9ANR7
Q9CA40
Q9CBQ0
Q9CBW0
Q9CIG4
Q9CKE9
Q9H773
Q9HZN8
Q9I6F1
Q9JT57
Q9JVE7
Q9JY72
Q9K0D9
Q9K7B5
Q9KGL9
Q9KQI2
Q9L9E6
Q9NPB1
Q9P4T7
Q9PB13
Q9PFS7
Q9PKK5
Q9PL93
Q9PPF3
Q9PRC5
Q9QY93
Q9RAM7
Q9RQJ9
Q9RY40
Q9SJ20
Q9UTI7
Q9UW15
Q9WBI3
Q9X015
Q9X0I3
Q9XC19
Q9XZT6
Q9Y3Z3
Q9Z671
Q9Z6S5
Q9Z8R5
Q9ZAE7
Q9ZCN9
Q9ZJE5
Q9ZLF9

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  01250716382D          

 22 23  0  0  0  0            999 V2000
   -0.6867   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -2.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -1.0799    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5350    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    0.7614    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7725    0.7614    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1849    0.0469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  2  0  0  0  0
 12 16  1  0  0  0  0
 16 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 19  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  3  16   1  20  -1  22  -1
M  END
> <ChEBI ID>
CHEBI:37575

> <ChEBI Name>
thiamine(1+) monophosphate(2-)

> <Star>
3

> <InChIKey>
HZSAJDVWZRBGIF-UHFFFAOYSA-M

> <InChI>
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1

> <SMILES>
Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1

> <Formulae>
C12H16N4O4PS

> <Charge>
-1

> <Mass>
343.31976

> <IUPAC Names>
2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl phosphate

> <Synonyms>
thiamine phosphate

> <Beilstein Registry Numbers>
7232643

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 2.3.1.190
EC 2.5.1.3
EC 2.7.1.89
EC 2.7.4.16

> <PubChem Database Links>
22396085

> <Rhea Database Links>
RHEA:12012
RHEA:15913
RHEA:22328
RHEA:27998
RHEA:47844
RHEA:47848
RHEA:47948

> <UniProt Database Links>
A0AFC5
A0JYP1
A0LTK3
A0PRY2
A0Q2A0
A0QLT6
A0QQK7
A0R981
A1AA00
A1AIG4
A1BGM7
A1KB60
A1KFN6
A1T2Z5
A1TYG6
A1UAB4
A1W068
A1WYL4
A2BSJ5
A2CB21
A2RKJ7
A3CS45
A3PTW9
A4F727
A4FX32
A4IN28
A4SEP8
A4T2R5
A4TS25
A4VQX9
A4W0K4
A4W5B6
A4XBL2
A4XG66
A4XYV5
A5D4K4
A5FJJ1
A5GMH7
A5HYZ3
A5IUN7
A5TZE0
A5UA71
A5UGT0
A5ULP4
A5UUL3
A5VKA1
A5W9G9
A5WDP0
A6GWR9
A6L645
A6M1W6
A6QIT5
A6SUR1
A6TGQ0
A6TMN5
A6U3H7
A6UPE6
A6V0D3
A6VG83
A6VPG9
A6W6A2
A7FNH7
A7FPT0
A7GAL0
A7GKR4
A7IA09
A7IGG9
A7MJ80
A7N7S3
A7NRF7
A7X4S8
A7ZA58
A7ZKL0
A7ZUK8
A7ZZ64
A8A793
A8AKT0
A8FIR6
A8FMD4
A8G8F3
A8IGE6
A8M4E6
A8M9N4
A8MK92
A9A3T2
A9AAG9
A9AZD9
A9MHD7
A9N0K5
A9N5J7
A9VRN4
A9WDL8
B0KJV8
B0SE83
B0SMR9
B0SUK3
B1HX34
B1IEG6
B1IUF9
B1IUQ4
B1J1Y7
B1KV12
B1LI38
B1MX63
B1XA16
B2G7Q4
B2GBV5
B2HPZ9
B2J6F7
B2TQ13
B2TWI0
B2USY5
B2UY65
B3ED41
B3GX82
B3QNM2
B3W783
B4EYU2
B4T0Z5
B4T340
B4TCT2
B4TFI3
B4TQK3
B4TTH8
B4U6B2
B5BAG8
B5BJR2
B5ERP0
B5F1H6
B5F8E6
B5FK99
B5FQK8
B5QXC8
B5QYE8
B5RB94
B5RFJ1
B5Y6I1
B5YA97
B5YVX5
B5Z089
B6I5K4
B6INN5
B7GKQ8
B7H7H5
B7HT70
B7JBI2
B7JN72
B7MJ93
B7MTN6
B7NAY4
B7UPC2
B7V9E0
B8DET0
B8E358
B8FUD4
B8GLE3
B8I3J4
B8ZU95
B9J2L5
B9MN52
C0Q785
C0QR82
C1DCM3
C1DMY6
C1EVE6
C1FSC1
C1KZ34
C3K2K2
C3L061
C3L627
C3PBW1
C4XIJ2
C4ZS46
O05514
O25514
O26949
O27447
O28205
O29525
O31617
O32583
O34294
O48881
O58878
O59497
O66833
O67378
O67883
P0AGG0
P0AGG1
P30137
P39594
P40386
P41835
P55881
P57532
P57930
P61410
P61411
P61412
P61413
P61422
P66917
P66918
P66919
P66920
P66921
P71350
P72965
P75948
P86833
P9WG70
P9WG71
P9WG74
P9WG75
Q02SE4
Q02YS6
Q03CB2
Q03GM4
Q03NS1
Q0AFV0
Q0AZ86
Q0BXD3
Q0I131
Q0IC17
Q0STA1
Q0SY07
Q0T5T0
Q0TA72
Q0TIW8
Q0TQV4
Q0VSP5
Q0W1L8
Q186F8
Q18GX9
Q1BEL9
Q1C1U8
Q1CN71
Q1CT27
Q1D282
Q1GXW1
Q1I4H6
Q1ILG3
Q1IX16
Q1MRJ6
Q1R5V9
Q1RD48
Q21MI9
Q21VL5
Q24XQ0
Q2FF35
Q2FM63
Q2FSV9
Q2FWG3
Q2IM25
Q2KUS6
Q2NB00
Q2QWK9
Q2RGI8
Q2S2A8
Q2Y5Q6
Q2YUL2
Q31U04
Q31ZG3
Q32AG6
Q32EW6
Q38ZM1
Q3AL68
Q3B4B1
Q3IP34
Q3JDH3
Q3K1L6
Q3K6C1
Q3SFU7
Q3YUZ1
Q3Z311
Q466J5
Q478V2
Q47R33
Q48DP2
Q49Z39
Q4FN35
Q4JVZ1
Q4K5I7
Q4L7X3
Q4QNC6
Q4UYA4
Q4ZNA1
Q54757
Q57190
Q57688
Q57H62
Q57QE7
Q5F5C2
Q5HEA8
Q5HMD0
Q5HU23
Q5KZU0
Q5L6R5
Q5LCA7
Q5M731
Q5P6J5
Q5PGS9
Q5PKA7
Q5SKG9
Q5V0G6
Q5WH87
Q5YNP9
Q602R3
Q60337
Q63GK3
Q64TA1
Q65DK0
Q65US7
Q66FP6
Q67T51
Q6DAM1
Q6G7L9
Q6GEY4
Q6HP17
Q6KZH9
Q723Y9
Q72KL8
Q7M9N9
Q7N964
Q7NNK8
Q7P1R3
Q7U5U1
Q7UPP0
Q7UQH1
Q7V0I3
Q7V8I3
Q7VAV5
Q7VEI9
Q7W049
Q7W3U2
Q7WF72
Q81IG8
Q81Z95
Q824E9
Q82AF9
Q82UQ7
Q830K5
Q83LH9
Q83PB9
Q87AX6
Q87JW8
Q87VY6
Q88DP1
Q890C0
Q893R0
Q8AA13
Q8CNK2
Q8DHK2
Q8DQK4
Q8E092
Q8E5W9
Q8ESZ3
Q8F0S9
Q8FB78
Q8FIN3
Q8FP55
Q8FTH8
Q8G7X1
Q8K9A5
Q8KD79
Q8NQH1
Q8NQV0
Q8NVH5
Q8P5R7
Q8PH45
Q8PS49
Q8R806
Q8RI59
Q8TMD6
Q8TXQ3
Q8U192
Q8UAS8
Q8X6Y0
Q8X8G6
Q8XE87
Q8XKQ8
Q8YA44
Q8YX72
Q8Z325
Q8Z7I7
Q8ZAQ1
Q8ZQ07
Q92EW5
Q97BE8
Q97LQ9
Q97RS5
Q9A8J2
Q9CG48
Q9HIQ4
Q9HNP1
Q9HX40
Q9JWI2
Q9JXF7
Q9KCY8
Q9L9I8
Q9PGC4
Q9PNL3
Q9RGS5
Q9RYX9
Q9S2V2
Q9UZQ5
Q9V1N8
Q9WZP7
Q9ZBL5
Q9ZL01

> <Last Modified>
27 Jun 2014

$$$$

  Marvin  10160717492D          

 15 15  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  2  2  0  0  0  0
  7  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  2  5  1  0  0  0  0
  5 11  1  0  0  0  0
  1  6  1  0  0  0  0
  6  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:37946

> <ChEBI Name>
dopamine 3-O-sulfate

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:34728
CHEBI:32705

> <InChIKey>
NZKRYJGNYPYXJZ-UHFFFAOYSA-N

> <SMILES>
NCCc1ccc(O)c(OS(O)(=O)=O)c1

> <InChI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <Formulae>
C8H11NO5S

> <Charge>
0

> <Mass>
233.24268

> <Synonyms>
4-(2-Aminoethyl)-1,2-Benzenediol 2-(hydrogen sulphate)
Dopamine 3-sulfate
[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <Beilstein Registry Numbers>
2738155

> <PubChem Database Links>
26744210

> <Reactome Database Links>
R-HSA-159358

> <PubMed Citation Links>
17548063
4055948

> <Last Modified>
26 Feb 2016

$$$$

  Marvin  02160719352D          

 12 12  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  0  0  0  0
  3  1  1  0  0  0  0
  9  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  2  1  1  0  0  0
  3  4  1  6  0  0  0
  5 11  1  1  0  0  0
  6  7  1  0  0  0  0
 10  8  1  6  0  0  0
 11 12  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:4167

> <ChEBI Name>
D-glucopyranose

> <Star>
3

> <Definition>
A glucopyranose having <stereo>D</stereo>-configuration.

> <InChIKey>
WQZGKKKJIJFFOK-GASJEMHNSA-N

> <InChI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1

> <SMILES>
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O

> <Formulae>
C6H12O6

> <Charge>
0

> <Mass>
180.15588

> <IUPAC Names>
D-glucopyranose

> <Synonyms>
(+)-Glucose
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Anhydrous dextrose
CPC hydrate
Cerelose
Cerelose 2001
Clearsweet 95
Clintose L
Corn sugar
D(+)-Glucose
D-Glc
D-Glcp
D-Glucose
D-glucose
Dextropur
Dextrose
Dextrosol
Glc-OH
Glucodin
Glucolin
Glucose
Goldsugar
Grape sugar
Meritose
Roferose ST
Staleydex 111
Staleydex 95M
Tabfine 097(HS)
Vadex
glucose

> <Beilstein Registry Numbers>
1281604

> <CAS Registry Numbers>
2280-44-6

> <Gmelin Registry Numbers>
83256

> <BioModels Database Links>
BIOMD0000000051
BIOMD0000000172
BIOMD0000000176
BIOMD0000000177
BIOMD0000000211
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000503
BIOMD0000000570
BIOMD0000000571

> <IntEnz Database Links>
EC 1.1.1.118
EC 1.1.1.119
EC 1.1.1.359
EC 1.1.1.360
EC 1.1.1.47
EC 1.1.3.10
EC 1.1.5.2
EC 1.1.5.9
EC 1.1.99.10
EC 1.1.99.28
EC 1.1.99.35
EC 2.3.1.103
EC 2.3.1.143
EC 2.3.1.72
EC 2.3.1.90
EC 2.3.1.91
EC 2.3.1.92
EC 2.4.1.20
EC 2.4.1.22
EC 2.4.1.230
EC 2.4.1.245
EC 2.4.1.279
EC 2.4.1.281
EC 2.4.1.31
EC 2.4.1.64
EC 2.4.1.8
EC 2.4.1.9
EC 2.4.1.99
EC 2.7.1.142
EC 2.7.1.147
EC 2.7.1.199
EC 2.7.1.2
EC 2.7.1.41
EC 2.7.1.42
EC 2.7.1.63
EC 3.1.1.33
EC 3.1.3.10
EC 3.1.3.58
EC 3.1.3.9
EC 3.1.4.48
EC 3.1.6.3
EC 3.2.1.104
EC 3.2.1.105
EC 3.2.1.108
EC 3.2.1.117
EC 3.2.1.118
EC 3.2.1.122
EC 3.2.1.125
EC 3.2.1.126
EC 3.2.1.182
EC 3.2.1.186
EC 3.2.1.188
EC 3.2.1.189
EC 3.2.1.192
EC 3.2.1.194
EC 3.2.1.195
EC 3.2.1.42
EC 3.2.1.45
EC 3.2.1.86
EC 3.2.1.93
EC 4.2.99.22
EC 5.3.1.5

> <KEGG COMPOUND Database Links>
C00031

> <KEGG DRUG Database Links>
D00009

> <PubChem Database Links>
22396026

> <Rhea Database Links>
RHEA:10076
RHEA:10552
RHEA:10772
RHEA:11176
RHEA:11416
RHEA:11460
RHEA:11956
RHEA:12024
RHEA:12252
RHEA:12404
RHEA:12468
RHEA:12625
RHEA:12917
RHEA:13269
RHEA:13857
RHEA:14177
RHEA:14293
RHEA:14405
RHEA:14557
RHEA:15049
RHEA:15745
RHEA:16397
RHEA:16489
RHEA:16617
RHEA:16689
RHEA:17825
RHEA:18485
RHEA:19109
RHEA:19145
RHEA:19493
RHEA:19933
RHEA:20409
RHEA:20421
RHEA:20637
RHEA:20868
RHEA:21116
RHEA:21180
RHEA:21288
RHEA:22036
RHEA:22152
RHEA:22664
RHEA:23008
RHEA:23312
RHEA:23512
RHEA:24540
RHEA:25408
RHEA:28546
RHEA:32523
RHEA:32531
RHEA:33367
RHEA:33975
RHEA:33979
RHEA:34755
RHEA:35579
RHEA:36071
RHEA:36827
RHEA:37895
RHEA:38335
RHEA:38339
RHEA:38343
RHEA:38655
RHEA:38911
RHEA:40771
RHEA:47372
RHEA:47416

> <SABIO-RK Database Links>
10661
10680
10692
10701
10715
10733
10742
10743
1116
1146
11476
11477
11488
11563
11564
11565
11566
11567
11630
11632
11697
11710
1178
1179
11843
12
12174
12360
12361
12362
12363
1265
12772
13182
13184
13192
13193
13194
13266
13297
1363
14
1435
1626
19
2471
2501
2837
3387
3558
3559
3741
46
4761
5395
6476
7002
7125
7127
7239
7242
7782
7816
7817
793
795
796
797
799
800
8153
8535
8536
9023
9175
9512
9618
9724
9855

> <PubMed Citation Links>
1008588
10218738
14454131
15196417
15627241
15987845
16384844
16417449
16736954
16901854
17336832
17439666
17928662
1828739
18502700
19212411
19259987
1931558
19913595
22411374
24023812
24027187
26812026
3094400
3153324
3580023
3666622
6321058
6810706
6936873
7299995
7524207
805737
9140037
9501190
9506998
9545565
9693263
9933021

> <UniProt Database Links>
A0AF79
A0AJ20
A0AL52
A0ALG7
A0AMD1
A0JSP6
A0JWV0
A0JXN9
A0K2X0
A0KAZ7
A0KE56
A0KEM2
A0KMM4
A0KPQ1
A0KQY9
A0KR28
A0KZD8
A0L003
A0L900
A0LE47
A0LEF5
A0LPA9
A0LVY3
A0M665
A0M6J7
A0MES8
A0MLS5
A0PJK1
A0PJZ3
A0PMX1
A0PUT6
A0PVN7
A0PVW7
A0PX78
A0PY73
A0PYC8
A0PZD5
A0Q2R0
A0Q3I7
A0Q595
A0Q596
A0Q5P0
A0Q753
A0QAK7
A0QBN4
A0QLV0
A0QP32
A0QP90
A0QPF9
A0QPU4
A0QQJ4
A0QR29
A0QSK5
A0QSK6
A0QX86
A0R0W9
A0R2E6
A0R3I3
A0R3N9
A0R4M9
A0R5C5
A0R6E0
A0R7G6
A0R9F0
A0RJJ6
A0RK86
A0RK94
A0RLR1
A0RQV2
A1A0H0
A1A1B4
A1A399
A1A4J1
A1A5Z0
A1A7B8
A1A909
A1AAC5
A1AB32
A1AC53
A1ADR4
A1AGW2
A1AH61
A1AHS1
A1AII6
A1AIK3
A1AV42
A1AVB1
A1AXX7
A1BAE6
A1BCG1
A1BFF9
A1BIY8
A1C499
A1C7B5
A1CA51
A1CCN4
A1CE97
A1CFB3
A1CHQ0
A1CIJ6
A1CMH6
A1CNK4
A1CR85
A1CRV0
A1CTI3
A1CU44
A1CUR8
A1CW67
A1CX14
A1CYS1
A1D122
A1D1E6
A1D451
A1D4Q5
A1DAU0
A1DBG6
A1DC16
A1DCV5
A1DFA8
A1DHY9
A1DJQ7
A1DLJ5
A1DMA5
A1DMR8
A1DMX4
A1DNL0
A1DNN8
A1DPG0
A1JHZ3
A1JJG7
A1JLD7
A1JRV9
A1JRX0
A1JS71
A1JSI5
A1JT10
A1JTD9
A1K1Q4
A1K4K7
A1K6F9
A1KF31
A1KH80
A1KI01
A1KPH5
A1KRM5
A1KUL0
A1R317
A1R6L8
A1RLX5
A1RMN7
A1RQC1
A1S413
A1S8E8
A1SBV1
A1SRS5
A1SXA4
A1T100
A1T1K1
A1TDM8
A1TEQ0
A1TFL3
A1TI78
A1TRG1
A1TRG5
A1TVC1
A1U0K2
A1U1P2
A1U7I5
A1U995
A1UM30
A1UQU7
A1URM5
A1V4V8
A1V827
A1V8U3
A1VC53
A1VD34
A1VIB1
A1VJF1
A1VJZ6
A1VL96
A1VYV7
A1W0H2
A1W207
A1WCB1
A1WGT2
A1WSY5
A1WW18
A1XPK1
A1YF08
A1YG85
A2BQ90
A2BR44
A2BTQ6
A2BVS2
A2BWL8
A2BZ61
A2C167
A2C241
A2C5E1
A2CAW5
A2CDR8
A2PYL6
A2PYL7
A2PYL8
A2Q9L0
A2QAI7
A2QBQ3
A2QFV7
A2QLK4
A2QNQ5
A2QPG2
A2QPK4
A2QX52
A2QYR9
A2R989
A2RAL4
A2RAR6
A2RCD9
A2RE65
A2RFS6
A2RGE8
A2RH03
A2RIT6
A2RKA2
A2RMB7
A2RNW8
A2RRU1
A2RUV0
A2S6L0
A2S7Q4
A2SBH6
A2SKF8
A2SL82
A2SMF1
A2T756
A2VE22
A2VE47
A2VE55
A2WPU3
A2WV32
A2WYE9
A2XI04
A2XN66
A2XNT2
A2Y0X2
A2Y8X2
A2Y9M4
A2YGY2
A2YNH4
A2YXS5
A2Z1C8
A2Z3C4
A3AZW5
A3BMZ5
A3C053
A3CM02
A3CM04
A3CM69
A3CP33
A3CPH0
A3CRB1
A3D1F4
A3D289
A3DAS5
A3DBX9
A3DH67
A3DHY7
A3DJE3
A3DK82
A3LWY2
A3M0W5
A3M6R5
A3M840
A3MKI3
A3MNH1
A3MQI7
A3MZ67
A3N1C8
A3N1E1
A3N2V3
A3N3K2
A3N530
A3NAH2
A3NF54
A3NQT1
A3NW90
A3P104
A3PBY3
A3PCW7
A3PFG3
A3PJI8
A3PJX6
A3PNM4
A3PNS6
A3PSV1
A3Q6H9
A3QBW1
A3QJS1
A3RF67
A4FQV7
A4FV54
A4GAI2
A4IFN2
A4IP67
A4IS20
A4IS22
A4ISB8
A4ISS3
A4ITX0
A4IYN2
A4IZ54
A4IZJ9
A4IZK0
A4J4I2
A4J4I4
A4J9S0
A4JA22
A4JIA9
A4JSU5
A4L7N3
A4QCJ4
A4QD83
A4QHQ4
A4QN56
A4SC27
A4SCU9
A4SIE1
A4SQ71
A4STE1
A4STQ4
A4SUS3
A4T163
A4T3S1
A4T6W8
A4T7Q6
A4T8X4
A4TH34
A4TH39
A4TMF1
A4TNQ8
A4TQA7
A4TQU9
A4TQV0
A4TS63
A4TSA7
A4TSI4
A4V8W0
A4VMC4
A4VPM9
A4VS73
A4VTS0
A4VYE0
A4W4N0
A4W566
A4W5D0
A4W5E0
A4W8A9
A4WAB7
A4WBR1
A4WD05
A4WFL2
A4WFL3
A4WG81
A4WGE6
A4WRM1
A4WRM2
A4WTF5
A4WVT8
A4WVY9
A4X388
A4XHL5
A4XIQ4
A4XN50
A4XT90
A4XYC6
A4Y198
A4Y493
A4Y4U6
A4YCI9
A4YGA7
A4YJT4
A4ZYQ5
A5A615
A5A616
A5A618
A5A6I5
A5A6K8
A5ABF5
A5CDS8
A5CPC1
A5CXV2
A5CY45
A5D7L8
A5DRJ2
A5DU46
A5E8G8
A5EV65
A5F3J3
A5F468
A5F7G0
A5FG96
A5FL86
A5FUS8
A5G168
A5G7Y7
A5G9V2
A5GBI7
A5GKI7
A5GLA9
A5GPI1
A5GT38
A5GWP3
A5I705
A5I798
A5I815
A5II62
A5IIN8
A5IKF8
A5IKI1
A5IKL2
A5ILR5
A5IP58
A5IQW4
A5IRJ3
A5ITM2
A5IUX8
A5IW31
A5IWD6
A5IXW3
A5N2Y9
A5N2Z2
A5N450
A5N8A0
A5TYT6
A5U0Y6
A5U1R1
A5U654
A5U8G5
A5U9Q7
A5UBW8
A5UCG6
A5UCZ3
A5UD89
A5UED2
A5UEJ5
A5UHB8
A5UIN7
A5UY26
A5V1D8
A5V9W3
A5VA83
A5VIG4
A5VIL5
A5VNM7
A5VPA1
A5VT19
A5W024
A5W976
A5WBB4
A5WGD0
A6BM07
A6GVK0
A6H8H2
A6KZP0
A6L792
A6L7P7
A6L8C4
A6LG59
A6LJ53
A6LJL4
A6LL84
A6LQ99
A6LTA6
A6LXU8
A6M331
A6M334
A6M3M4
A6Q5D5
A6Q6Q7
A6QAB4
A6QDH3
A6QF68
A6QF98
A6QFH3
A6QFM7
A6QHN3
A6QJ33
A6QK93
A6QKK1
A6QLW2
A6T482
A6T6J6
A6TB47
A6TC33
A6TF48
A6TF49
A6TG45
A6TGB8
A6TGR8
A6TGT4
A6TN07
A6TSC8
A6TVD3
A6TVI5
A6TXE4
A6TXX3
A6TZN9
A6U0C2
A6U2G5
A6U3R9
A6U4Y6
A6U594
A6U5N9
A6UCB5
A6UD89
A6UEE8
A6UEW0
A6V2N1
A6V616
A6V8H8
A6VCI8
A6VF43
A6VL66
A6VLM8
A6VM63
A6VP17
A6VP18
A6VUP1
A6VWH1
A6W2I5
A6W3T9
A6WD69
A6WKC3
A6WKY5
A6WUK1
A6WVU6
A6WX77
A6X4G3
A6XNC6
A6YCJ2
A6YRN9
A6ZQJ2
A6ZQM3
A6ZR27
A6ZT02
A6ZT71
A6ZTT5
A6ZX88
A6ZZ19
A6ZZS7
A7A018
A7A179
A7ERM5
A7FCW1
A7FDG2
A7FDG8
A7FGD3
A7FKN1
A7FNX2
A7FNX3
A7FP68
A7FPF0
A7FPL9
A7FYM5
A7FYW7
A7GIL4
A7GIW9
A7GJN8
A7GKY0
A7GTP4
A7GU98
A7GUA0
A7GUA6
A7GUU5
A7GVP6
A7GWM5
A7H2I7
A7H491
A7H492
A7H6H5
A7H6L1
A7HB82
A7HJT8
A7HN65
A7HNL1
A7HSL1
A7I199
A7IEQ6
A7KAK6
A7KAN4
A7LXS8
A7LXT0
A7LXU3
A7MB74
A7MB78
A7MEE9
A7MGE0
A7MGF4
A7MIZ2
A7MLE5
A7MMW3
A7MNI5
A7MP52
A7MPC2
A7MPD7
A7MQ83
A7MSY9
A7MX59
A7N0X6
A7NAI4
A7NAI5
A7NBA3
A7NDI3
A7NH85
A7NN26
A7SWD3
A7TE38
A7TF84
A7TQK0
A7WXI2
A7WZQ8
A7X0H6
A7X0P5
A7X569
A7X6Y6
A7X7A7
A7YY53
A7Z522
A7Z7K6
A7Z848
A7Z973
A7ZAW0
A7ZBK0
A7ZJE2
A7ZKW9
A7ZLL8
A7ZN22
A7ZPJ8
A7ZSW2
A7ZSW3
A7ZT60
A7ZTB2
A7ZTV2
A7ZUC9
A7ZUN0
A7ZUP3
A7ZVP9
A7ZY23
A7ZZD1
A7ZZY2
A8A1A0
A8A2P2
A8A5N9
A8A5P0
A8A5X9
A8A623
A8A6K4
A8A720
A8A7B3
A8A7C4
A8A888
A8ACP7
A8ADK6
A8AFD4
A8AFT6
A8AJ27
A8AL13
A8AM07
A8ANA6
A8ANB7
A8AQY0
A8AU87
A8AUL5
A8AW75
A8AXW1
A8AYH0
A8AYH2
A8BQB4
A8E5Y3
A8EWV0
A8EXC3
A8EZA9
A8F0G3
A8F1A5
A8F3W8
A8F522
A8F720
A8FE33
A8FED1
A8FG55
A8FGU0
A8FHS4
A8FJF9
A8FMP4
A8FSH2
A8G1X6
A8G3X5
A8G4T6
A8G7I0
A8G7W8
A8GBC1
A8GKD1
A8GKF5
A8GKU7
A8GKU8
A8GLB0
A8GLL0
A8GLZ9
A8GN21
A8GQL7
A8GRN9
A8GUR1
A8GWP0
A8H1G3
A8HAH4
A8I1B9
A8I266
A8J4S9
A8KYU3
A8L175
A8LP53
A8LPC3
A8M2V8
A8M8R2
A8MAG0
A8MKR8
A8MLY0
A8MTJ3
A8R3S7
A8WRG3
A8YTQ6
A8YUC7
A8YUI5
A8YV22
A8YYF6
A8YYS0
A8Z036
A8Z0C1
A8Z0F5
A8Z2L4
A8Z3K5
A8Z5Q4
A8ZSB6
A9AE52
A9AJF1
A9AJR8
A9ARG7
A9BAE3
A9BAW0
A9BG68
A9BGL2
A9BQJ1
A9HE13
A9I734
A9IJ48
A9IMI9
A9IZX9
A9KBS8
A9KFK2
A9KHD9
A9KHK4
A9KIW5
A9KLX8
A9KM56
A9KMA3
A9KQ75
A9KSS1
A9KT32
A9KTJ4
A9KX17
A9L4T5
A9M041
A9M3R4
A9M7X1
A9M9E4
A9M9H3
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B2A469
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B3WE64
B4E581
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B9M2J2
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C0HJE2
C0HJE4
C0M712
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C0RH03
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C0RW22
C0Z6Q2
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C0ZUD4
C1A2N3
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C1ALT2
C1AMK7
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C1C812
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C1FAF1
C1FM55
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C1P5Z8
C1P609
C1P619
C3K249
C3K8E3
C3KDR8
C3KV06
C3L8X8
C3LED2
C3LHC1
C3LN49
C3LRA6
C3LSK0
C3M8Y0
C3MBY4
C3MIS7
C3P0D0
C3PAI8
C3PCX2
C3PFJ1
C3PM94
C4K176
C4K7E1
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C4K911
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C4LCT4
C4LDX1
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C5A083
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C6A0S4
C6A124
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C7NB67
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C8Z6M6
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D0KQM8
D0L658
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D1YUK8
D2HZB0
D2PT98
D2RW30
D2S1F7
D3ZML2
D4AD37
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D4GP29
D4GP41
D4GPW1
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D4GPW3
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D4GU70
D4GU72
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D5EV35
D5EXI2
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D8I5S8
E0TVS5
E1BPQ1
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E1WGG8
E3W9M2
E3W9M3
E4W8Y2
E6ENP7
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E8MF10
E8MF11
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F0QUB3
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F1PTE3
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F4HTM3
F4IAG2
F4JLK2
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F7EQ49
F8DT26
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G1X8P8
G3FNQ9
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G5ECR8
G8BAW7
G8JZS4
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G8JZT0
H6TFZ4
I4DST8
I4DST9
O00091
O00141
O00159
O00186
O00327
O00443
O00834
O00906
O02373
O02606
O02623
O02665
O02812
O04300
O04714
O04719
O04893
O04931
O04932
O04933
O05505
O05506
O05507
O05508
O05509
O05510
O05511
O05512
O05973
O06084
O06486
O06724
O06901
O06974
O06988
O06989
O06993
O06995
O07563
O07564
O07566
O07664
O07881
O08308
O08325
O08326
O08327
O08328
O08333
O08528
O08543
O08586
O08609
O08677
O08730
O08785
O08878
O08911
O12956
O13010
O13287
O13437
O13702
O13967
O13990
O14081
O14137
O14145
O14154
O14255
O14367
O14512
O14559
O14654
O14732
O14810
O14842
O15072
O15294
O15305
O15357
O15488
O15516
O15530
O15820
O16098
O16099
O16580
O16581
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Q9JK42
Q9JKX6
Q9JLA3
Q9JLT2
Q9JMQ1
Q9JSS6
Q9JTW1
Q9JX41
Q9JYX3
Q9K153
Q9K1G0
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Q9K7L8
Q9K843
Q9K993
Q9KB30
Q9KCQ4
Q9KCZ4
Q9KDV2
Q9KDV3
Q9KDX4
Q9KDX6
Q9KGU2
Q9KLP4
Q9KNG4
Q9KNP2
Q9KRB5
Q9KRB6
Q9KUY4
Q9KWU4
Q9KX58
Q9KX67
Q9L0B8
Q9L1K2
Q9L1L8
Q9L385
Q9L558
Q9L7M3
Q9L9E3
Q9L9E5
Q9L9E6
Q9L9E7
Q9L9E8
Q9L9E9
Q9LCY2
Q9LDX3
Q9LF33
Q9LFJ8
Q9LFJ9
Q9LFK0
Q9LFU9
Q9LFW1
Q9LH76
Q9LHJ2
Q9LI00
Q9LIA8
Q9LIB2
Q9LIF9
Q9LIS3
Q9LJA6
Q9LJB4
Q9LJR7
Q9LK23
Q9LK73
Q9LKG7
Q9LKJ3
Q9LKR7
Q9LME8
Q9LMF0
Q9LMF1
Q9LMI0
Q9LML6
Q9LML7
Q9LMX5
Q9LMX8
Q9LNE6
Q9LNI1
Q9LNV3
Q9LPG6
Q9LPS1
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Q9LQ98
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Q9LS16
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Q9LSY6
Q9LSY8
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Q9LTH2
Q9LTH3
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Q9LUE6
Q9LV33
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Q9LVR1
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Q9LXC9
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Q9LYG3
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Q9LZD8
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Q9LZJ1
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Q9LZS3
Q9LZW4
Q9M051
Q9M052
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Q9M0B6
Q9M0D1
Q9M0D2
Q9M0F9
Q9M0P3
Q9M111
Q9M156
Q9M1C9
Q9M1D0
Q9M1D1
Q9M462
Q9M4G4
Q9M4G5
Q9M5A9
Q9M7Q4
Q9M8S8
Q9M8Z7
Q9M9E7
Q9M9P3
Q9M9S6
Q9MA93
Q9MAC8
Q9MAH0
Q9MAQ0
Q9MB73
Q9MYM4
Q9MZ03
Q9MZD9
Q9N1E2
Q9N2G9
Q9NDE7
Q9NFT7
Q9NFT9
Q9NJN7
Q9NJN8
Q9NJP0
Q9NKX1
Q9NPH2
Q9NQB0
Q9NQR9
Q9NRM0
Q9NSA1
Q9NST1
Q9NWU2
Q9NX62
Q9NXC2
Q9NY64
Q9NY91
Q9NYU1
Q9NYU2
Q9NZL9
Q9P0N9
Q9P1Z2
Q9P2N4
Q9P377
Q9P3U6
Q9P6J3
Q9P6J6
Q9P6P9
Q9P7D9
Q9P7K5
Q9P869
Q9P8P3
Q9P931
Q9P999
Q9PA38
Q9PBN4
Q9PEG4
Q9PEG5
Q9PF52
Q9PGR6
Q9PJP3
Q9PK16
Q9PKE6
Q9PKK7
Q9PKK8
Q9PKU9
Q9PKX7
Q9PLC3
Q9PLL6
Q9PMD4
Q9PNA7
Q9PPP3
Q9PQV8
Q9PR69
Q9PRA6
Q9PRQ9
Q9PSW9
Q9PUT6
Q9QYK2
Q9QZR5
Q9R001
Q9R062
Q9R0E0
Q9R0I8
Q9R1E0
Q9R9H8
Q9RBJ2
Q9RCA8
Q9RDY2
Q9RE09
Q9RFM4
Q9RGR9
Q9RMC1
Q9RMP7
Q9RN37
Q9RNH6
Q9RNH7
Q9RP48
Q9RTL8
Q9RTR7
Q9RWN1
Q9RWS1
Q9RYC3
Q9S0Y6
Q9S1H5
Q9S306
Q9S3J9
Q9S3Z4
Q9S5E2
Q9S642
Q9S6S3
Q9S7U0
Q9S7Z2
Q9S9P6
Q9S9U0
Q9SA77
Q9SAC6
Q9SB68
Q9SBJ1
Q9SBL1
Q9SC19
Q9SCP5
Q9SCP6
Q9SCY0
Q9SD76
Q9SDX3
Q9SE50
Q9SEE9
Q9SEK2
Q9SEK3
Q9SEU6
Q9SFG0
Q9SFU6
Q9SGA8
Q9SGC1
Q9SH69
Q9SHG0
Q9SHJ3
Q9SIK1
Q9SJ22
Q9SJ66
Q9SJL0
Q9SJL9
Q9SJM0
Q9SJN0
Q9SJU4
Q9SK82
Q9SKC1
Q9SKC5
Q9SKJ5
Q9SKT0
Q9SL03
Q9SLA0
Q9SLD2
Q9SM59
Q9SM60
Q9SMM0
Q9SMP1
Q9SN58
Q9SNB0
Q9SNB1
Q9SNX2
Q9SPG2
Q9SPP9
Q9SQ76
Q9SR37
Q9SRE4
Q9SRT9
Q9SSV4
Q9STE3
Q9STE6
Q9STP4
Q9STV0
Q9STX5
Q9SU14
Q9SU50
Q9SUV1
Q9SV60
Q9SV61
Q9SVQ1
Q9SVS1
Q9SVV2
Q9SWW6
Q9SX48
Q9SY84
Q9SYK9
Q9SYM4
Q9SYM5
Q9SYP2
Q9SZ63
Q9SZC9
Q9T071
Q9T079
Q9T080
Q9T081
Q9T0A7
Q9T1D6
Q9T1D7
Q9TQY7
Q9TSN6
Q9TSR4
Q9TT92
Q9TT93
Q9U2D9
Q9U720
Q9UB00
Q9UBK2
Q9UER7
Q9UGQ3
Q9UH92
Q9UHI8
Q9UHJ6
Q9UK73
Q9UKK9
Q9UKP4
Q9UKP5
Q9UM21
Q9UNA0
Q9UP79
Q9UQF2
Q9UQQ2
Q9URB4
Q9URU6
Q9URZ0
Q9US55
Q9USH8
Q9USK8
Q9USP3
Q9UT45
Q9UUI7
Q9UUL4
Q9UV63
Q9UVG6
Q9UVS8
Q9UVS9
Q9UXW3
Q9UY53
Q9UYQ3
Q9V298
Q9V2Z6
Q9VCY8
Q9VET0
Q9VFC8
Q9VKX7
Q9VLQ1
Q9VMA2
Q9VUY9
Q9VYF2
Q9VZ64
Q9W0M2
Q9W0P5
Q9W2M2
Q9W3V8
Q9W7R2
Q9WTI7
Q9WTK7
Q9WTL8
Q9WUA3
Q9WUB3
Q9WUI9
Q9WUM7
Q9WUQ1
Q9WV38
Q9WV60
Q9WV69
Q9WV89
Q9WVC6
Q9WVS9
Q9WX61
Q9WX70
Q9WX75
Q9WXI7
Q9WXK7
Q9WXK8
Q9WXK9
Q9WXT2
Q9WY52
Q9WY82
Q9WYA1
Q9WZZ7
Q9X0N8
Q9X0N9
Q9X108
Q9X1A5
Q9X1Z5
Q9X2F4
Q9X2N2
Q9X670
Q9X8R6
Q9XA10
Q9XAB7
Q9XBQ3
Q9XC11
Q9XCW3
Q9XCW4
Q9XDP3
Q9XFH8
Q9XGZ0
Q9XIG1
Q9XIQ4
Q9XIQ5
Q9XIW0
Q9XIW1
Q9XS63
Q9XSC2
Q9XST2
Q9XT10
Q9XT18
Q9XT35
Q9XTA5
Q9XTL9
Q9XZ43
Q9Y261
Q9Y2W3
Q9Y4L1
Q9Y5A9
Q9Y672
Q9Y673
Q9Y704
Q9Y719
Q9Y751
Q9Y761
Q9Y7G2
Q9Y7S9
Q9Y7X5
Q9YE01
Q9Z0W1
Q9Z0Y7
Q9Z186
Q9Z1E4
Q9Z1F2
Q9Z1P8
Q9Z200
Q9Z297
Q9Z2A0
Q9Z2E9
Q9Z2G0
Q9Z2V4
Q9Z2Y2
Q9Z2Z9
Q9Z3R8
Q9Z3S1
Q9Z3S2
Q9Z4N4
Q9Z523
Q9Z6C3
Q9Z6N4
Q9Z6V8
Q9Z755
Q9Z7T7
Q9Z8I3
Q9Z8L2
Q9Z8N1
Q9Z8U5
Q9Z8U6
Q9ZA56
Q9ZA98
Q9ZAE7
Q9ZAE8
Q9ZB09
Q9ZB73
Q9ZDJ5
Q9ZE90
Q9ZEM7
Q9ZEU2
Q9ZFN4
Q9ZH29
Q9ZHD9
Q9ZK41
Q9ZK49
Q9ZKB0
Q9ZKB1
Q9ZKB2
Q9ZML9
Q9ZMQ6
Q9ZP27
Q9ZPR7
Q9ZQ94
Q9ZQ95
Q9ZQ96
Q9ZQ97
Q9ZQ98
Q9ZQ99
Q9ZQG4
Q9ZR12
Q9ZR25
Q9ZR26
Q9ZR27
Q9ZSK5
Q9ZSQ4
Q9ZSU4
Q9ZT64
Q9ZT82
Q9ZU52
Q9ZU72
Q9ZUI3
Q9ZUV0
Q9ZV40
Q9ZV48
Q9ZVJ5
Q9ZVK1
Q9ZVX4
Q9ZVY5
Q9ZWB4
Q9ZWJ3
R4X244
R4X247
R4X4V6
R4X5P0

> <Last Modified>
07 Mar 2016

$$$$



  8  8  0  0  1  0  0  0  0  0  7 V2000
   13.0286   -7.0260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7365   -8.1829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0286   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256   -8.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -7.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774  -10.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788   -8.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  7  1  1  0  0  0
  6  5  1  0  0  0  0
  5  8  1  6  0  0  0
M  ZZC   1 1
M  ZZC   2 2
M  ZZC   3 3
M  ZZC   4 4
M  ZZC   5 5
M  ZZC   6 6
M  END
> <ChEBI ID>
CHEBI:41837

> <ChEBI Name>
(4S,5S)-1,2-dithiane-4,5-diol

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:41830
CHEBI:32883

> <SMILES>
O[C@@H]1CSSC[C@H]1O

> <InChIKey>
YPGMOWHXEQDBBV-QWWZWVQMSA-N

> <InChI>
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1

> <Formulae>
C4H8O2S2

> <Charge>
0

> <Mass>
152.23712

> <Synonyms>
oxidized dithiothreitol

> <DrugBank Database Links>
DB02693

> <PubChem Database Links>
26697205

> <Rhea Database Links>
RHEA:13817
RHEA:21560

> <Last Modified>
01 Sep 2014

$$$$

  Marvin  02050712312D          

 33 36  0  0  1  0            999 V2000
   -2.1733   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1733   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6718   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4565   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.6494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6718    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -1.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -2.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -1.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.8118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0279    0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.4968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.4968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0289    1.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  1  0  0  0
 23 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 17  1  6  0  0  0
  8 20  1  0  0  0  0
  7 20  1  0  0  0  0
 23 20  1  0  0  0  0
 25 23  1  0  0  0  0
  5  7  1  0  0  0  0
  7 16  1  1  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 29 14  1  0  0  0  0
 14 18  1  6  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  6 25  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 19  1  1  0  0  0
 20 21  1  6  0  0  0
 29 22  1  6  0  0  0
 23 24  1  1  0  0  0
 28 26  1  0  0  0  0
 31 26  1  0  0  0  0
 32 31  1  0  0  0  0
 27 32  1  0  0  0  0
 30 32  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:42977

> <ChEBI Name>
25-hydroxycholesterol

> <Star>
3

> <Secondary ChEBI ID>
CHEBI:37616
CHEBI:42972

> <InChIKey>
INBGSXNNRGWLJU-ZHHJOTBYSA-N

> <InChI>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O

> <Formulae>
C27H46O2

> <Charge>
0

> <Mass>
402.65294

> <Synonyms>
(2R,5S,10S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
(beta)-cholest-5-ene-3-25-diol
25-Hydroxy-cholesterol
25-Hydroxycholest-5-en-3-ol
25-hydroxycholesterol
5-Cholestene-3beta-25-diol
Cholest-5-en-3beta-25-diol
Cholest-5-ene-3-b,25-diol
Cholest-5-ene-3-beta,25-diol
Cholest-5-ene-3beta-25-diol

> <IntAct Database Links>
EBI-2368748
EBI-2368926
EBI-9868026

> <IntEnz Database Links>
EC 1.14.13.100
EC 1.14.99.38

> <LIPID MAPS instance Database Links>
LMST01010018

> <Patent Database Links>
EP1277760

> <PubChem Database Links>
26697233

> <Reactome Database Links>
R-HSA-191983
R-HSA-192065
R-HSA-5602885

> <Rhea Database Links>
RHEA:21104
RHEA:24308
RHEA:46132

> <SABIO-RK Database Links>
10504

> <PubMed Citation Links>
17086498
20671299

> <UniProt Database Links>
A8WGT1
O75881
O88630
O95992
P16258
P22059
P35398
P51448
P51449
P51450
Q1LX59
Q3B7Z2
Q4G1G8
Q4QQV7
Q567X1
Q5PRC0
Q5RAP4
Q60991
Q63688
Q9WVK8
Q9Y6A2
Q9Z0F5

> <Last Modified>
23 Oct 2015

$$$$

  Marvin  03141109262D          

 14 13  0  0  0  0            999 V2000
    9.5731   -5.4093    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2875   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0020   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4310   -5.4093    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1454   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5745   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2890   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0035   -4.9969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.7179   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4324   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1469   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8614   -4.9969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  4   1   1   5   1  10   1  14   1
M  END
> <ChEBI ID>
CHEBI:45725

> <ChEBI Name>
spermine(4+)

> <Star>
3

> <Definition>
An ammonium ion obtained by the protonation of all four amino groups of spermine.

> <SMILES>
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]

> <InChI>
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4

> <InChIKey>
PFNFFQXMRSDOHW-UHFFFAOYSA-R

> <Formulae>
C10H30N4

> <Charge>
+4

> <Mass>
206.37200

> <IUPAC Names>
N,N'-bis(3-ammoniopropyl)butane-1,4-diaminium

> <Synonyms>
SPERMINE (FULLY PROTONATED FORM)
spermine
spermine (fully protonated)

> <IntEnz Database Links>
EC 1.5.3.13
EC 1.5.3.14
EC 1.5.3.16
EC 1.5.3.17
EC 2.3.1.57
EC 2.5.1.22

> <PDBeChem Database Links>
SPK

> <PubChem Database Links>
121269911

> <Rhea Database Links>
RHEA:19973
RHEA:25804
RHEA:25824
RHEA:33099
RHEA:42880

> <UniProt Database Links>
A1JJM7
A1RUV2
A1U6K2
A1WYT0
A2X8M8
A3DDC1
A4G0Y9
A4IMR9
A4TPU3
A4W6M5
A4WIJ1
A4XJ25
A5D2A7
A5GIW2
A5I788
A5IJD2
A5N8H9
A6LKI7
A6M1P1
A6Q574
A6T4R5
A6TS03
A6UQM8
A6UUL6
A6UZF5
A6VCN1
A6VHH1
A7FM34
A7FYV9
A7GIV2
A7GTM8
A7HMP1
A7MBE0
A7MGP2
A7Z7I7
A7ZHK9
A7ZW69
A8ALG9
A8GJ07
A8MLM7
A9A978
A9BCR1
A9MPN4
A9MZR1
A9R1H5
A9VJP4
B0K199
B0K9L2
B0RN02
B0TI92
B0U6Z8
B1IFK1
B1IQM0
B1JK46
B1L242
B1L8F1
B1LGS1
B1XC95
B1YCN7
B1YK97
B2FKK7
B2IAF0
B2K4I1
B2SL06
B2TML8
B2U2W9
B2V2S2
B2V7P6
B2VD29
B4SLE4
B4SU90
B4TJD1
B4TXL6
B4U6K3
B5BL96
B5EL74
B5F814
B5FIB3
B5R2R4
B5RHA4
B5Y1R2
B5YI28
B5YZF5
B6YV04
B7GGU7
B7ICX1
B7J3Q3
B7LFY7
B7LVY2
B7M161
B7MBA3
B7MNY2
B7N7Z0
B7NI80
B7UIG8
B7V1I5
B7V612
B8D7B2
B8D907
B8G177
B9E1Y4
B9KXN0
B9MLX4
C0Q5M6
C0QRY8
C0Z4Q5
C0ZGF5
C1DHY4
C1FM32
C3KUX9
C3MQJ5
C3MW73
C3N6B5
C3NES3
C3NGX1
C4K3X2
C4KHT0
C4L466
C4ZRL3
C5A3H2
C5D646
C6DC59
D4AEP7
O08966
O15245
O28663
O34426
O46504
O57711
O64411
O66615
O77504
P08723
P0A7F6
P0A7F7
P0A7F8
P0C0A0
P15501
P19801
P21182
P21340
P21673
P34039
P36633
P39909
P48026
P49431
P50264
P52788
P53283
P57304
P78061
P79888
P97355
Q01612
Q02FP9
Q02TB2
Q04NB1
Q04WJ1
Q06451
Q07824
Q0A6F1
Q0AZ53
Q0SVK9
Q0T880
Q0TLL4
Q0TTQ9
Q0VMX9
Q12256
Q12447
Q12455
Q1C3U6
Q1CLX2
Q1QZ38
Q1RG71
Q24PX9
Q28999
Q2NVS2
Q2NYE0
Q2RIZ3
Q2S990
Q326B6
Q32K91
Q3AB53
Q3BYB2
Q3IFT4
Q3JCI4
Q3K5V8
Q3SZA5
Q3T0Q0
Q3Z5P0
Q48NP3
Q4J8J9
Q4UZF5
Q4ZML7
Q57763
Q57T90
Q5GV62
Q5JDS7
Q5KWC6
Q5L051
Q5PDA1
Q5WEH1
Q607L0
Q63089
Q631E1
Q633L5
Q65G98
Q66EH4
Q67SD7
Q6D1W3
Q6KZI1
Q6LWX1
Q6P8J2
Q6QHF9
Q6Z8D0
Q72ZF6
Q75FF4
Q7N893
Q7PCJ8
Q7PCJ9
Q7TSQ8
Q7U4L7
Q7V558
Q7V9U7
Q815E7
Q817G9
Q81L09
Q81X04
Q863T6
Q865R1
Q87DD1
Q889Z9
Q895G3
Q8AXL1
Q8C0L6
Q8CV19
Q8FL39
Q8H191
Q8JZQ5
Q8K9T6
Q8NCN5
Q8PQ44
Q8RA74
Q8T1E3
Q8TZQ6
Q8XMZ0
Q8Z9E3
Q8ZBJ7
Q8ZRS4
Q8ZX33
Q94BN2
Q94FA5
Q94FA6
Q96F10
Q971A0
Q97BP8
Q97FX4
Q99K82
Q9FFL1
Q9FNA2
Q9FUZ1
Q9HIY0
Q9HV35
Q9I5R7
Q9JHW6
Q9JJH7
Q9K859
Q9KDW4
Q9LYT1
Q9NWM0
Q9PD40
Q9SJ52
Q9TRC7
Q9UWY8
Q9UXT3
Q9WZC3
Q9X4I6
Q9XIV8
Q9Y4K0
Q9YED6

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  01220713312D          

 29 30  0  0  1  0            999 V2000
    5.2667    2.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2667    2.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    1.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9812    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    0.8664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6792    0.8664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7188    1.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812    4.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957    2.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    4.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    5.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 28  1  1  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 14 29  2  0  0  0  0
  7  8  1  0  0  0  0
 12 14  1  0  0  0  0
 15 24  1  0  0  0  0
 24 16  1  0  0  0  0
 16 25  1  0  0  0  0
 25 17  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 28 27  1  0  0  0  0
M  CHG  4  15  -1  19  -1  21  -1  23  -1
M  END
> <ChEBI ID>
CHEBI:46398

> <ChEBI Name>
UTP(4-)

> <Star>
3

> <Definition>
Tetraanion of UTP arising from deprotonation of all four OH groups from the triphosphate moiety.

> <Secondary ChEBI ID>
CHEBI:37567
CHEBI:46397

> <InChI>
InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1

> <SMILES>
O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O

> <InChIKey>
PGAVKCOVUIYSFO-XVFCMESISA-J

> <Formulae>
C9H11N2O15P3

> <Charge>
-4

> <Mass>
480.10940

> <Synonyms>
UTP

> <BioModels Database Links>
BIOMD0000000380
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000496
BIOMD0000000497
BIOMD0000000503

> <IntEnz Database Links>
EC 2.7.1.74
EC 2.7.4.6
EC 2.7.7.10
EC 2.7.7.11
EC 2.7.7.23
EC 2.7.7.44
EC 2.7.7.59
EC 2.7.7.83
EC 2.7.7.9
EC 3.6.1.19
EC 6.3.4.2

> <PubChem Database Links>
26697053

> <Rhea Database Links>
RHEA:13509
RHEA:13673
RHEA:14209
RHEA:16325
RHEA:16597
RHEA:18389
RHEA:19889
RHEA:25098
RHEA:26426
RHEA:29395
RHEA:30335
RHEA:34363
RHEA:46036

> <SABIO-RK Database Links>
10066
10320
10872
11389
1146
11476
11630
12942
13346
13383
13458
13917
13936
1582
199
200
201
202
203
22
2919
4389
458
459
53
68
6950
6951
6952
6953
762
7852
8158
8386
8526
8533
86
870
871
8973
9261
932
9400

> <UniProt Database Links>
A0AF03
A0AIB4
A0AK41
A0B7H6
A0B8B0
A0JND9
A0JUP3
A0K7T9
A0K8E1
A0K8N3
A0KB52
A0KGH2
A0KHG5
A0KJ40
A0KQX6
A0KU81
A0KXI2
A0KZ21
A0L2S6
A0L8Q7
A0LJ65
A0LUA5
A0LV52
A0LXJ4
A0LZH1
A0M3I8
A0PPA8
A0PU19
A0PW60
A0PXK8
A0Q0R8
A0Q4H3
A0Q4L3
A0Q4L4
A0Q565
A0QBW9
A0QDG6
A0QH68
A0QJ19
A0QVD9
A0QYQ7
A0R3C7
A0R8C1
A0RLC3
A0RMK4
A0RNZ5
A0RQ89
A0RXT6
A1A1I1
A1A1R9
A1A7L1
A1A7L5
A1AE56
A1AEW8
A1AHR2
A1ALB2
A1APF9
A1AQN4
A1AU17
A1AVT7
A1AXS8
A1AZN6
A1B2U9
A1B8D4
A1B965
A1BHZ3
A1BIX9
A1BJR8
A1JJR3
A1JKR7
A1JP80
A1JP85
A1JTC3
A1K3Y5
A1K6R9
A1K7F8
A1KBP7
A1KHF6
A1KJB5
A1KLE1
A1KMM7
A1KR65
A1KU16
A1KUD5
A1KUX8
A1KWH8
A1R4G1
A1R4W1
A1RHF2
A1RJ60
A1RLM5
A1RQA8
A1RRX6
A1RRZ4
A1RXJ4
A1RYX5
A1S4D6
A1S4P2
A1S552
A1SBT8
A1SJK4
A1SLQ8
A1SMD1
A1SSQ6
A1SYW1
A1SZH6
A1SZU8
A1T784
A1TA81
A1TC25
A1TEF5
A1TLT0
A1TM23
A1TN71
A1TUE2
A1TZ46
A1TZP6
A1U3Q2
A1U7H2
A1UEJ0
A1UH74
A1UL17
A1US76
A1US92
A1USU8
A1V4K4
A1V567
A1V572
A1V5K4
A1V7Z3
A1VAZ5
A1VBY0
A1VDL2
A1VFB1
A1VJM6
A1VLH3
A1VN42
A1VNF0
A1VXA6
A1VY51
A1VZG5
A1W0Q9
A1W3Q7
A1W4R3
A1W573
A1W916
A1WE20
A1WHU4
A1WL89
A1WWZ4
A1WX19
A1WXZ4
A1WZS9
A2BK98
A2BL86
A2BLM0
A2BNH4
A2BQ03
A2BQ92
A2BTS1
A2BU01
A2BVI4
A2BVS4
A2BZ76
A2BZG4
A2C0Y1
A2C5F9
A2C7Q3
A2CDK0
A2CDX8
A2RG31
A2RG45
A2RMV7
A2S299
A2SAU5
A2SB69
A2SB74
A2SD80
A2SH96
A2SHB9
A2SS66
A2SSJ7
A2STK8
A2YGP6
A3CPA3
A3CPC4
A3CQB0
A3CTF1
A3CUB9
A3CWS5
A3D2K7
A3D569
A3D796
A3DAR2
A3DDC2
A3DE57
A3DGR3
A3DIJ8
A3DIP9
A3DMM2
A3DMR9
A3DNY5
A3M207
A3M4Q8
A3M5Y3
A3M658
A3MK78
A3MKU1
A3MKU6
A3ML79
A3MND6
A3MX10
A3MX54
A3MXN2
A3MYK8
A3MZ69
A3MZT5
A3MZV4
A3N4V7
A3NA57
A3NAU6
A3NAV0
A3NQK0
A3NVX4
A3NWM9
A3NWN4
A3PA97
A3PBP6
A3PBY5
A3PFH8
A3PJF6
A3PJY2
A3PLA0
A3PXZ4
A3Q0R1
A3Q5G5
A3QC76
A3QFC8
A3QGA1
A3QJQ7
A4F9J8
A4FKA9
A4FMD5
A4FX98
A4FZB7
A4G4J8
A4G4S3
A4G738
A4G9W6
A4IFD0
A4IJC6
A4IMC5
A4IZM7
A4IZP2
A4IZP3
A4IZU4
A4J0P6
A4J0S4
A4J5Z1
A4JEP3
A4JF73
A4JF78
A4JFY7
A4JIF7
A4QCS3
A4QE10
A4QF30
A4QG90
A4SCI7
A4SP05
A4SQI0
A4SRC2
A4SXE7
A4SYE3
A4T2J0
A4T6M7
A4T9Y6
A4TL89
A4TL94
A4TMU1
A4TPY0
A4TSJ5
A4VJR9
A4VJS3
A4VJT9
A4VNX5
A4VS60
A4VW04
A4VWR1
A4W2B2
A4W313
A4W6R6
A4WD96
A4WDW8
A4WGF8
A4WLE9
A4WLK1
A4WQW2
A4WRL4
A4WU43
A4WUH9
A4XIS1
A4XM00
A4XWS3
A4XWT9
A4XWU3
A4XY36
A4Y185
A4Y545
A4Y7C9
A4Y944
A4YCH6
A4YCQ4
A4YEP4
A4YHL6
A4YKP3
A4YTA2
A4YUF4
A4YVC9
A4YVG4
A5CD80
A5CF69
A5CQS6
A5CVK9
A5CXD7
A5CYA0
A5D5U8
A5D662
A5EIC0
A5EK18
A5EK53
A5ETJ9
A5EV27
A5EW22
A5EXL2
A5F3F7
A5F461
A5F5I4
A5F619
A5F9Z6
A5FHA4
A5FPS8
A5FS65
A5FXW7
A5FY40
A5G0T8
A5G1L2
A5G5T3
A5GDL4
A5GEC1
A5GJF0
A5GPE9
A5GPM2
A5GSA3
A5GT42
A5GWT6
A5I4L0
A5I7S0
A5IB79
A5IC43
A5ICK8
A5ICM0
A5II48
A5IL32
A5ILV3
A5ILX9
A5ISZ7
A5IUS2
A5JTM6
A5N3K4
A5N4I5
A5U161
A5U357
A5U5E1
A5U654
A5U6N8
A5U6S3
A5UBF9
A5UD28
A5UD40
A5UDJ8
A5UE94
A5UHD3
A5UI22
A5UIJ1
A5UIK2
A5UJN0
A5UK92
A5URD5
A5UUV0
A5UXX5
A5V287
A5V3G4
A5V8U1
A5VF26
A5VI16
A5VJC7
A5VN81
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Q8YC48
Q8YES3
Q8YGA4
Q8YHF2
Q8YHH4
Q8YMD4
Q8YQB2
Q8YRP2
Q8YXK5
Q8Z2Q3
Q8Z5I4
Q8Z9A7
Q8Z9S7
Q8ZBN1
Q8ZCT2
Q8ZH64
Q8ZH68
Q8ZKX0
Q8ZSY7
Q8ZTE6
Q8ZTP3
Q8ZWY4
Q90380
Q91YL3
Q91YN5
Q91ZJ5
Q920P5
Q924C3
Q927T4
Q92A79
Q92F69
Q92I97
Q92J71
Q92JI4
Q92PS3
Q92Q53
Q92QA0
Q92QX9
Q937Z1
Q939R0
Q93DW6
Q940S3
Q95223
Q95JP6
Q96559
Q96G91
Q96M32
Q96MA6
Q96YL7
Q96YZ3
Q971S6
Q976A0
Q976E9
Q97AR1
Q97B19
Q97B72
Q97BK5
Q97CR8
Q97E92
Q97F61
Q97I64
Q97R46
Q97R83
Q97S93
Q97WP0
Q97ZE2
Q980Q7
Q980S6
Q984N8
Q98907
Q98C27
Q98LX2
Q98MB7
Q98MF0
Q98PQ3
Q98QZ0
Q99PE3
Q99PE4
Q99RD4
Q99WA4
Q9A163
Q9A5Z3
Q9A705
Q9A7K3
Q9A7M2
Q9AC53
Q9AGY6
Q9BSD7
Q9C5I1
Q9C920
Q9CBZ0
Q9CD44
Q9CE38
Q9CEF8
Q9CI75
Q9CJL5
Q9CJW9
Q9CK29
Q9CM17
Q9CNH1
Q9CQA9
Q9D0D3
Q9D2H2
Q9DBP5
Q9ERK9
Q9F664
Q9H244
Q9H6E5
Q9HJ59
Q9HJH0
Q9HKL4
Q9HKV7
Q9HM27
Q9HNN8
Q9HP32
Q9HT22
Q9HXZ4
Q9I291
Q9JJS7
Q9JTK1
Q9JUC9
Q9JWN3
Q9JYJ8
Q9JZB4
Q9K1P3
Q9K6D7
Q9KA65
Q9KCB9
Q9KGJ6
Q9KNH7
Q9KPC4
Q9KPV0
Q9KPV4
Q9KTX4
Q9KVG7
Q9LKG7
Q9M7P6
Q9M9P3
Q9NQZ7
Q9NRF8
Q9NVV4
Q9NWZ5
Q9PDU1
Q9PE88
Q9PEH0
Q9PG44
Q9PIG7
Q9PJ84
Q9PJP1
Q9PKL0
Q9PN24
Q9PPA2
Q9PPX6
Q9PQK7
Q9QXL7
Q9QXL8
Q9R0Y5
Q9RAE4
Q9RRJ1
Q9RU23
Q9RU81
Q9RW61
Q9S224
Q9SDX3
Q9SG02
Q9UR66
Q9UUY8
Q9UZ13
Q9UZ81
Q9V0P2
Q9V1S2
Q9VUL1
Q9WUR9
Q9WUS0
Q9WV84
Q9WV85
Q9WXP3
Q9WYB1
Q9WZR0
Q9X015
Q9X1F8
Q9X1U0
Q9X1W4
Q9X5E9
Q9X706
Q9XC07
Q9XDM4
Q9Y227
Q9Y3D8
Q9Y5B8
Q9Y5L3
Q9Y6K8
Q9Y9B0
Q9YBJ4
Q9YDY8
Q9YF40
Q9Z5K8
Q9Z7K7
Q9Z7T5
Q9Z8U8
Q9Z9H0
Q9ZDF1
Q9ZE07
Q9ZE91
Q9ZL66
Q9ZLF6
Q9ZM99
Q9ZMN4

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  10180717242D          

  9  8  0  0  0  0            999 V2000
    0.4763   -1.0083    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.1833    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1908    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1833    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   1   6   1   9  -1
M  END
> <ChEBI ID>
CHEBI:46911

> <ChEBI Name>
L-ornithinium(1+)

> <Star>
3

> <Definition>
A polar amino acid zwitterion of <stereo>L</stereo>-ornithine.

> <InChIKey>
AHLPHDHHMVZTML-BYPYZUCNSA-O

> <SMILES>
[NH3+]CCC[C@H]([NH3+])C([O-])=O

> <InChI>
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1

> <Formulae>
C5H13N2O2

> <Charge>
+1

> <Mass>
133.16900

> <IUPAC Names>
(2S)-2,5-diammoniopentanoate
L-ornithinium

> <Synonyms>
L-ornithine
L-ornithine monocation
L-ornithinium(1+)

> <IntEnz Database Links>
EC 1.14.13.195
EC 1.14.13.196
EC 1.5.1.24
EC 2.1.3.3
EC 2.1.4.1
EC 2.1.4.2
EC 2.3.1.127
EC 2.3.1.35
EC 2.6.1.13
EC 2.6.1.68
EC 3.5.1.16
EC 3.5.1.20
EC 3.5.3.1
EC 3.5.3.25
EC 3.6.3.21
EC 4.1.1.17
EC 4.3.1.12
EC 5.1.1.12

> <PubChem Database Links>
26744369

> <Rhea Database Links>
RHEA:11584
RHEA:11940
RHEA:13201
RHEA:13265
RHEA:13877
RHEA:15349
RHEA:15941
RHEA:16929
RHEA:18661
RHEA:19513
RHEA:20569
RHEA:22964
RHEA:23792
RHEA:24368
RHEA:25160
RHEA:28827
RHEA:29883
RHEA:34991
RHEA:36791
RHEA:40931
RHEA:41508
RHEA:41512

> <UniProt Database Links>
A0AKJ7
A0AKJ8
A0AYH4
A0B6F9
A0JV26
A0K9K2
A0K9X6
A0KFV3
A0KFV4
A0KQG4
A0L250
A0L251
A0LE33
A0LE34
A0LEB1
A0LEB2
A0LUB8
A0LUB9
A0LUC1
A0PP77
A0PP79
A0PP80
A0Q1Z1
A0Q1Z2
A0QHA7
A0QHA8
A0QHB0
A0QYS5
A0QYS6
A0QYS8
A0RJM3
A0RJM4
A0RP84
A0RR73
A0RUE9
A1A1W7
A1AG76
A1AID8
A1ATU1
A1ATU4
A1ATU5
A1AVI7
A1AWA3
A1AX52
A1AZB7
A1B3M0
A1B3N7
A1BG29
A1BG31
A1CAP4
A1DF20
A1JI24
A1JTL6
A1K451
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A1K7J9
A1KJ73
A1KJ75
A1KJ76
A1KSP4
A1KUZ7
A1KWJ8
A1R591
A1RPR5
A1RPR6
A1RR78
A1RVH4
A1S264
A1S265
A1SJJ3
A1SJJ4
A1SRI3
A1TAA5
A1TAA6
A1TLB7
A1TNA2
A1TNJ5
A1U324
A1U3U4
A1UH95
A1UH96
A1UQY9
A1UUF5
A1V5V1
A1V7X3
A1VEP9
A1VEQ0
A1VEQ1
A1VL71
A1VRW9
A1VZ24
A1VZR4
A1VZY2
A1W9F9
A1WB09
A1WUZ5
A1WUZ6
A1WVT8
A2BJL6
A2BM26
A2BND8
A2BTT9
A2BTV0
A2BZ94
A2BZB5
A2C5I6
A2C5K9
A2CE29
A2QGS5
A2RDJ1
A2RHL0
A2S7V6
A2SAG6
A2SET3
A2SK99
A2SQ85
A2SQZ4
A3CQQ3
A3CQQ4
A3CTT5
A3CU82
A3DA22
A3DA23
A3DBU0
A3DBU1
A3DL27
A3LWC0
A3M663
A3MLL6
A3MNB7
A3MT36
A3MWJ5
A3N1I1
A3N1W5
A3N4T7
A3NQI1
A3PA59
A3PFJ6
A3PHL6
A3PMB7
A3PNQ9
A3Q0T2
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A4FKC1
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A4G3H2
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A4IRS3
A4J173
A4J174
A4JGV8
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A4QDZ4
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A4R5F6
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A4SHP4
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A4SIM6
A4SWK9
A4SZQ2
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A4T9W6
A4TKI3
A4TQQ1
A4TRH3
A4VGX6
A4VIU7
A4VU03
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A4VXZ4
A4W094
A4W487
A4W488
A4WEY6
A4WG51
A4WG54
A4WJI4
A4WVB9
A4WVX3
A4XKG3
A4XKG4
A4XLM2
A4XNY5
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A4YBT9
A4YI75
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A4Z1S4
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A5CSI8
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A5E8P0
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A5HZ59
A5I524
A5I5A3
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A5IHA2
A5IHA3
A5ILL1
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A5IRD8
A5IRD9
A5N6U2
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A5U316
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A5UMK3
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A6TEJ0
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A6TL10
A6TWW1
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A6UN66
A6UNM1
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A6VJK4
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A7NF38
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A7ZCL8
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A8A768
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A9KTY7
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A9M968
A9MHH3
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A9N0H0
A9N735
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A9SLE5
A9VKE0
A9VKE1
A9W714
A9WJR8
A9WQ88
A9WQ90
A9WQ91
B0BQC2
B0BQQ2
B0CCQ2
B0CEZ5
B0CII7
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B0D316
B0JM14
B0JXI2
B0K4D8
B0K4D9
B0KBW5
B0KBW6
B0KH03
B0KUE7
B0R7V5
B0RHD4
B0RHD5
B0RHD6
B0RS55
B0S9J6
B0SHK4
B0SJR2
B0SR12
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B0TL84
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B0UJ26
B0UTI4
B0UW58
B0V6G5
B0VDE4
B0VMC7
B0Y3W4
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B1I1D1
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B1I815
B1I9W1
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B1X082
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B1XGY3
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B1YB49
B1YJ35
B1YJ36
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B2A8E3
B2B4X6
B2FMD6
B2G653
B2G6Y6
B2G6Y7
B2GE78
B2GKD7
B2HR32
B2HR33
B2I1W9
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B2JP23
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B3DSY7
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B7JS05
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B7JVH4
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B7KW75
B7LA57
B7LA60
B7LCW4
B7LHN6
B7LR40
B7LUN5
B7LUN8
B7M079
B7M711
B7M714
B7M9L3
B7MB92
B7MI93
B7MI96
B7MLQ9
B7MR48
B7MR51
B7N0V6
B7NDF7
B7NFQ7
B7NFR0
B7NGI6
B7NKP0
B7NU40
B7NU43
B7UJ66
B7UNT3
B7UNT6
B7UVV5
B7V5F3
B7VLL4
B8AL33
B8AU84
B8BVB6
B8CNI0
B8CNI1
B8D6V9
B8D6W2
B8D7Q5
B8D8K5
B8D8K8
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B8DH27
B8DH28
B8DHF4
B8DN64
B8DN65
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B9M374
B9M377
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B9MRP4
B9MRP5
B9NAN0
B9SZB6
B9WK98
C0MBK6
C0MD77
C0NE02
C0PF72
C0Q476
C0R1H5
C0RFM4
C0RGD6
C0SCV8
C0Z6S0
C0ZBR4
C1A051
C1A3S5
C1ANT1
C1ANT2
C1ASZ5
C1ASZ6
C1ASZ8
C1CAC7
C1CAZ4
C1CBS9
C1CHE7
C1CU67
C1CXR6
C1CXS0
C1D665
C1D9Q4
C1DJ48
C1DQV2
C1EL61
C1ER02
C1EUX9
C1F4E8
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Q9K4Y8
Q9K4Y9
Q9K4Z2
Q9K4Z3
Q9K4Z4
Q9K4Z7
Q9K575
Q9K5Z2
Q9K820
Q9K821
Q9K8V3
Q9K8V8
Q9KNT5
Q9KNT8
Q9KNT9
Q9KP68
Q9KWR0
Q9L1B1
Q9LAE5
Q9LCS7
Q9LEU8
Q9N1U7
Q9P7L5
Q9P7T0
Q9PEM5
Q9PEM9
Q9PHK7
Q9PNU6
Q9R3D1
Q9RTQ2
Q9RWJ0
Q9RWJ4
Q9RY70
Q9SZX3
Q9UQW9
Q9UX31
Q9UX32
Q9VW26
Q9WY79
Q9X2A1
Q9X2A3
Q9YAE7
Q9YHY9
Q9Z110
Q9Z4S1
Q9Z4S3
Q9Z660
Q9Z6M8
Q9ZB62
Q9ZIX8
Q9ZJ14
Q9ZPF5
Q9ZUR7
Q9ZV05

> <Last Modified>
25 Jun 2014

$$$$

  Marvin  04230816092D          

 12 11  0  0  1  0            999 V2000
   -0.3572    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  6  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  2  8  1  6  0  0  0
  1  3  1  0  0  0  0
  3  5  1  1  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
 11  4  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:47693

> <ChEBI Name>
keto-D-tagatose

> <Star>
3

> <Definition>
The straight-chain <ital>keto</ital> form of <stereo>D</stereo>-tagatose.

> <InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1

> <SMILES>
OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO

> <InChIKey>
BJHIKXHVCXFQLS-PQLUHFTBSA-N

> <Formulae>
C6H12O6

> <Charge>
0

> <Mass>
180.15588

> <IUPAC Names>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
keto-D-tagatose

> <Synonyms>
D-tagatose
keto-D-tagatose

> <Beilstein Registry Numbers>
1724555

> <CAS Registry Numbers>
87-81-0

> <PDBeChem Database Links>
TAG

> <Patent Database Links>
EP1894577
US2002016300
US2004082807
US2004143024
US2005148067
US2005171028
US2006079713
US2006280688
WO2008154221

> <PubChem Database Links>
49693602

> <Rhea Database Links>
RHEA:43048

> <SABIO-RK Database Links>
576
7940

> <UniProt Database Links>
A1ACW1
A1ACW2
A1AG39
A1AG46
A2RD12
A2RGF2
A3CPH5
A3CPH6
A4VV69
A4W1H6
A4WEV0
A4WEV6
A5IUY1
A5IUY2
A5IUY3
A5IUY4
A6QJ36
A6QJ37
A6QJ38
A6QJ39
A6TEF4
A6TEF8
A6U3S2
A6U3S3
A6U3S4
A6U3S5
A7X574
A7X575
A7X578
A7X579
A7ZNR4
A7ZNR5
A7ZS26
A7ZS33
A8A1W0
A8A1W1
A8A4U6
A8A4V3
A8AQ21
A8AQ28
A8YYF9
A8YYG0
A8YYG1
A8Z305
A9MPP7
A9MPQ0
A9N6Z8
A9N702
B1IBZ5
B1IBZ6
B1IBZ7
B1IRH9
B1IRI6
B1IYY4
B1IYY5
B1LFN5
B1LFP2
B1LN92
B1LN93
B1X7I7
B1XGU5
B1XGU9
B2IPT5
B2IPT6
B2IPT7
B2TY92
B2TY93
B4T6B9
B4T6C0
B4TIX9
B4TIY0
B4TWB0
B4TWB1
B4U1F8
B4U1F9
B5BGG5
B5BGG9
B5E4T0
B5E4T1
B5E4T2
B5F6R0
B5FHY5
B5QZS8
B5QZS9
B5REK6
B5REK7
B5XII4
B5YS22
B5YS30
B5YV42
B5YV43
B6HYT6
B6I1K5
B6I1L2
B7L9W7
B7LH67
B7LH72
B7LMU4
B7LMV1
B7M038
B7M045
B7M476
B7M477
B7MB55
B7MB62
B7MEF0
B7MEF1
B7N0S6
B7N362
B7NCC5
B7NCC6
B7NDB8
B7NDC5
B7NKK3
B7NKL0
B7NPN7
B7NPN8
B7UFB2
B7UFB3
B7UJ30
B7UJ37
B8DA86
B8ZQ64
B8ZQ65
B8ZQ66
B9DU93
C0M8Q6
C0M8Q7
C0MDX5
C0MDX6
C0PZ24
C1C7G0
C1C7G1
C1C7G2
C1CEF2
C1CEF3
C1CEF4
C1CKT7
C1CKT8
C1CKT9
C1CRA4
C1CRA5
C1CRA6
C1L056
C4ZR44
C4ZR47
C4ZSH9
C4ZSI0
O50580
P0A009
P0A010
P0A011
P0A0B8
P0A0B9
P0AB74
P0AB75
P0AB76
P0C1R5
P0C1R6
P0C8J6
P0C8J7
P0C8J8
P0C8J9
P0C8K0
P0C8K1
P0DC04
P0DC05
P0DC06
P0DC07
P0DC08
P0DC09
P0DC10
P0DC11
P0DC12
P0DC13
P0DC14
P0DC15
P0DC16
P0DC17
P23391
P23494
P23495
P26421
P26423
P26424
P26425
P26593
P42912
P63703
P63704
P63705
P63706
P65250
P65251
P65252
P65646
P65647
P65698
P65699
P68797
Q04KC1
Q04KC2
Q04KC3
Q0T342
Q0T343
Q0TCW8
Q0TCX5
Q0TFZ6
Q0TFZ7
Q1J4Q3
Q1J9U7
Q1J9U8
Q1JEY9
Q1JJZ6
Q1JJZ7
Q1R6K0
Q1R6K7
Q1R9X7
Q1R9X8
Q2FET7
Q2FET8
Q2FET9
Q2FEU0
Q2G2R0
Q2G2R4
Q2YYJ3
Q2YYJ4
Q2YYJ5
Q2YYJ6
Q323C6
Q32EA9
Q3JZ18
Q3JZ19
Q3JZ20
Q3Z0B4
Q48RC2
Q48RC3
Q48RC4
Q48RV9
Q48RW0
Q4L871
Q4L872
Q4L873
Q4L874
Q57JK8
Q57JK9
Q59787
Q5HE10
Q5HE11
Q5HE12
Q5HE13
Q5HM35
Q5HM36
Q5HM37
Q5HM38
Q5PL82
Q5PL86
Q5X9Y1
Q5X9Y2
Q5X9Y3
Q5X9Y4
Q5XAI1
Q5XAI2
Q5XAI4
Q6G7B9
Q6G7C0
Q6G7C1
Q6G7C2
Q6GEN4
Q6GEN5
Q6GEN6
Q6GEN7
Q723B1
Q7CMS1
Q7CPQ7
Q833U3
Q833U4
Q833W8
Q833W9
Q837X9
Q83JH9
Q83KH7
Q83QY5
Q8CNF5
Q8CRJ2
Q8CRJ3
Q8CRJ4
Q8DPN9
Q8DPP0
Q8DPP1
Q8DPP2
Q8DWE5
Q8DXC0
Q8DXC1
Q8DXC2
Q8DXC3
Q8E344
Q8E345
Q8E346
Q8E347
Q8E4R5
Q8E4R6
Q8E4R7
Q8E4R8
Q8FDB3
Q8FFY7
Q8FFY8
Q8NVC9
Q8NZD8
Q8NZD9
Q8NZV6
Q8NZV7
Q8VS12
Q8VS16
Q8X4R2
Q8X7H4
Q8XAD0
Q8XGZ9
Q8XNK5
Q8XNK6
Q8XNK7
Q8Y9I9
Q8ZLV1
Q92EB7
Q97F01
Q97F02
Q97QL0
Q97QL1
Q97QL2
Q97QL3
Q99Y12
Q99Y13
Q99Y14
Q99YH1
Q99YH2
Q9KIP8
Q9S467

> <Last Modified>
29 Aug 2014

$$$$

  Marvin  09150815542D          

 14 13  0  0  0  0            999 V2000
   -2.8579   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:50622

> <ChEBI Name>
S(8)-aminomethyldihydrolipoamide

> <Star>
3

> <InChIKey>
KALYVIJGKPJBQV-UHFFFAOYSA-N

> <SMILES>
NCSCCC(S)CCCCC(N)=O

> <InChI>
InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)

> <Formulae>
C9H20N2OS2

> <Charge>
0

> <Mass>
236.39998

> <IUPAC Names>
8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide

> <PubChem Database Links>
53801279

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  10060817102D          

 59 59  0  0  0  0            999 V2000
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  -10.3855   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3855   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1000   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8145   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8145   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1000   -0.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3339   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0484   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4773   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0496   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7641   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4786   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4786   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1930   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 55 12  1  0  0  0  0
  8 54  1  0  0  0  0
 50 49  1  0  0  0  0
 45 44  1  0  0  0  0
 40 39  1  0  0  0  0
 35 34  1  0  0  0  0
 30 29  1  0  0  0  0
 25 24  1  0  0  0  0
  2 20  1  0  0  0  0
 13 59  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:50774

> <ChEBI Name>
2-decaprenyl-6-methoxyphenol

> <Star>
3

> <SMILES>
COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O

> <InChI>
InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+

> <InChIKey>
FYLLWSGFAAQKHU-GBBROCKZSA-N

> <Formulae>
C57H88O2

> <Charge>
0

> <Mass>
805.30742

> <IUPAC Names>
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxyphenol

> <Synonyms>
2-methoxy-6-(all-trans-decaprenyl)phenol

> <Beilstein Registry Numbers>
3028575

> <PubChem Database Links>
56353008

> <Reactome Database Links>
R-HSA-2162191
R-HSA-2162195

> <Rhea Database Links>
RHEA:44612

> <Last Modified>
27 Jan 2015

$$$$

  Marvin  10050911202D          

 15 14  0  0  1  0            999 V2000
   11.9299   -4.9635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2160   -5.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436   -5.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -4.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   -4.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436   -6.2016    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6436   -3.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848   -5.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   -4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -6.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575   -6.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436   -2.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575   -4.1393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0710   -4.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436   -7.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  CHG  2   6   1  13  -1
M  END
> <ChEBI ID>
CHEBI:53210

> <ChEBI Name>
O-propanoyl-L-carnitine

> <Star>
3

> <Definition>
An optically active <element>O</element>-acylcarnitine compound having propanoyl as the acyl substituent and (<stereo>R</stereo>)-configuration at the 3-position.

> <Secondary ChEBI ID>
CHEBI:85465

> <SMILES>
CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <InChIKey>
UFAHZIUFPNSHSL-MRVPVSSYSA-N

> <InChI>
InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1

> <Formulae>
C10H19NO4

> <Charge>
0

> <Mass>
217.26220

> <Synonyms>
(3R)-3-(propionyloxy)-4-(trimethylammonio)butanoate
(R)-3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt
O-Propanoylcarnitine
O-propanoyl-(R)-carnitine
O-propanoyl-carnitine
O-propinoyl-L-carnitine

> <Beilstein Registry Numbers>
4137831

> <CAS Registry Numbers>
17298-37-2
20064-19-1

> <LIPID MAPS instance Database Links>
LMFA07070005

> <PubChem Database Links>
85240188

> <Rhea Database Links>
RHEA:44976

> <SABIO-RK Database Links>
10184

> <Last Modified>
17 Apr 2015

$$$$

  Marvin  01141116122D          

 25 28  0  0  1  0            999 V2000
   -4.6647  -23.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647  -24.1484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9561  -24.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561  -22.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434  -23.3233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2423  -24.1484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5306  -24.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154  -24.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327  -22.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8168  -23.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8089  -21.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319  -22.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930  -22.0879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1012  -22.9129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3188  -23.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703  -22.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057  -21.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988  -21.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466  -24.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508  -22.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792  -24.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376  -23.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071  -23.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244  -22.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427  -21.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 14  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  7  8  1  0  0  0  0
 13 18  1  1  0  0  0
  8 10  1  0  0  0  0
  6 19  1  6  0  0  0
  9 10  1  0  0  0  0
  5 20  1  1  0  0  0
  3  6  1  0  0  0  0
  2 21  1  1  0  0  0
  5  4  1  0  0  0  0
  9 22  1  6  0  0  0
  5  6  1  0  0  0  0
 14 23  1  6  0  0  0
 10 24  1  1  0  0  0
  9 12  1  0  0  0  0
 17 25  2  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:541975

> <ChEBI Name>
epiandrosterone

> <Star>
3

> <Definition>
A 3<stereo>beta</stereo>-hydroxy steroid that is (5<stereo>alpha</stereo>)-androstane substituted by a <stereo>beta</stereo>-hydroxy group at position 3 and an oxo group at position 17.

> <Secondary ChEBI ID>
CHEBI:4802

> <InChIKey>
QGXBDMJGAMFCBF-LUJOEAJASA-N

> <InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1

> <SMILES>
[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2

> <Formulae>
C19H30O2

> <Charge>
0

> <Mass>
290.44030

> <IUPAC Names>
3beta-hydroxy-5alpha-androstan-17-one

> <Synonyms>
(1S,2S,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one
3-Epiandrosterone
3b-Androsterone
3b-Hydroxy-17-oxo-5a-androstane
3b-Hydroxy-5a-androstan-17-one
3b-Hydroxy-5a-androstane-17-one
3b-Hydroxyandrostan-17-one
3b-Hydroxyetioallocholan-17-one
3b-OH-5a-Androstane-17-one
3beta-Hydroxyetioallocholan-17-one
3beta-hydroxy-5alpha-androstan-17-one
5a-Androstan-3b-ol-17-one
5a-Androstane-3b-ol-17-one
Epi-Androsterone
Epi-andosterone
Isoandrosterone
d-Epiandrosterone
iso-Androsterone
trans-Androsterone

> <CAS Registry Numbers>
481-29-8

> <LIPID MAPS instance Database Links>
LMST02020023

> <PubChem Database Links>
85730453

> <Rhea Database Links>
RHEA:42188
RHEA:43896

> <SABIO-RK Database Links>
11554
13781

> <PubMed Citation Links>
12039447
12054855
12475725
15650074
15784286
15954157
16040239
17017935
17716701
18307294
6330917
8476769

> <Last Modified>
23 Oct 2015

$$$$

CDK    2/12/10,15:26

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.0980   -6.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -5.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -7.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -6.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -7.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -7.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8437  -10.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009  -10.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5582  -10.8421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2726  -10.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9871  -10.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298   -9.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2726   -9.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298   -8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9587   -8.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443   -7.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8153   -7.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9423   -6.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298   -6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -6.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443   -7.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9588   -6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009   -6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -5.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6259   -6.7170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6629   -9.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -6.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -6.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -6.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -7.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -5.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -6.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7287   -7.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -6.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864  -10.4296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0 
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  3  6  1  6  0  0  0 
  4 32  1  1  0  0  0 
  5  4  1  0  0  0  0 
  5 33  1  6  0  0  0 
 13 10  1  0  0  0  0 
 10  9  1  0  0  0  0 
  9  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 48  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 14  1  0  0  0  0 
 16 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 16 15  2  0  0  0  0 
 16 21  1  0  0  0  0 
 21 19  1  0  0  0  0 
 19 17  1  0  0  0  0 
 17 23  1  0  0  0  0 
 19 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  6  0  0  0 
 23 30  1  0  0  0  0 
 30 24  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
 30 26  2  0  0  0  0 
 30 27  1  0  0  0  0 
 31 28  2  0  0  0  0 
 31 29  1  0  0  0  0 
 32 25  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 34  1  0  0  0  0 
 36 35  1  0  0  0  0 
 36 37  2  0  0  0  0 
 39 38  1  0  0  0  0 
 40 38  1  0  0  0  0 
 41 39  2  0  0  0  0 
 42 39  1  0  0  0  0 
 43 40  2  0  0  0  0 
 44 41  1  0  0  0  0 
 43 41  1  0  0  0  0 
 45 42  2  0  0  0  0 
 46 44  2  0  0  0  0 
 47 44  1  0  0  0  0 
 46 45  1  0  0  0  0 
M  CHG  1  27  -1
M  CHG  1  29  -1
M  CHG  1  34  -1
M  CHG  1  35  -1
M  END
> <ChEBI ID>
CHEBI:57287

> <ChEBI Name>
coenzyme A(4-)

> <Star>
3

> <Definition>
Tetraanion of coenzyme A.

> <SMILES>
CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS

> <InChI>
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1

> <InChIKey>
RGJOEKWQDUBAIZ-IBOSZNHHSA-J

> <Formulae>
C21H32N7O16P3S

> <Charge>
-4

> <Mass>
763.50200

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}

> <Synonyms>
CoA
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-(2-mercaptoethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[[2-[(2-mercaptoethylamino)-oxo-methyl]ethylamino]-oxo-methyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid

> <Beilstein Registry Numbers>
11604429

> <CAS Registry Numbers>
85-61-0

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.1.1.34
EC 1.1.1.88
EC 1.13.11.80
EC 1.2.1.10
EC 1.2.1.17
EC 1.2.1.18
EC 1.2.1.25
EC 1.2.1.27
EC 1.2.1.42
EC 1.2.1.44
EC 1.2.1.50
EC 1.2.1.51
EC 1.2.1.52
EC 1.2.1.57
EC 1.2.1.58
EC 1.2.1.75
EC 1.2.1.76
EC 1.2.1.81
EC 1.2.1.87
EC 1.2.1.n2
EC 1.2.3.6
EC 1.2.7.1
EC 1.2.7.11
EC 1.2.7.3
EC 1.2.7.7
EC 1.2.7.8
EC 1.8.1.10
EC 1.8.1.14
EC 1.8.4.3
EC 2.3.1.1
EC 2.3.1.10
EC 2.3.1.102
EC 2.3.1.104
EC 2.3.1.105
EC 2.3.1.106
EC 2.3.1.107
EC 2.3.1.108
EC 2.3.1.109
EC 2.3.1.11
EC 2.3.1.110
EC 2.3.1.112
EC 2.3.1.113
EC 2.3.1.114
EC 2.3.1.115
EC 2.3.1.116
EC 2.3.1.117
EC 2.3.1.118
EC 2.3.1.119
EC 2.3.1.12
EC 2.3.1.121
EC 2.3.1.123
EC 2.3.1.125
EC 2.3.1.126
EC 2.3.1.127
EC 2.3.1.128
EC 2.3.1.13
EC 2.3.1.130
EC 2.3.1.131
EC 2.3.1.132
EC 2.3.1.133
EC 2.3.1.137
EC 2.3.1.138
EC 2.3.1.139
EC 2.3.1.14
EC 2.3.1.140
EC 2.3.1.144
EC 2.3.1.145
EC 2.3.1.146
EC 2.3.1.148
EC 2.3.1.15
EC 2.3.1.150
EC 2.3.1.151
EC 2.3.1.153
EC 2.3.1.154
EC 2.3.1.155
EC 2.3.1.156
EC 2.3.1.157
EC 2.3.1.159
EC 2.3.1.16
EC 2.3.1.160
EC 2.3.1.161
EC 2.3.1.162
EC 2.3.1.163
EC 2.3.1.164
EC 2.3.1.165
EC 2.3.1.166
EC 2.3.1.167
EC 2.3.1.168
EC 2.3.1.169
EC 2.3.1.17
EC 2.3.1.170
EC 2.3.1.171
EC 2.3.1.172
EC 2.3.1.173
EC 2.3.1.174
EC 2.3.1.175
EC 2.3.1.176
EC 2.3.1.177
EC 2.3.1.178
EC 2.3.1.18
EC 2.3.1.180
EC 2.3.1.182
EC 2.3.1.183
EC 2.3.1.185
EC 2.3.1.186
EC 2.3.1.188
EC 2.3.1.189
EC 2.3.1.19
EC 2.3.1.190
EC 2.3.1.192
EC 2.3.1.193
EC 2.3.1.194
EC 2.3.1.195
EC 2.3.1.196
EC 2.3.1.197
EC 2.3.1.198
EC 2.3.1.199
EC 2.3.1.2
EC 2.3.1.20
EC 2.3.1.201
EC 2.3.1.202
EC 2.3.1.203
EC 2.3.1.205
EC 2.3.1.206
EC 2.3.1.207
EC 2.3.1.208
EC 2.3.1.209
EC 2.3.1.21
EC 2.3.1.210
EC 2.3.1.211
EC 2.3.1.212
EC 2.3.1.214
EC 2.3.1.215
EC 2.3.1.216
EC 2.3.1.217
EC 2.3.1.218
EC 2.3.1.219
EC 2.3.1.22
EC 2.3.1.220
EC 2.3.1.221
EC 2.3.1.222
EC 2.3.1.223
EC 2.3.1.224
EC 2.3.1.225
EC 2.3.1.226
EC 2.3.1.227
EC 2.3.1.228
EC 2.3.1.229
EC 2.3.1.23
EC 2.3.1.230
EC 2.3.1.232
EC 2.3.1.233
EC 2.3.1.235
EC 2.3.1.236
EC 2.3.1.237
EC 2.3.1.239
EC 2.3.1.24
EC 2.3.1.240
EC 2.3.1.244
EC 2.3.1.245
EC 2.3.1.246
EC 2.3.1.248
EC 2.3.1.249
EC 2.3.1.25
EC 2.3.1.250
EC 2.3.1.26
EC 2.3.1.27
EC 2.3.1.28
EC 2.3.1.29
EC 2.3.1.3
EC 2.3.1.30
EC 2.3.1.31
EC 2.3.1.33
EC 2.3.1.34
EC 2.3.1.36
EC 2.3.1.37
EC 2.3.1.38
EC 2.3.1.39
EC 2.3.1.4
EC 2.3.1.42
EC 2.3.1.44
EC 2.3.1.45
EC 2.3.1.46
EC 2.3.1.48
EC 2.3.1.50
EC 2.3.1.51
EC 2.3.1.52
EC 2.3.1.53
EC 2.3.1.54
EC 2.3.1.57
EC 2.3.1.58
EC 2.3.1.59
EC 2.3.1.6
EC 2.3.1.60
EC 2.3.1.61
EC 2.3.1.62
EC 2.3.1.63
EC 2.3.1.64
EC 2.3.1.65
EC 2.3.1.66
EC 2.3.1.67
EC 2.3.1.68
EC 2.3.1.7
EC 2.3.1.71
EC 2.3.1.74
EC 2.3.1.75
EC 2.3.1.76
EC 2.3.1.78
EC 2.3.1.79
EC 2.3.1.8
EC 2.3.1.80
EC 2.3.1.81
EC 2.3.1.82
EC 2.3.1.84
EC 2.3.1.87
EC 2.3.1.88
EC 2.3.1.89
EC 2.3.1.9
EC 2.3.1.93
EC 2.3.1.94
EC 2.3.1.95
EC 2.3.1.97
EC 2.3.1.99
EC 2.3.1.n10
EC 2.3.1.n11
EC 2.3.1.n6
EC 2.3.1.n7
EC 2.3.1.n8
EC 2.3.1.n9
EC 2.3.3.1
EC 2.3.3.10
EC 2.3.3.11
EC 2.3.3.12
EC 2.3.3.13
EC 2.3.3.14
EC 2.3.3.16
EC 2.3.3.2
EC 2.3.3.3
EC 2.3.3.4
EC 2.3.3.5
EC 2.3.3.6
EC 2.3.3.7
EC 2.3.3.8
EC 2.3.3.9
EC 2.7.1.24
EC 2.7.8.7
EC 3.1.2.1
EC 3.1.2.10
EC 3.1.2.11
EC 3.1.2.17
EC 3.1.2.18
EC 3.1.2.19
EC 3.1.2.2
EC 3.1.2.20
EC 3.1.2.23
EC 3.1.2.25
EC 3.1.2.26
EC 3.1.2.27
EC 3.1.2.28
EC 3.1.2.29
EC 3.1.2.3
EC 3.1.2.30
EC 3.1.2.4
EC 3.1.2.5
EC 3.1.2.n1
EC 3.1.2.n2
EC 4.2.1.155
EC 4.4.1.26
EC 6.2.1.1
EC 6.2.1.10
EC 6.2.1.11
EC 6.2.1.12
EC 6.2.1.13
EC 6.2.1.14
EC 6.2.1.15
EC 6.2.1.16
EC 6.2.1.17
EC 6.2.1.18
EC 6.2.1.2
EC 6.2.1.24
EC 6.2.1.25
EC 6.2.1.26
EC 6.2.1.27
EC 6.2.1.28
EC 6.2.1.3
EC 6.2.1.30
EC 6.2.1.31
EC 6.2.1.32
EC 6.2.1.33
EC 6.2.1.36
EC 6.2.1.37
EC 6.2.1.38
EC 6.2.1.4
EC 6.2.1.40
EC 6.2.1.41
EC 6.2.1.42
EC 6.2.1.43
EC 6.2.1.44
EC 6.2.1.5
EC 6.2.1.6
EC 6.2.1.7
EC 6.2.1.8
EC 6.2.1.9
EC 6.2.1.n1
EC 6.2.1.n3

> <PubChem Database Links>
92741143

> <Rhea Database Links>
RHEA:10060
RHEA:10132
RHEA:10188
RHEA:10292
RHEA:10332
RHEA:10344
RHEA:10364
RHEA:10372
RHEA:10408
RHEA:10456
RHEA:10500
RHEA:10584
RHEA:10620
RHEA:10828
RHEA:10868
RHEA:10952
RHEA:10968
RHEA:11116
RHEA:11128
RHEA:11488
RHEA:11516
RHEA:11712
RHEA:11844
RHEA:11936
RHEA:11948
RHEA:12068
RHEA:12080
RHEA:12124
RHEA:12240
RHEA:12360
RHEA:12436
RHEA:12552
RHEA:12597
RHEA:12645
RHEA:12661
RHEA:12665
RHEA:12765
RHEA:12921
RHEA:12929
RHEA:12937
RHEA:12997
RHEA:13085
RHEA:13125
RHEA:13293
RHEA:13297
RHEA:13405
RHEA:13465
RHEA:13701
RHEA:13725
RHEA:13997
RHEA:14001
RHEA:14165
RHEA:14169
RHEA:14233
RHEA:14261
RHEA:14441
RHEA:14457
RHEA:14541
RHEA:14561
RHEA:14617
RHEA:14701
RHEA:14705
RHEA:14761
RHEA:14781
RHEA:14833
RHEA:15021
RHEA:15081
RHEA:15125
RHEA:15185
RHEA:15213
RHEA:15217
RHEA:15277
RHEA:15325
RHEA:15337
RHEA:15421
RHEA:15437
RHEA:15521
RHEA:15525
RHEA:15581
RHEA:15661
RHEA:15673
RHEA:15713
RHEA:15813
RHEA:15989
RHEA:16025
RHEA:16117
RHEA:16245
RHEA:16305
RHEA:16433
RHEA:16449
RHEA:16605
RHEA:16625
RHEA:16645
RHEA:16685
RHEA:16741
RHEA:16781
RHEA:16845
RHEA:16865
RHEA:16901
RHEA:16929
RHEA:17009
RHEA:17017
RHEA:17073
RHEA:17177
RHEA:17229
RHEA:17297
RHEA:17325
RHEA:17345
RHEA:17421
RHEA:17425
RHEA:17557
RHEA:17657
RHEA:17661
RHEA:17693
RHEA:17729
RHEA:17801
RHEA:18161
RHEA:18181
RHEA:18245
RHEA:18293
RHEA:18305
RHEA:18421
RHEA:18461
RHEA:18469
RHEA:18493
RHEA:18557
RHEA:18565
RHEA:18741
RHEA:18821
RHEA:18837
RHEA:18865
RHEA:19045
RHEA:19185
RHEA:19213
RHEA:19269
RHEA:19305
RHEA:19481
RHEA:19521
RHEA:19641
RHEA:19681
RHEA:19685
RHEA:19705
RHEA:19709
RHEA:19713
RHEA:19741
RHEA:19869
RHEA:20085
RHEA:20089
RHEA:20137
RHEA:20277
RHEA:20289
RHEA:20373
RHEA:20497
RHEA:20704
RHEA:20712
RHEA:20720
RHEA:20736
RHEA:20756
RHEA:20804
RHEA:20808
RHEA:20888
RHEA:20892
RHEA:20956
RHEA:21024
RHEA:21028
RHEA:21036
RHEA:21060
RHEA:21136
RHEA:21160
RHEA:21332
RHEA:21348
RHEA:21380
RHEA:21400
RHEA:21472
RHEA:21524
RHEA:21564
RHEA:21600
RHEA:21776
RHEA:21844
RHEA:21912
RHEA:21988
RHEA:21992
RHEA:21996
RHEA:22008
RHEA:22028
RHEA:22120
RHEA:22160
RHEA:22224
RHEA:22292
RHEA:22344
RHEA:22388
RHEA:22500
RHEA:22856
RHEA:22968
RHEA:22972
RHEA:22976
RHEA:22988
RHEA:22992
RHEA:23040
RHEA:23068
RHEA:23116
RHEA:23128
RHEA:23176
RHEA:23220
RHEA:23280
RHEA:23288
RHEA:23308
RHEA:23320
RHEA:23532
RHEA:23572
RHEA:23768
RHEA:23780
RHEA:23860
RHEA:23992
RHEA:24016
RHEA:24292
RHEA:24336
RHEA:24496
RHEA:24516
RHEA:24560
RHEA:24596
RHEA:25070
RHEA:25177
RHEA:25181
RHEA:25217
RHEA:25516
RHEA:25520
RHEA:25601
RHEA:25605
RHEA:26043
RHEA:26172
RHEA:26193
RHEA:26309
RHEA:26446
RHEA:26450
RHEA:26470
RHEA:26534
RHEA:27270
RHEA:27369
RHEA:27786
RHEA:27850
RHEA:28042
RHEA:28046
RHEA:28054
RHEA:28150
RHEA:28250
RHEA:28254
RHEA:28270
RHEA:28514
RHEA:28542
RHEA:28550
RHEA:28763
RHEA:29291
RHEA:29595
RHEA:29843
RHEA:30079
RHEA:30135
RHEA:30139
RHEA:30143
RHEA:30411
RHEA:30543
RHEA:30551
RHEA:30719
RHEA:30751
RHEA:30795
RHEA:30907
RHEA:31047
RHEA:31087
RHEA:31091
RHEA:31111
RHEA:31183
RHEA:31203
RHEA:31251
RHEA:31511
RHEA:32095
RHEA:32135
RHEA:32139
RHEA:32727
RHEA:32947
RHEA:32995
RHEA:33019
RHEA:33099
RHEA:33151
RHEA:33187
RHEA:33191
RHEA:33195
RHEA:33203
RHEA:33223
RHEA:33315
RHEA:33319
RHEA:33323
RHEA:33339
RHEA:33351
RHEA:33355
RHEA:33359
RHEA:33419
RHEA:33479
RHEA:33483
RHEA:33527
RHEA:33559
RHEA:33587
RHEA:33591
RHEA:33595
RHEA:33607
RHEA:33615
RHEA:33619
RHEA:33623
RHEA:33627
RHEA:33631
RHEA:33635
RHEA:33639
RHEA:33643
RHEA:33647
RHEA:33651
RHEA:33683
RHEA:33687
RHEA:33703
RHEA:34107
RHEA:34119
RHEA:34123
RHEA:34155
RHEA:34159
RHEA:34175
RHEA:34267
RHEA:34439
RHEA:34443
RHEA:34483
RHEA:34531
RHEA:34535
RHEA:34595
RHEA:34603
RHEA:34731
RHEA:34735
RHEA:34799
RHEA:34803
RHEA:34823
RHEA:34839
RHEA:34867
RHEA:35115
RHEA:35119
RHEA:35139
RHEA:35143
RHEA:35179
RHEA:35271
RHEA:35279
RHEA:35291
RHEA:35315
RHEA:35319
RHEA:35327
RHEA:35335
RHEA:35379
RHEA:35391
RHEA:35411
RHEA:35515
RHEA:35651
RHEA:35675
RHEA:35679
RHEA:35723
RHEA:35727
RHEA:35731
RHEA:35839
RHEA:35851
RHEA:35855
RHEA:35859
RHEA:35863
RHEA:35867
RHEA:35871
RHEA:35875
RHEA:35879
RHEA:35883
RHEA:35887
RHEA:35891
RHEA:35895
RHEA:35899
RHEA:35903
RHEA:35907
RHEA:35911
RHEA:35915
RHEA:35983
RHEA:35987
RHEA:35991
RHEA:35995
RHEA:35999
RHEA:36007
RHEA:36011
RHEA:36015
RHEA:36019
RHEA:36023
RHEA:36027
RHEA:36139
RHEA:36147
RHEA:36151
RHEA:36207
RHEA:36235
RHEA:36251
RHEA:36299
RHEA:36303
RHEA:36315
RHEA:36319
RHEA:36323
RHEA:36363
RHEA:36475
RHEA:36479
RHEA:36483
RHEA:36491
RHEA:36503
RHEA:36507
RHEA:36511
RHEA:36515
RHEA:36519
RHEA:36523
RHEA:36527
RHEA:36531
RHEA:36535
RHEA:36539
RHEA:36547
RHEA:36555
RHEA:36571
RHEA:36575
RHEA:36615
RHEA:36619
RHEA:36627
RHEA:36647
RHEA:36663
RHEA:36667
RHEA:36671
RHEA:36675
RHEA:36683
RHEA:36687
RHEA:36691
RHEA:36715
RHEA:36719
RHEA:36739
RHEA:36743
RHEA:36767
RHEA:36807
RHEA:36811
RHEA:36819
RHEA:36835
RHEA:36839
RHEA:36843
RHEA:36851
RHEA:36859
RHEA:36871
RHEA:36875
RHEA:36907
RHEA:36911
RHEA:36915
RHEA:36919
RHEA:36923
RHEA:36927
RHEA:36943
RHEA:36947
RHEA:36963
RHEA:36967
RHEA:36979
RHEA:36983
RHEA:36995
RHEA:37003
RHEA:37007
RHEA:37011
RHEA:37015
RHEA:37091
RHEA:37095
RHEA:37111
RHEA:37115
RHEA:37123
RHEA:37131
RHEA:37135
RHEA:37139
RHEA:37143
RHEA:37147
RHEA:37151
RHEA:37155
RHEA:37159
RHEA:37163
RHEA:37171
RHEA:37175
RHEA:37179
RHEA:37183
RHEA:37187
RHEA:37195
RHEA:37199
RHEA:37203
RHEA:37207
RHEA:37223
RHEA:37243
RHEA:37375
RHEA:37379
RHEA:37383
RHEA:37387
RHEA:37391
RHEA:37395
RHEA:37399
RHEA:37403
RHEA:37407
RHEA:37415
RHEA:37419
RHEA:37427
RHEA:37443
RHEA:37451
RHEA:37455
RHEA:37463
RHEA:37471
RHEA:37475
RHEA:37479
RHEA:37483
RHEA:37487
RHEA:37491
RHEA:37495
RHEA:37499
RHEA:37503
RHEA:37511
RHEA:37515
RHEA:37519
RHEA:37523
RHEA:37527
RHEA:37531
RHEA:37535
RHEA:37539
RHEA:37559
RHEA:37563
RHEA:37567
RHEA:37571
RHEA:37575
RHEA:37579
RHEA:37591
RHEA:37595
RHEA:37603
RHEA:37607
RHEA:37611
RHEA:37615
RHEA:37619
RHEA:37623
RHEA:37627
RHEA:37631
RHEA:37635
RHEA:37639
RHEA:37643
RHEA:37647
RHEA:37651
RHEA:37655
RHEA:37659
RHEA:37675
RHEA:37679
RHEA:37683
RHEA:37687
RHEA:37691
RHEA:37695
RHEA:37699
RHEA:37703
RHEA:37707
RHEA:37711
RHEA:37719
RHEA:37731
RHEA:37747
RHEA:37755
RHEA:37759
RHEA:37763
RHEA:37767
RHEA:37771
RHEA:37775
RHEA:37779
RHEA:37783
RHEA:37787
RHEA:37803
RHEA:37807
RHEA:37811
RHEA:37819
RHEA:37839
RHEA:37843
RHEA:37855
RHEA:37859
RHEA:37863
RHEA:37867
RHEA:37911
RHEA:37915
RHEA:38051
RHEA:38059
RHEA:38063
RHEA:38067
RHEA:38071
RHEA:38075
RHEA:38079
RHEA:38083
RHEA:38087
RHEA:38115
RHEA:38119
RHEA:38123
RHEA:38131
RHEA:38135
RHEA:38139
RHEA:38163
RHEA:38167
RHEA:38171
RHEA:38175
RHEA:38211
RHEA:38219
RHEA:38223
RHEA:38227
RHEA:38231
RHEA:38235
RHEA:38239
RHEA:38243
RHEA:38247
RHEA:38251
RHEA:38291
RHEA:38299
RHEA:38307
RHEA:38435
RHEA:38439
RHEA:38443
RHEA:38463
RHEA:38531
RHEA:38547
RHEA:38623
RHEA:38627
RHEA:38631
RHEA:38635
RHEA:38639
RHEA:38883
RHEA:39067
RHEA:39083
RHEA:39099
RHEA:39131
RHEA:39147
RHEA:39167
RHEA:39291
RHEA:39431
RHEA:39675
RHEA:39679
RHEA:39839
RHEA:39843
RHEA:39943
RHEA:39951
RHEA:39991
RHEA:40059
RHEA:40099
RHEA:40103
RHEA:40107
RHEA:40111
RHEA:40115
RHEA:40119
RHEA:40131
RHEA:40135
RHEA:40139
RHEA:40143
RHEA:40147
RHEA:40151
RHEA:40195
RHEA:40219
RHEA:40223
RHEA:40239
RHEA:40279
RHEA:40287
RHEA:40291
RHEA:40295
RHEA:40343
RHEA:40347
RHEA:40391
RHEA:40415
RHEA:40419
RHEA:40575
RHEA:40583
RHEA:40587
RHEA:40591
RHEA:40595
RHEA:40715
RHEA:40723
RHEA:40783
RHEA:40787
RHEA:40791
RHEA:40799
RHEA:41015
RHEA:41019
RHEA:41023
RHEA:41027
RHEA:41031
RHEA:41035
RHEA:41039
RHEA:41043
RHEA:41047
RHEA:41051
RHEA:41055
RHEA:41059
RHEA:41436
RHEA:41476
RHEA:41480
RHEA:41524
RHEA:41640
RHEA:41644
RHEA:41788
RHEA:41792
RHEA:42216
RHEA:42220
RHEA:42232
RHEA:42236
RHEA:42240
RHEA:42244
RHEA:42248
RHEA:42252
RHEA:42256
RHEA:42260
RHEA:42264
RHEA:42268
RHEA:42272
RHEA:42276
RHEA:42316
RHEA:42356
RHEA:42488
RHEA:42588
RHEA:42592
RHEA:42792
RHEA:42796
RHEA:42812
RHEA:42816
RHEA:42836
RHEA:42840
RHEA:42844
RHEA:42852
RHEA:43040
RHEA:43044
RHEA:43052
RHEA:43056
RHEA:43264
RHEA:43368
RHEA:43452
RHEA:43460
RHEA:43640
RHEA:43644
RHEA:43648
RHEA:43652
RHEA:43672
RHEA:43676
RHEA:43680
RHEA:43740
RHEA:43748
RHEA:43752
RHEA:43756
RHEA:43760
RHEA:43764
RHEA:43788
RHEA:43832
RHEA:43852
RHEA:43872
RHEA:43876
RHEA:43880
RHEA:44052
RHEA:44056
RHEA:44060
RHEA:44064
RHEA:44076
RHEA:44080
RHEA:44084
RHEA:44088
RHEA:44092
RHEA:44096
RHEA:44112
RHEA:44116
RHEA:44120
RHEA:44124
RHEA:44128
RHEA:44136
RHEA:44140
RHEA:44144
RHEA:44188
RHEA:44192
RHEA:44196
RHEA:44200
RHEA:44204
RHEA:44208
RHEA:44212
RHEA:44216
RHEA:44220
RHEA:44224
RHEA:44228
RHEA:44260
RHEA:44264
RHEA:44268
RHEA:44272
RHEA:44276
RHEA:44280
RHEA:44284
RHEA:44296
RHEA:44300
RHEA:44308
RHEA:44384
RHEA:44388
RHEA:44392
RHEA:44396
RHEA:44424
RHEA:44448
RHEA:44632
RHEA:44692
RHEA:44736
RHEA:44744
RHEA:44828
RHEA:44832
RHEA:44840
RHEA:44844
RHEA:44848
RHEA:44852
RHEA:44856
RHEA:44860
RHEA:44924
RHEA:44928
RHEA:44932
RHEA:44936
RHEA:44972
RHEA:44976
RHEA:44980
RHEA:44984
RHEA:44988
RHEA:44992
RHEA:44996
RHEA:45000
RHEA:45004
RHEA:45052
RHEA:45068
RHEA:45144
RHEA:45156
RHEA:45168
RHEA:45180
RHEA:45212
RHEA:45284
RHEA:45336
RHEA:45404
RHEA:45712
RHEA:45716
RHEA:45780
RHEA:45788
RHEA:45856
RHEA:45860
RHEA:45864
RHEA:45868
RHEA:45872
RHEA:45876
RHEA:45880
RHEA:45884
RHEA:45888
RHEA:45916
RHEA:45920
RHEA:45924
RHEA:45928
RHEA:45932
RHEA:45936
RHEA:45940
RHEA:45944
RHEA:45948
RHEA:46004
RHEA:46008
RHEA:46096
RHEA:46172
RHEA:46176
RHEA:46180
RHEA:46208
RHEA:46228
RHEA:46312
RHEA:46344
RHEA:46612
RHEA:46620
RHEA:47128
RHEA:47136
RHEA:47264
RHEA:47400
RHEA:47412
RHEA:47444
RHEA:47460
RHEA:47608
RHEA:47628
RHEA:47656
RHEA:47660
RHEA:48340
RHEA:48404
RHEA:48408

> <UniProt Database Links>
A0A344
A0AF03
A0AF20
A0AH03
A0AH37
A0AH90
A0AHD1
A0AI87
A0AJ21
A0AJ22
A0AJR1
A0AJR4
A0AK92
A0AKF8
A0AKV5
A0FKI7
A0JNC4
A0JT43
A0JX36
A0JXS7
A0JXW3
A0JZ20
A0JZC2
A0JZZ4
A0K5U5
A0K5U6
A0K5U9
A0K5W3
A0K8F4
A0K8K0
A0K933
A0K9X9
A0KA72
A0KAN0
A0KAX6
A0KB52
A0KBH0
A0KEL0
A0KEL1
A0KEN4
A0KEQ0
A0KFJ6
A0KGM9
A0KHG0
A0KJK9
A0KK76
A0KKH1
A0KLC8
A0KLN6
A0KNI2
A0KQX6
A0KR49
A0KR50
A0KRK9
A0KV75
A0KV76
A0KVG7
A0KVX6
A0KY83
A0KYB9
A0KYY0
A0KZ26
A0KZM8
A0KZT7
A0L1R0
A0L2D7
A0L2N9
A0L2S6
A0L576
A0L7P3
A0L860
A0L8S4
A0L8T8
A0LBW3
A0LCI7
A0LFP6
A0LG91
A0LI09
A0LIB0
A0LIY8
A0LNX9
A0LRC9
A0LRU4
A0LT89
A0LV90
A0LWI8
A0LYC3
A0LYY6
A0LZD4
A0M4U6
A0M5N3
A0M6S7
A0PDV5
A0PJR5
A0PK84
A0PKS1
A0PLC7
A0PLS8
A0PNQ1
A0PQ17
A0PR19
A0PSI5
A0PU93
A0PUX3
A0PV48
A0PVE6
A0PVU7
A0PW60
A0PWD1
A0PXB6
A0PXC5
A0PXK8
A0PXN1
A0PY42
A0PY92
A0PZL5
A0Q0Z2
A0Q0Z5
A0Q101
A0Q2W0
A0Q565
A0Q5H4
A0Q5Y0
A0Q6X6
A0Q7J6
A0Q808
A0QA95
A0QAG8
A0QAU8
A0QBP0
A0QBW9
A0QGM8
A0QJ93
A0QJH8
A0QKL5
A0QLF3
A0QLU8
A0QQK1
A0QRD3
A0QSZ0
A0QU51
A0QV16
A0QZU1
A0QZZ6
A0R0B0
A0R0B2
A0R0B3
A0R1H6
A0R1Y7
A0R2B1
A0R2G5
A0R2V9
A0R3C7
A0R3F9
A0R3M4
A0R4S7
A0R579
A0R5G1
A0R8C1
A0R8D8
A0R8U9
A0RBL2
A0RD69
A0RDW1
A0REB4
A0REB5
A0REB6
A0REB7
A0RHK9
A0RHM6
A0RHU9
A0RHZ3
A0RJJ7
A0RJJ8
A0RK73
A0RLI8
A0RMK7
A0RMK8
A0RNZ5
A0RP54
A0RPD1
A0RPE8
A0RPF9
A0RQK7
A0RQM2
A0RQM4
A0T0F8
A0ZZ44
A1A005
A1A0M5
A1A1R9
A1A4L1
A1A787
A1A788
A1A789
A1A7C2
A1A7L0
A1A7M9
A1A8P2
A1A8P3
A1A9Y4
A1A9Y5
A1ABS8
A1ADB5
A1ADG5
A1ADI8
A1ADI9
A1ADQ1
A1AE93
A1AFY1
A1AHR2
A1AI32
A1AIF2
A1AII3
A1AIL8
A1ALB2
A1ALR6
A1AN64
A1APQ8
A1APT3
A1AR95
A1AUS2
A1AVG1
A1AVI3
A1AWA1
A1AWD3
A1AWQ3
A1AXL0
A1AXS8
A1AZ41
A1AZH7
A1AZN6
A1B2X1
A1B363
A1B364
A1B477
A1B4I6
A1B507
A1BAJ6
A1BAL9
A1BD29
A1BE51
A1BF85
A1BI17
A1BJA1
A1BJA4
A1BJJ2
A1C6J2
A1C6J8
A1CAP4
A1DF20
A1DH62
A1DH66
A1JHR9
A1JIG3
A1JIG4
A1JIH1
A1JIK3
A1JJH7
A1JK23
A1JK30
A1JKK7
A1JKU0
A1JL12
A1JL77
A1JN63
A1JN67
A1JP64
A1JP86
A1JPB6
A1JQW7
A1JRB6
A1JRU2
A1JRX9
A1JS43
A1JTC3
A1K3E5
A1K3H4
A1K3X7
A1K5Y4
A1K5Y5
A1K5Y8
A1K608
A1K6L8
A1K6Y5
A1K717
A1KAU3
A1KBD3
A1KBP7
A1KCN1
A1KG10
A1KGV2
A1KH85
A1KHF6
A1KHN2
A1KI36
A1KJP9
A1KJU9
A1KLH6
A1KLL9
A1KMV9
A1KN36
A1KP32
A1KPM0
A1KPT5
A1KQD8
A1KR65
A1KRQ3
A1KRY9
A1KRZ2
A1KTM6
A1KTU8
A1KTV6
A1KTZ4
A1KVH5
A1KVU9
A1KW97
A1L1K7
A1L3X0
A1QYG3
A1R050
A1R0C7
A1R3M0
A1R4G1
A1R6V4
A1R7F3
A1R7I7
A1R8P6
A1R8P8
A1R8Y2
A1RDW3
A1RDW6
A1RE18
A1RE94
A1RE99
A1REY0
A1RI91
A1RI92
A1RIH0
A1RIK1
A1RIT3
A1RKS2
A1RLI0
A1RLN0
A1RMC3
A1RMH7
A1RQA8
A1RTB8
A1RY08
A1S1I7
A1S1I8
A1S203
A1S2E0
A1S3Y5
A1S4N7
A1S5C5
A1S5I0
A1S5P6
A1S732
A1S7C8
A1S7L6
A1S7L7
A1SBC6
A1SBT8
A1SDX1
A1SF33
A1SF35
A1SH78
A1SIM4
A1SLV0
A1SMQ5
A1SMU5
A1SPL0
A1SR02
A1SR71
A1SRG8
A1STW0
A1STW1
A1STW4
A1SWX6
A1SZA2
A1SZH6
A1T0P0
A1T2Y9
A1T732
A1T9P9
A1TDB8
A1TDK2
A1TE33
A1TEF5
A1TEP3
A1TFB7
A1TFQ6
A1TG33
A1TLD6
A1TLD7
A1TLE0
A1TQ21
A1TRT4
A1TUE2
A1TUS2
A1TW81
A1TY14
A1TYI2
A1TZ44
A1TZR8
A1TZS9
A1U0E3
A1U0X1
A1U1Q6
A1U1S9
A1U1T2
A1U2S9
A1U6M5
A1U7H2
A1UAA8
A1UC78
A1UED2
A1UGU7
A1UJA6
A1UK81
A1UKP2
A1UL17
A1UL96
A1ULU4
A1UM81
A1UMH8
A1UQA0
A1UQV9
A1UQX6
A1UR36
A1US34
A1US60
A1USI8
A1USI9
A1USU8
A1UT26
A1UU59
A1UUB8
A1UUE5
A1UWN5
A1UZP1
A1V034
A1V582
A1V5G6
A1V6B3
A1V6C7
A1V6D0
A1V6D1
A1V6W8
A1V7J8
A1V7Z3
A1VAA0
A1VAZ5
A1VCV8
A1VDV0
A1VEK0
A1VEK1
A1VEK3
A1VGV6
A1VJM6
A1VN06
A1VRS8
A1VRU2
A1VRU7
A1VRU8
A1VT30
A1VUC0
A1VUV2
A1VY47
A1VY48
A1VY78
A1VYF9
A1VYG1
A1VYP2
A1VZ44
A1VZB5
A1VZG5
A1W123
A1W1D6
A1W1X2
A1W1X7
A1W2K2
A1W3F9
A1W3Q7
A1W6T7
A1W7L8
A1WAW0
A1WAX5
A1WAX8
A1WAX9
A1WBK4
A1WD26
A1WJV9
A1WKY6
A1WLG5
A1WLL3
A1WMX2
A1WMX5
A1WMX6
A1WNY5
A1WT13
A1WVD8
A1WVL3
A1WWE5
A1WWE9
A1WWZ8
A1WY04
A1WY97
A1WZ92
A1WZG0
A1WZI0
A1WZS9
A1XFW4
A1XGP7
A1YCA5
A1ZAI3
A1ZAI5
A2ADU8
A2ADU9
A2AKM2
A2ATU0
A2BNW8
A2BQ15
A2BQ92
A2BQS1
A2BR50
A2BRP4
A2BSP9
A2BTJ0
A2BUB2
A2BUF0
A2BVJ6
A2BVS4
A2BW45
A2BWL2
A2BX52
A2BY34
A2BYZ2
A2C002
A2C0Z2
A2C1M1
A2C247
A2C3L7
A2C4A0
A2C556
A2C7S3
A2C859
A2C9T2
A2CAG3
A2CDA0
A2CI50
A2ICC6
A2QCH3
A2QGF0
A2QGS5
A2RBZ0
A2RC62
A2RCT2
A2RCX0
A2RCX9
A2RCY0
A2RDJ7
A2RE47
A2REA6
A2REE2
A2REF2
A2REZ8
A2RG45
A2RHF3
A2RI05
A2RK41
A2RKK0
A2RLE8
A2RLV5
A2RM23
A2RM31
A2RM32
A2RMV7
A2RN61
A2RNW2
A2RYW5
A2S5X1
A2S6B1
A2S877
A2S8U3
A2S9Y1
A2S9Y2
A2S9Y5
A2S9Z9
A2SAY0
A2SB60
A2SD80
A2SDF8
A2SDG2
A2SDH7
A2SHL8
A2SI34
A2SL36
A2SLA5
A2SLU8
A2TC44
A2VCW9
A2VDC2
A2VDR2
A2VDT6
A2X8W3
A2XNR6
A2XQV4
A2ZEX7
A3CJY9
A3CLD6
A3CLL0
A3CMP3
A3CN81
A3CNR2
A3CPC4
A3CQ50
A3CQ51
A3CQ60
A3CQT5
A3CR85
A3CUF2
A3CYJ3
A3CYJ4
A3CYP1
A3CYX8
A3CZK5
A3D1Q5
A3D1W0
A3D2K2
A3D2P8
A3D3B2
A3D3E8
A3D5J3
A3D600
A3D684
A3D685
A3DA75
A3DAR2
A3DDY8
A3DDZ2
A3DEX9
A3DF94
A3DGI7
A3DIK9
A3DIP9
A3DLR9
A3FPG8
A3GG03
A3KGT9
A3KNA7
A3KPA3
A3LWC0
A3LWK1
A3LXZ3
A3M1H9
A3M1Y2
A3M2B3
A3M2T7
A3M7R2
A3M887
A3M8N1
A3MG40
A3MH60
A3MKV6
A3ML41
A3MM38
A3MM52
A3MM55
A3MM56
A3MND6
A3MQB0
A3MR36
A3MRS1
A3MWQ7
A3MZH0
A3MZV4
A3MZZ7
A3N011
A3N059
A3N062
A3N1B3
A3N1D7
A3N1Y9
A3N232
A3N233
A3N2D4
A3N2G1
A3N3B5
A3N3F7
A3N4G4
A3N4V7
A3N559
A3N5J6
A3N693
A3N7K7
A3NAW0
A3NB48
A3NBS5
A3NBT9
A3NBU2
A3NBU3
A3NH07
A3NML3
A3NQ54
A3NQK0
A3NQV8
A3NR92
A3NRX7
A3NT94
A3NWP3
A3NWX6
A3NXL2
A3NXM6
A3NXM9
A3NXN0
A3P2K7
A3P826
A3PAK3
A3PAP1
A3PBQ8
A3PBY5
A3PCJ3
A3PCX3
A3PDH0
A3PEG1
A3PF99
A3PGF6
A3PGR7
A3PGR9
A3PIR9
A3PIY7
A3PJ64
A3PJ65
A3PK50
A3PK84
A3PN13
A3PN16
A3PN50
A3PNH8
A3PTW3
A3PXT6
A3Q0E7
A3Q2R0
A3Q3N5
A3Q4B8
A3Q4Q8
A3Q5G5
A3Q5P5
A3Q695
A3Q6N0
A3Q6Y3
A3Q8U3
A3Q8U4
A3Q967
A3QBM4
A3QBT1
A3QD52
A3QDB9
A3QDH6
A3QFL1
A3QFP3
A3QFP4
A3QG19
A3QGA6
A3QIP0
A3QIU8
A3QJB0
A3QJQ7
A3QK15
A4F5Q5
A4F6T2
A4FP60
A4FPF7
A4FQD4
A4FVV0
A4FX98
A4FXT1
A4G1K0
A4G230
A4G2A5
A4G3L8
A4G4R0
A4G6R4
A4G6S9
A4G6T2
A4G6T3
A4G927
A4G9B3
A4G9W6
A4GYS0
A4H9H8
A4HE59
A4HXU4
A4I1F7
A4IF87
A4IGD2
A4IH68
A4II32
A4IJC6
A4IJE6
A4IJT3
A4ILT5
A4ILY8
A4IM63
A4IM83
A4IN50
A4IPB2
A4IPB3
A4IPB4
A4IPB5
A4IPB6
A4IPF5
A4IRH8
A4IRQ6
A4IRQ7
A4IT43
A4IWY2
A4IXL3
A4IZ18
A4IZC2
A4IZM7
A4J0P6
A4J181
A4J3P2
A4J690
A4J698
A4J6A8
A4J6X2
A4J8G9
A4JCP7
A4JCP8
A4JCR5
A4JF86
A4JFC8
A4JGE0
A4JH88
A4JHJ8
A4JI00
A4JI88
A4JIF7
A4JIS1
A4JPX8
A4JW24
A4QAP0
A4QCS3
A4QCW5
A4QDU2
A4QGP6
A4QGX4
A4QHF4
A4QJC4
A4QJK8
A4QJU2
A4QK27
A4QKB4
A4QKK1
A4QKU0
A4QL28
A4QLB5
A4QLK3
A4QLU2
A4QNW7
A4QTE3
A4R5F6
A4RKF7
A4S1K1
A4SCL1
A4SCL4
A4SCZ9
A4SD85
A4SDL6
A4SGK0
A4SGV1
A4SI95
A4SJM6
A4SMK2
A4SMT9
A4SND2
A4SNT7
A4SNY1
A4SQI5
A4SR62
A4SRY4
A4STC9
A4STF2
A4STF3
A4SVV3
A4SVV4
A4SVW6
A4SX64
A4SXR0
A4SYV8
A4SZY0
A4T072
A4T166
A4T5N5
A4T6M7
A4T6V7
A4T7H0
A4T7U3
A4T9A9
A4TAC4
A4TE51
A4TH30
A4THT2
A4TJU6
A4TKX4
A4TL75
A4TL95
A4TLS0
A4TLS3
A4TLS4
A4TM07
A4TM44
A4TM62
A4TM82
A4TM83
A4TNT8
A4TQA2
A4TR20
A4TR27
A4TR28
A4TRU7
A4TS06
A4TSD3
A4TSJ5
A4VIM1
A4VJT7
A4VKA0
A4VKA3
A4VKA4
A4VKF5
A4VKQ1
A4VMS0
A4VMS3
A4VNV6
A4VRJ2
A4VRY9
A4VRZ0
A4VS60
A4VSA7
A4VSL6
A4VU17
A4VVB5
A4VWR1
A4VX07
A4VXD4
A4VXE0
A4VY24
A4VYJ8
A4W0A9
A4W1L8
A4W313
A4W3A8
A4W3M1
A4W3N0
A4W3N6
A4W4B5
A4W515
A4W599
A4W5C7
A4W5F4
A4W6H9
A4W6R1
A4W6T0
A4W879
A4W9A4
A4W9A5
A4W9J6
A4WCP8
A4WCV0
A4WCW6
A4WCW7
A4WDD4
A4WDZ5
A4WEJ1
A4WFX4
A4WFX5
A4WGF8
A4WJG1
A4WL16
A4WNJ4
A4WNM6
A4WNM9
A4WP17
A4WRF7
A4WSC5
A4WTT8
A4WTT9
A4WU16
A4WU43
A4WUJ2
A4WVF3
A4WVF5
A4WVP7
A4X1M6
A4X4F2
A4X7V1
A4XAK8
A4XB85
A4XBE5
A4XBI2
A4XDT7
A4XF36
A4XIB7
A4XIS1
A4XJV9
A4XJW0
A4XKE2
A4XL40
A4XP61
A4XSM8
A4XSM9
A4XSS4
A4XSS7
A4XV90
A4XVV4
A4XWX9
A4XY24
A4XYH6
A4XZA6
A4XZY6
A4Y022
A4Y185
A4Y1B5
A4Y1B6
A4Y1V6
A4Y2M0
A4Y4F4
A4Y4K8
A4Y540
A4Y589
A4Y5S1
A4Y7Q5
A4Y7Y7
A4Y819
A4Y897
A4Y898
A4YBZ8
A4YC03
A4YCB1
A4YCH6
A4YEN2
A4YGN0
A4YGN2
A4YGR1
A4YI89
A4YJI4
A4YJV7
A4YK73
A4YKC6
A4YKW6
A4YLC4
A4YM47
A4YT81
A4YUF4
A4YV23
A4YW84
A4YW85
A4YWG6
A4YXN2
A4YZ76
A4ZHT6
A5A6H9
A5A6I0
A5A6L0
A5AEC8
A5AEM3
A5C9M2
A5CC52
A5CDM0
A5CPD5
A5CQM6
A5CQP6
A5CRB9
A5CTZ8
A5CU44
A5CU72
A5CU73
A5CVK9
A5CWJ8
A5CWU7
A5CWU8
A5CWZ3
A5CX55
A5CXS3
A5D014
A5D1F0
A5D4W0
A5D522
A5D5P9
A5D662
A5DA88
A5DAF0
A5DLM7
A5DND6
A5DWN5
A5E0R1
A5E7B9
A5E7J0
A5E8A2
A5E8E3
A5E936
A5EGD7
A5EIA1
A5EJR7
A5EKG5
A5EKG6
A5EKL9
A5EKR0
A5EP79
A5ESQ2
A5ETC9
A5EVK4
A5EVU0
A5EX54
A5EXD6
A5EXD7
A5EXE0
A5EXL2
A5EXQ5
A5EXY9
A5F2P1
A5F2P2
A5F2T5
A5F3C5
A5F408
A5F461
A5F464
A5F465
A5F4F5
A5F5H4
A5F624
A5F6G6
A5F6P0
A5F9D1
A5FE24
A5FGN1
A5FHX8
A5FJY2
A5FK26
A5FKU7
A5FNY7
A5FQ52
A5FRR6
A5FS12
A5FS34
A5FSN4
A5FV65
A5FV66
A5FVN0
A5FVX4
A5FX23
A5FXQ8
A5FYQ3
A5FYZ9
A5G0K5
A5G0T8
A5G4G0
A5G5C1
A5GC94
A5GDL4
A5GF59
A5GF63
A5GI58
A5GJG7
A5GKV9
A5GL79
A5GM47
A5GP11
A5GP76
A5GQ76
A5GQJ2
A5GRZ0
A5GSN7
A5GT42
A5GT90
A5GWA0
A5I4N7
A5I4S1
A5I6N5
A5I7P8
A5I7S0
A5I7W9
A5I7X8
A5IBN4
A5IEF8
A5IG02
A5IG27
A5IGC4
A5IH08
A5IH21
A5II48
A5IIQ2
A5IJ44
A5IJM2
A5IKE7
A5IKS2
A5ILV3
A5IM64
A5IMD8
A5IRB2
A5IRE8
A5IRG0
A5IS11
A5ISB4
A5ISB7
A5ISD0
A5ISN6
A5ISS9
A5ISU5
A5ITM3
A5ITM4
A5ITN4
A5ITW2
A5IUK3
A5IUL7
A5IVK3
A5IYF1
A5IYM9
A5JTM5
A5JTM6
A5K6W4
A5MZ76
A5N379
A5N4E1
A5N4F0
A5N4I5
A5N4K7
A5N7Z7
A5N802
A5N805
A5TZR3
A5U0K8
A5U0Z1
A5U161
A5U1D9
A5U1U6
A5U3K4
A5U3Q3
A5U5H8
A5U5M1
A5U6X4
A5U753
A5U815
A5U8K9
A5U8S5
A5UA82
A5UAM4
A5UAZ7
A5UBS0
A5UCM7
A5UCQ6
A5UCR4
A5UD85
A5UDX7
A5UE83
A5UE94
A5UF50
A5UFV8
A5UFW1
A5UG86
A5UHD3
A5UHE3
A5UHQ2
A5UIW0
A5UIW8
A5UQC0
A5URZ0
A5US51
A5UVB3
A5UWE5
A5UWI3
A5UWI7
A5UY57
A5UZW0
A5V080
A5V280
A5V3T8
A5V3X0
A5V6T7
A5VAN5
A5VB78
A5VC85
A5VC86
A5VD51
A5VF26
A5VGU5
A5VI16
A5VI50
A5VJ56
A5VJ82
A5VJM1
A5VK70
A5VK78
A5VKP4
A5VLY5
A5VMA5
A5VP30
A5VPJ6
A5VPV7
A5VPV8
A5VQM2
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A5VSF3
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A5VSQ3
A5VSZ7
A5VT45
A5VT60
A5VUT3
A5VVT4
A5VXI5
A5VXN1
A5VZB6
A5W114
A5W4E5
A5W4F9
A5W6G9
A5W6H0
A5W6X9
A5W713
A5W716
A5W867
A5WAD0
A5WAF7
A5WBA1
A5WC33
A5WDG8
A5WDV6
A5WH98
A5WH99
A5WHT0
A5WKI8
A5WV69
A5YBJ3
A5YBJ4
A5YBJ5
A5YBJ6
A5YBJ7
A5YBJ9
A6GWG2
A6GX95
A6GXD6
A6GY30
A6H2B4
A6KXK3
A6KXS0
A6KZ78
A6KZR2
A6L1Z3
A6L3F8
A6LC32
A6LDN1
A6LEP7
A6LHA9
A6LJD6
A6LK88
A6LKD2
A6LL73
A6LMG9
A6LMR3
A6LP60
A6LPJ1
A6LPL2
A6LSC2
A6LSD0
A6LSD1
A6LSL2
A6LSL7
A6LSM0
A6LSX9
A6LUD2
A6M225
A6M229
A6M302
A6MM45
A6MMD1
A6MML6
A6MMV3
A6Q1S1
A6Q203
A6Q218
A6Q391
A6Q3W1
A6Q403
A6Q4V5
A6Q5J0
A6Q7S7
A6Q7U5
A6QAM9
A6QBC4
A6QBT0
A6QBY0
A6QBY1
A6QC95
A6QC97
A6QFE5
A6QFI1
A6QFJ3
A6QFX8
A6QGC9
A6QGD2
A6QGE5
A6QGQ6
A6QGU8
A6QGW6
A6QHN4
A6QHN5
A6QHP5
A6QHX6
A6QIQ3
A6QIR6
A6QJR2
A6QLI6
A6QP72
A6R040
A6RBW9
A6RBX7
A6S146
A6S9T6
A6SG70
A6SG85
A6SUC4
A6SUY3
A6SV70
A6SXP8
A6SXP9
A6SXQ2
A6SXR7
A6SZR2
A6T2S8
A6T332
A6T3N4
A6T4L9
A6T4W8
A6T4Y7
A6T6F6
A6T7F0
A6T7F1
A6T7F4
A6T8R9
A6TAC5
A6TBV7
A6TC02
A6TC19
A6TC20
A6TCH7
A6TDD9
A6TE38
A6TFM5
A6TG34
A6TGM3
A6TGM4
A6TGN1
A6TGR5
A6TGV0
A6TJM5
A6TJX7
A6TKJ3
A6TRU2
A6TRU6
A6TRV0
A6TS38
A6TT15
A6TVL0
A6TWN2
A6U041
A6U077
A6U089
A6U0U2
A6U148
A6U151
A6U164
A6U1H4
A6U1L8
A6U1N4
A6U2G6
A6U2G7
A6U2H8
A6U2Q7
A6U3E2
A6U3F7
A6U4F3
A6U5J9
A6U7A6
A6U7Q4
A6U7Q5
A6U809
A6U9C1
A6UCL8
A6UDP2
A6UED8
A6UEI3
A6UEK1
A6UEL4
A6UN66
A6UP85
A6UQM0
A6UUQ4
A6UWX4
A6UY04
A6UY05
A6UYJ9
A6UYU5
A6UZ84
A6UZH2
A6V0X2
A6V1B5
A6V1C2
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A6V2W2
A6V382
A6V383
A6V3C9
A6V7K5
A6VAE3
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A6VF30
A6VFI9
A6VG23
A6VHG3
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A6VLS5
A6VM51
A6VMR4
A6VNE6
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A6VPM2
A6VQ68
A6VQI5
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A6VQV2
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A6VTC6
A6VUP9
A6VUT8
A6VVM8
A6VWY7
A6VZ30
A6VZN8
A6W1X2
A6W3A7
A6W3E8
A6W5X5
A6W6C7
A6W6V0
A6WDC0
A6WDF2
A6WH99
A6WHA0
A6WHR3
A6WIB5
A6WKK5
A6WKR1
A6WLA3
A6WLE9
A6WM17
A6WM52
A6WPA4
A6WPT9
A6WQ25
A6WQ26
A6WU04
A6WUF6
A6WUI8
A6WX31
A6WX50
A6WXC3
A6WXE8
A6WXF0
A6WXV8
A6WYD2
A6WYL7
A6X0Z2
A6X1X8
A6X1X9
A6X546
A6X570
A6ZLA1
A6ZMC1
A6ZMR9
A6ZPQ2
A6ZPQ9
A6ZRW6
A6ZSP9
A6ZZV7
A7BJC4
A7BJC5
A7E5P6
A7EDG9
A7F8R0
A7F8T1
A7FCT8
A7FDF1
A7FDF2
A7FDF8
A7FE72
A7FFE9
A7FFG6
A7FFI5
A7FFU3
A7FGK0
A7FGK1
A7FGM3
A7FGP4
A7FGT3
A7FH24
A7FH25
A7FH28
A7FKR4
A7FM84
A7FN98
A7FNG1
A7FNJ3
A7FPD8
A7FPK2
A7FPM6
A7FPN5
A7FW21
A7FW24
A7FW59
A7FYA5
A7FZA9
A7GG45
A7GG48
A7GG79
A7GI22
A7GJB7
A7GJD9
A7GJJ0
A7GJJ9
A7GJW1
A7GJX8
A7GKE4
A7GMD4
A7GMU1
A7GPH3
A7GQU4
A7GRG6
A7GRI0
A7GRI3
A7GRV8
A7GS09
A7GTP5
A7GTP6
A7GTR9
A7GU88
A7GVF0
A7GWR1
A7GWR2
A7GY16
A7GY50
A7GYC8
A7GYG9
A7GYI5
A7H053
A7H054
A7H432
A7H475
A7H4D5
A7H4K9
A7H4T6
A7H4T8
A7H515
A7H540
A7H541
A7H5D0
A7H667
A7H7I2
A7HAE1
A7HC22
A7HCT8
A7HDZ1
A7HDZ5
A7HIH5
A7HJ58
A7HKM7
A7HL30
A7HLA7
A7HM80
A7HP03
A7HPQ7
A7HSG6
A7HSR8
A7HT39
A7HTW0
A7HX46
A7HX96
A7HXM4
A7HXP0
A7HZZ3
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A7I0N8
A7I1U3
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A7I2F2
A7I2H6
A7I379
A7I3D5
A7I3D6
A7I3S0
A7ICM4
A7IDU5
A7IFD4
A7IFZ8
A7IHN7
A7IK19
A7IM60
A7INL1
A7INP6
A7M907
A7MB35
A7MB45
A7MEM7
A7MFQ4
A7MFQ5
A7MFR6
A7MGS1
A7MH03
A7MH28
A7MH52
A7MH80
A7MH81
A7MHU5
A7MIC5
A7MJT5
A7MMY0
A7MPD4
A7MPJ7
A7MQ98
A7MQM5
A7MQP0
A7MQP3
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A7MS61
A7MS74
A7MSN5
A7MVE1
A7MWQ0
A7MXZ9
A7MZA4
A7MZU3
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A7N0F0
A7N0Z7
A7N158
A7N1D2
A7N581
A7N9Y7
A7NAF3
A7NBL2
A7NCH8
A7ND27
A7NDR1
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A7NIE9
A7NK75
A7NK79
A7NLU3
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A7NNW3
A7NP13
A7NPN5
A7TMJ2
A7TPS8
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A7X0D9
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A7X140
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A7X211
A7X274
A7X295
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A7ZWB2
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A7ZXP1
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A8A696
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A8A778
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A8AEM8
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A8ALA3
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A8AN29
A8ANC0
A8APU2
A8ARM1
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A8ERC0
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S0DQM8

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:26

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.2847    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  4  1  2  0  0  0  0 
  3  1  1  0  0  0  0 
  2  5  1  0  0  0  0 
M  CHG  1   3  -1
M  CHG  1   5   1
M  END
> <ChEBI ID>
CHEBI:57305

> <ChEBI Name>
glycine zwitterion

> <Star>
3

> <Definition>
An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine.

> <SMILES>
[NH3+]CC([O-])=O

> <InChI>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

> <InChIKey>
DHMQDGOQFOQNFH-UHFFFAOYSA-N

> <Formulae>
C2H5NO2

> <Charge>
0

> <Mass>
75.06660

> <IUPAC Names>
2-azaniumylacetate

> <Synonyms>
glycine

> <Gmelin Registry Numbers>
1807

> <IntEnz Database Links>
EC 1.13.11.78
EC 1.21.4.2
EC 1.4.1.10
EC 1.4.2.1
EC 1.4.3.19
EC 1.4.4.2
EC 1.4.99.5
EC 1.5.1.22
EC 1.5.3.1
EC 1.5.8.3
EC 1.5.99.1
EC 2.1.1.156
EC 2.1.1.162
EC 2.1.1.20
EC 2.1.2.1
EC 2.1.2.4
EC 2.1.4.1
EC 2.3.1.13
EC 2.3.1.192
EC 2.3.1.29
EC 2.3.1.37
EC 2.3.1.65
EC 2.3.1.71
EC 2.6.1.35
EC 2.6.1.4
EC 2.6.1.44
EC 2.6.1.45
EC 2.6.1.60
EC 2.6.1.63
EC 2.6.1.73
EC 2.6.1.96
EC 3.4.13.18
EC 3.5.1.24
EC 3.5.1.32
EC 3.5.1.58
EC 3.5.1.71
EC 3.5.3.2
EC 4.1.2.26
EC 4.1.2.42
EC 4.1.2.48
EC 4.1.2.49
EC 4.1.2.5
EC 4.1.3.14
EC 4.1.3.41
EC 6.1.1.14
EC 6.3.2.3
EC 6.3.4.13

> <PubChem Database Links>
135610313

> <Rhea Database Links>
RHEA:10424
RHEA:10484
RHEA:10900
RHEA:11532
RHEA:12232
RHEA:12921
RHEA:13201
RHEA:13313
RHEA:13557
RHEA:14001
RHEA:14061
RHEA:14089
RHEA:14377
RHEA:15257
RHEA:15481
RHEA:15521
RHEA:15721
RHEA:15821
RHEA:16013
RHEA:16909
RHEA:17141
RHEA:17453
RHEA:18493
RHEA:19125
RHEA:19249
RHEA:19353
RHEA:19625
RHEA:19793
RHEA:19869
RHEA:19937
RHEA:20073
RHEA:20736
RHEA:20900
RHEA:21712
RHEA:22884
RHEA:23268
RHEA:24248
RHEA:24288
RHEA:24304
RHEA:26209
RHEA:27758
RHEA:27850
RHEA:27934
RHEA:27938
RHEA:28779
RHEA:28783
RHEA:28799
RHEA:28899
RHEA:32267
RHEA:32463
RHEA:32475
RHEA:33343
RHEA:33407
RHEA:33811
RHEA:33867
RHEA:34107
RHEA:36459
RHEA:36463
RHEA:36467
RHEA:37307
RHEA:37315
RHEA:37323
RHEA:41444
RHEA:47104
RHEA:47112
RHEA:47116
RHEA:47120
RHEA:47124
RHEA:47552

> <UniProt Database Links>
A0AIE9
A0AIF0
A0AIF1
A0AIQ9
A0AIR0
A0ALA8
A0ALM4
A0AMA3
A0AVT1
A0AVX7
A0B2F5
A0B2F6
A0B2F7
A0B459
A0B5U4
A0B8J6
A0JNB0
A0K321
A0K322
A0KEJ9
A0KEK0
A0KJ03
A0KJ04
A0KNH4
A0KQV6
A0KR42
A0KR43
A0KU60
A0L103
A0L104
A0L105
A0L2Q3
A0L403
A0L7K9
A0L7X6
A0LDQ0
A0LI16
A0LL24
A0LV49
A0LXS6
A0M3N2
A0M5D4
A0MD31
A0MFH4
A0PJ23
A0PJ25
A0PTP8
A0PZX4
A0Q585
A0Q587
A0Q588
A0Q599
A0Q5K3
A0Q7C5
A0QC23
A0QEZ6
A0QGN2
A0QGN7
A0QYG3
A0R2V7
A0RIK9
A0RIL0
A0RIL1
A0RLA3
A0RPS8
A0RQ16
A0RYP2
A1A1V0
A1A580
A1A5H8
A1A5S3
A1AE82
A1AEA9
A1AF92
A1AF93
A1AHA0
A1AHA1
A1AHF3
A1APU0
A1ATI5
A1AWS2
A1AWZ5
A1AXH9
A1AZF6
A1AZF8
A1B0I7
A1BE02
A1BE03
A1BE30
A1BI02
A1BJA7
A1CIF6
A1CJ08
A1CQS1
A1CWA4
A1D3N4
A1JHX8
A1JKI9
A1JKP3
A1JPN3
A1JPN4
A1JPN6
A1JT50
A1JT51
A1K3J8
A1K4Z8
A1K9B2
A1KJN8
A1KJP4
A1KSI4
A1KV85
A1KW08
A1KW09
A1R032
A1RDW4
A1RDW5
A1RE07
A1RFY6
A1RFY7
A1RFY8
A1RHD0
A1RTI0
A1S1I1
A1S1I2
A1S1Q3
A1S4B5
A1S965
A1S966
A1S967
A1SUE3
A1SUU0
A1SVW5
A1SY73
A1SY74
A1T0Y5
A1T0Y6
A1T9T8
A1TBP9
A1TRH1
A1TUT0
A1TUT1
A1TWM6
A1TYT9
A1TYW8
A1UGX5
A1USI0
A1UTQ4
A1UVS4
A1UXP8
A1V8N7
A1VCW8
A1VCW9
A1VE01
A1VE02
A1VEK5
A1VJD7
A1VJD8
A1VRC8
A1VYC2
A1VZ59
A1W3F2
A1W3F3
A1W6H6
A1WQP4
A1WVG6
A1WWA3
A1WWA4
A1WWA5
A1X8D8
A1Y2K1
A1Z651
A2A591
A2A5X5
A2AKK5
A2APV2
A2BM73
A2BP57
A2BTQ0
A2BTR9
A2BUN9
A2BXN1
A2BZ55
A2BZ74
A2C090
A2C3W9
A2C5D4
A2C5D5
A2C5F7
A2CCJ3
A2CDR0
A2CDR1
A2CDX3
A2Q1V6
A2Q9F0
A2QBQ3
A2QPN1
A2QY50
A2RD23
A2RD24
A2REH5
A2RIS0
A2RL88
A2RWD6
A2RWD7
A2RZW5
A2S6F4
A2S6F6
A2SL95
A2SQ86
A2VCW5
A2VDP2
A2XHJ5
A2XXR7
A2Y3B5
A2YS06
A2YW91
A2Z0C0
A2Z9B8
A2ZJC9
A3C5A7
A3C6G9
A3CG83
A3CN08
A3CQ05
A3CQ06
A3CU83
A3CYI6
A3CYI7
A3CYN0
A3D083
A3D084
A3D085
A3D7D0
A3DEB1
A3DF15
A3DNJ6
A3DNJ9
A3DNK0
A3GFU8
A3GGU3
A3KMV5
A3LQU0
A3M019
A3M365
A3M4W5
A3M736
A3M9C2
A3MAC8
A3MEC5
A3MEC6
A3MQP3
A3MQP5
A3MS37
A3MYT3
A3MZ79
A3N398
A3N3A1
A3NEZ8
A3NF00
A3NF91
A3NKP7
A3NKP8
A3P0U5
A3P0U7
A3P139
A3P6A9
A3P6B0
A3PAX9
A3PFF7
A3PFH6
A3PH07
A3PI00
A3PI15
A3PRU3
A3Q0H8
A3Q8T4
A3Q8T5
A3QC57
A3QHI0
A3QHI1
A3QHI2
A3QJC8
A3R4N1
A4FLG1
A4FND4
A4FZB0
A4FZX1
A4G262
A4G7M4
A4IQV4
A4IQV5
A4ISJ7
A4ITJ9
A4ITQ8
A4IXD7
A4IZ92
A4IZJ6
A4IZK5
A4IZK6
A4IZK8
A4J2F6
A4J2F8
A4J2F9
A4J7C9
A4J7D0
A4J9B1
A4JA69
A4JA70
A4JA71
A4JJG4
A4JJG5
A4JJG6
A4JKG7
A4LA70
A4Q9E5
A4Q9F1
A4Q9F3
A4QCW6
A4RPU0
A4SCK8
A4SDB4
A4SFY3
A4SG06
A4SG07
A4SHB7
A4SJN4
A4SP34
A4SP35
A4STG2
A4STG3
A4SVI6
A4T011
A4TA86
A4TA90
A4TGN6
A4TGN7
A4TIA5
A4TIA6
A4TIA7
A4TKZ1
A4TMW4
A4TNP0
A4TNP1
A4TNP2
A4TSC6
A4VFG6
A4VI36
A4VKC2
A4VRT4
A4VUM9
A4VX91
A4VX92
A4W0W9
A4W3J4
A4W3J5
A4W529
A4W572
A4W573
A4WDC0
A4WDE8
A4WE55
A4WE56
A4WE57
A4WGZ8
A4WUX2
A4WUY6
A4X6P4
A4XL61
A4XN72
A4XN73
A4XPI5
A4XPI6
A4XPI7
A4Y1A9
A4Y1B0
A4Y966
A4YAD8
A4YAD9
A4YAE0
A4YCC5
A4YHA3
A4YHB7
A4YW97
A4YXQ9
A4ZNR4
A4ZNR5
A5A6P5
A5A7I7
A5A7I8
A5CCC4
A5CT42
A5CU18
A5CVS6
A5CW91
A5CWI3
A5CYB7
A5D3W9
A5D9W9
A5DEF7
A5DNX8
A5DSB4
A5DWI6
A5EED4
A5EKI3
A5EMM2
A5EV42
A5EV43
A5EVR7
A5EYY8
A5EZ07
A5F0N6
A5F487
A5F5R7
A5FEF4
A5FMT0
A5FS31
A5FUJ7
A5G0E0
A5G7Q7
A5G7Q8
A5GCZ8
A5GF66
A5GIG4
A5GMN1
A5GPH4
A5GPL8
A5GWH2
A5GWN4
A5GWN5
A5GWT1
A5HBE1
A5HZP0
A5I526
A5I9T3
A5I9T5
A5I9T6
A5I9T7
A5IGI2
A5IGK7
A5IJ65
A5IKK4
A5IKK5
A5IKK7
A5IKK8
A5IKL0
A5IR11
A5IT63
A5IT64
A5IT65
A5IT93
A5IUQ8
A5IW37
A5IXK9
A5N4L2
A5N7P5
A5N934
A5PJM4
A5U3J3
A5U3J9
A5UBC1
A5UDE0
A5UDE3
A5UDI4
A5UFJ0
A5UI33
A5UI65
A5UI68
A5UMK4
A5UMW4
A5UQB7
A5V5D1
A5V9T6
A5VFX8
A5VIP9
A5VJI1
A5VPA5
A5VPA6
A5VPU7
A5VV25
A5VVL2
A5VWJ1
A5VWJ2
A5WA96
A5WA97
A5WG72
A5WH82
A6GXG2
A6GXW3
A6L091
A6L5K3
A6L6X5
A6L8T3
A6LBG7
A6LGR3
A6LKU9
A6LP67
A6LP69
A6LPL6
A6LUK9
A6NCE7
A6NGG8
A6NH57
A6NI79
A6PVC2
A6Q478
A6Q559
A6Q760
A6Q7H8
A6QFB6
A6QH79
A6QH81
A6QHA8
A6QIV7
A6QK99
A6QLI6
A6QNP9
A6QP35
A6RAY2
A6RPU4
A6S8E0
A6SDQ3
A6SV18
A6SV19
A6T0T6
A6T613
A6TCG5
A6TCJ1
A6TDR5
A6TDR6
A6TDR7
A6TFH4
A6TFH5
A6TFL2
A6TMY6
A6TQQ1
A6TSJ4
A6TU46
A6TZT7
A6U206
A6U207
A6U208
A6U237
A6U3J8
A6U4Z2
A6U6P3
A6U6Y8
A6U6Y9
A6U8Q3
A6U8Q4
A6UBM6
A6URK3
A6US04
A6UVV2
A6UX70
A6VEI3
A6VEI4
A6VEI5
A6VIK1
A6VJ27
A6VLE0
A6VLE1
A6VLV5
A6VP23
A6VXM6
A6VXM7
A6W1W3
A6W2P7
A6WF55
A6WH92
A6WH93
A6WR52
A6WSL1
A6WSL2
A6WSL3
A6WUG6
A6WW98
A6WYS5
A6X1Y9
A6X2G6
A6X2G7
A6X2G8
A6ZKM4
A6ZL22
A6ZRL7
A6ZSH9
A6ZXL1
A6ZZ19
A7E8H4
A7EWL8
A7F045
A7F9Y3
A7FCU5
A7FF19
A7FF20
A7FF21
A7FFS5
A7FFW1
A7FKL4
A7FKL5
A7FKL6
A7FP95
A7FP96
A7FRV3
A7FRV4
A7FTE0
A7FWM6
A7GB83
A7GB84
A7GCV1
A7GGI2
A7GSN6
A7GSN7
A7GSN8
A7GUH9
A7GV66
A7GX48
A7GZB9
A7H4C1
A7H4X6
A7HDC9
A7HDY8
A7HEI5
A7HJ69
A7HLP1
A7HLW9
A7HQX9
A7HQY0
A7I198
A7I3S9
A7I6J7
A7IHE9
A7IHF1
A7KAI3
A7KAL5
A7KAL9
A7MBJ2
A7MC22
A7MFA6
A7MFA8
A7MGY5
A7MH19
A7MID0
A7MKR9
A7MKS3
A7MR82
A7MR83
A7MR85
A7MS83
A7N1D8
A7N1D9
A7N212
A7N2P9
A7N2Q0
A7N5C3
A7N5C4
A7NAH6
A7NAH8
A7NAI8
A7NB66
A7NDM9
A7NIF2
A7TDU7
A7TIQ0
A7TJ85
A7TLD4
A7TQN1
A7UKV5
A7X019
A7X2R9
A7X2S0
A7X2S3
A7X2W2
A7X4V7
A7X6Z3
A7Y2W8
A7Y2X0
A7YT82
A7Z4X0
A7Z6M2
A7Z6M3
A7Z6M4
A7Z6U1
A7Z8J3
A7Z9Q9
A7ZDY6
A7ZFA4
A7ZI50
A7ZI51
A7ZI52
A7ZPZ4
A7ZQ24
A7ZR12
A7ZR13
A7ZR14
A7ZTA5
A7ZTA6
A7ZTH0
A7ZWV4
A7ZWV5
A7ZWV6
A8A359
A8A391
A8A444
A8A445
A8A446
A8A616
A8A617
A8A681
A8AD08
A8AD38
A8AJN0
A8APB1
A8APB3
A8APB4
A8ARE4
A8ARE6
A8ARK6
A8AVS4
A8AVS5
A8AXC8
A8EW78
A8EZU3
A8F071
A8F072
A8F2M5
A8F2Z1
A8F595
A8F8M6
A8F8M9
A8FF40
A8FF41
A8FFB1
A8FH75
A8FIC1
A8FKI9
A8FLD3
A8FP54
A8FPE0
A8FSQ9
A8FZK4
A8FZK5
A8FZK6
A8G2R8
A8G5W1
A8G7H4
A8G7J2
A8G7T9
A8G7U0
A8GBX7
A8GBX8
A8GBX9
A8GHZ4
A8GI38
A8GIR9
A8GIS0
A8GIS1
A8GLC6
A8GPR4
A8GQ64
A8GQ65
A8GTI9
A8GU09
A8GUH4
A8GUQ3
A8GUQ4
A8GYE8
A8GYP8
A8H1Q0
A8H7S9
A8H7T0
A8H7T1
A8HT29
A8J9T5
A8LFB7
A8LIH2
A8LIH3
A8LS45
A8M1D3
A8MBA2
A8MEG4
A8MEG5
A8MEG7
A8MG73
A8MGL7
A8MTJ3
A8MTY7
A8MVA2
A8MXZ3
A8NSD1
A8WG57
A8Y987
A8YVM4
A8YY80
A8Z1D8
A8Z474
A8Z476
A8Z4A4
A8Z5A4
A8ZTV3
A9A0L5
A9A3Y9
A9A6Q7
A9A885
A9ACU3
A9ACU4
A9ACU5
A9AMZ9
A9AN00
A9AN01
A9AR24
A9AYB7
A9B2Q5
A9B2Q6
A9BBH9
A9BDM9
A9BG54
A9BIK8
A9BXZ7
A9BXZ8
A9CHM9
A9CK39
A9FQM4
A9GPH2
A9GUD0
A9I292
A9I7K9
A9I7L6
A9IVC5
A9IWV1
A9JR22
A9JR44
A9JTH1
A9KBN4
A9KBT7
A9KBT8
A9KC18
A9KC19
A9KC20
A9KET6
A9KJ36
A9KQK0
A9KSH6
A9KU83
A9KU84
A9KWY0
A9KYJ6
A9L330
A9L331
A9L332
A9LYX4
A9M125
A9M127
A9M1P7
A9M2B7
A9M8H7
A9M9H7
A9M9H8
A9M9H9
A9MAE5
A9MC11
A9MCM7
A9MGW0
A9MHI3
A9MKQ8
A9MLF6
A9MLF8
A9MRH0
A9MRH1
A9MRH2
A9MUU1
A9MVL0
A9N0W4
A9N1W0
A9N3N1
A9N3N2
A9N3N3
A9N8T8
A9NA21
A9NA76
A9NA77
A9NA78
A9NB98
A9NB99
A9NEA9
A9R3Y7
A9R4F9
A9R4G0
A9R4K6
A9R4K7
A9R4K8
A9R685
A9R8C1
A9RHW6
A9RHX1
A9SMC8
A9SME1
A9VH10
A9VH11
A9VH12
A9VNZ4
A9VSB4
A9VYW6
A9W103
A9WI58
A9WVV8
A9WZ23
B0B7J8
B0B804
B0B923
B0BBR3
B0BC69
B0BLK0
B0BLK7
B0BLK9
B0BSL4
B0BSX2
B0BSX5
B0BTB3
B0BV27
B0BVK1
B0C921
B0CD57
B0CEI9
B0CEQ4
B0CK89
B0CKN3
B0CKN4
B0CKN5
B0CL90
B0DK57
B0G194
B0JLR5
B0JPX8
B0JSD7
B0JYW5
B0K241
B0K242
B0K631
B0K742
B0KD95
B0KD96
B0KF22
B0KF23
B0KN18
B0KN19
B0M3E4
B0R5J9
B0R5Y6
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B9MAC8
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B9MR57
C0LGQ9
C0M6L7
C0M953
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C0MF11
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C0ZL15
C1APA3
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C1C870
C1C871
C1CE16
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C1CF58
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C1CQP3
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C1CRE4
C1CYT8
C1D0F6
C1D0F7
C1D195
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C1DD72
C1DEQ3
C1DFV1
C1ERU8
C1ERU9
C1ERV0
C1EY77
C1F0N9
C1F1J0
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C1F933
C1F934
C1F935
C1FTF1
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C3MQN2
C3MUU8
C3MUU9
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C3N5G1
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C3N6F2
C3NE25
C3NE26
C3NEW0
C3NGT4
C3NHN7
C3NHN8
C3P1G5
C3P8D3
C3P8D4
C3P8D5
C3PDM2
C3PHK3
C3PHK4
C3PLL9
C3PLY4
C3PLY5
C4K1H9
C4K2V3
C4K2V4
C4K459
C4K460
C4KH27
C4KH28
C4KHW7
C4L762
C4L763
C4LAE6
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C4XS53
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C4YNP4
C4Z1I4
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C4ZXC6
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C5A0H5
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C5CF44
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C5CRW8
C5D4A1
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C5XNN6
C6A317
C6BV68
C6C0V0
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C6D8X0
C6D8X1
C6DC10
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C6DII7
C6DII8
C6DKY4
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C6DYX1
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C6E348
C6FX52
C7GQJ1
C7GS61
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C8ZGM3
C9JFL3
C9XIS5
C9YHW1
D3DKC4
D4A5C3
D4A7N1
D4AIF1
D4AP52
D4DD24
E3JV98
E3PQQ8
E9Q9A9
F1LM93
F1MM41
F1N3B8
F1RDG9
F4HW02
F4HX15
F4I114
F5HHY1
F5HI87
F6H7K5
F6H9A9
F7EP40
G1UBC2
G2JZ41
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G2JZ43
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G2TRK9
G3XD12
G3XD67
G5EAZ2
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G5ECT0
G5EG88
H2A0L9
H3BQB6
J9N5G7
K4RNX9
K9NBS6
O00408
O00909
O01391
O02036
O02604
O04121
O04278
O04279
O05156
O07051
O08370
O08374
O08545
O08632
O08633
O08640
O08697
O08749
O08884
O08957
O09005
O09163
O12157
O12158
O12160
O12165
O13055
O13315
O13425
O13426
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> <Last Modified>
03 Aug 2012

$$$$

CDK    2/12/10,15:26

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   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0 
 16  1  1  0  0  0  0 
 12  1  2  0  0  0  0 
  2  3  2  0  0  0  0 
 42  2  1  0  0  0  0 
 24  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4 13  2  0  0  0  0 
 18  4  1  0  0  0  0 
  5  6  2  0  0  0  0 
 13  5  1  0  0  0  0 
 27  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 14  1  0  0  0  0 
  7 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 33  8  2  0  0  0  0 
 14  8  1  0  0  0  0 
 10  9  2  0  0  0  0 
 15 10  1  0  0  0  0 
 30 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 15 11  2  0  0  0  0 
 22 11  1  0  0  0  0 
 24 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 18 27  2  0  0  0  0 
 18 19  1  0  0  0  0 
 20 33  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 30  2  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 37  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 40  1  0  0  0  0 
 37 36  1  0  0  0  0 
 37 38  2  0  0  0  0 
 40 39  1  0  0  0  0 
 40 41  2  0  0  0  0 
M  CHG  1  36  -1
M  CHG  1  39  -1
M  END
> <ChEBI ID>
CHEBI:57306

> <ChEBI Name>
protoporphyrin(2-)

> <Star>
3

> <Definition>
The dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups.

> <SMILES>
Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O

> <InChI>
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <InChIKey>
KSFOVUSSGSKXFI-UJJXFSCMSA-L

> <Formulae>
C34H32N4O4

> <Charge>
-2

> <Mass>
560.64230

> <IUPAC Names>
7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoate

> <Synonyms>
protoporphyrin IX

> <Beilstein Registry Numbers>
3897489
9313467

> <IntEnz Database Links>
EC 1.3.3.4
EC 1.3.5.3
EC 4.99.1.1
EC 6.6.1.1

> <PubChem Database Links>
92741161

> <Rhea Database Links>
RHEA:13961
RHEA:22584
RHEA:25576
RHEA:27409
RHEA:30575

> <UniProt Database Links>
A0AJ02
A0AJ05
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A0AJD9
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A8F0B2
A8F0B3
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A8FBM6
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A8H164
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A8LCD0
A8LDG7
A8LIJ7
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A8M6S5
A8M919
A8MAH6
A8MDU3
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A8MGE4
A8MGY8
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A8Z1R1
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A9A1A1
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A9B543
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A9B550
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A9N336
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A9N9K1
A9NA93
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A9VI99
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A9VSS7
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A9WIS6
A9WIS7
A9WPH1
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B0B858
B0B8N8
B0B8X3
B0B9W0
B0BAB7
B0BAK2
B0BBJ0
B0BCC3
B0BRF0
B0BS17
B0BTL7
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B0U328
B0U456
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B0U6C5
B0US07
B0UST3
B0UU02
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B0VLE0
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B0VU92
B0VUQ9
B1HUT1
B1HVD3
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B1HVD8
B1I4J1
B1I4L1
B1I4L8
B1IBG8
B1IHD1
B1IQI6
B1IU83
B1IUQ0
B1IWM6
B1IZB9
B1J1V2
B1J1Y6
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B1JER5
B1JHN0
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B1JK22
B1JPE6
B1JSJ6
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> <Last Modified>
02 May 2014

$$$$

Marvin  04151009322D          

 54 56  0  0  0  0            999 V2000
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   -0.0345    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.1024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8595    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.1024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.9274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.9274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -1.0213    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.0213    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1035   -1.0213    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -1.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    2.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095    1.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.7852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -4.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2379   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 25  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  2  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  4  27  -1  29  -1  34  -1  35  -1
M  END
> <ChEBI ID>
CHEBI:57344

> <ChEBI Name>
3-methylbut-2-enoyl-CoA(4-)

> <Star>
3

> <Definition>
An acyl-CoA(4<minus/>) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions.

> <InChIKey>
BXIPALATIYNHJN-ZMHDXICWSA-J

> <InChI>
InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1

> <SMILES>
CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <Formulae>
C26H38N7O17P3S

> <Charge>
-4

> <Mass>
845.60300

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}

> <Synonyms>
3-methylbut-2-enoyl-CoA
3-methylbut-2-enoyl-CoA tetraanion
3-methylbut-2-enoyl-coenzyme A(4-)

> <IntEnz Database Links>
EC 1.3.8.4
EC 1.3.99.10
EC 6.4.1.4

> <PubChem Database Links>
92741196

> <Rhea Database Links>
RHEA:12276
RHEA:13589
RHEA:31063
RHEA:31079

> <UniProt Database Links>
P12007
P26440
P34275
P34385
Q2QMG2
Q3SZI8
Q3ULD5
Q42523
Q42777
Q54KE6
Q5I0C3
Q5RBD5
Q5XIT9
Q75IM9
Q8T2J9
Q96RQ3
Q99MR8
Q9FS87
Q9HCC0
Q9JHI5
Q9LDD8
Q9SWG0
Q9V9A7

> <Last Modified>
25 Jun 2015

$$$$

CDK    2/12/10,15:26

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   15.7725  -19.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1051  -18.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5176  -19.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4376  -19.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6926  -19.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0025  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123  -23.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834  -23.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979  -22.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2076  -21.3309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -22.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5571  -18.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1703  -19.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8927  -18.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3136  -18.9383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841  -23.0948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6275  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0564  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4854  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9143  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1986  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986  -24.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  3  6  1  6  0  0  0 
  4 32  1  1  0  0  0 
  5  4  1  0  0  0  0 
  5 33  1  6  0  0  0 
  9  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 48  1  0  0  0  0 
 10  9  1  0  0  0  0 
 13 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 16 14  1  0  0  0  0 
 16 15  2  0  0  0  0 
 16 21  1  0  0  0  0 
 19 17  1  0  0  0  0 
 17 23  1  0  0  0  0 
 19 18  1  0  0  0  0 
 21 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  6  0  0  0 
 23 30  1  0  0  0  0 
 30 24  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
 32 25  1  0  0  0  0 
 30 26  2  0  0  0  0 
 30 27  1  0  0  0  0 
 31 28  2  0  0  0  0 
 31 29  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 34  1  0  0  0  0 
 36 35  1  0  0  0  0 
 36 37  2  0  0  0  0 
 39 38  1  0  0  0  0 
 40 38  1  0  0  0  0 
 41 39  2  0  0  0  0 
 42 39  1  0  0  0  0 
 43 40  2  0  0  0  0 
 44 41  1  0  0  0  0 
 43 41  1  0  0  0  0 
 45 42  2  0  0  0  0 
 46 44  2  0  0  0  0 
 47 44  1  0  0  0  0 
 46 45  1  0  0  0  0 
 48 60  1  0  0  0  0 
 60 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 60 61  2  0  0  0  0 
M  CHG  1  27  -1
M  CHG  1  29  -1
M  CHG  1  34  -1
M  CHG  1  35  -1
M  END
> <ChEBI ID>
CHEBI:57375

> <ChEBI Name>
lauroyl-CoA(4-)

> <Star>
3

> <Definition>
An acyl-CoA(4<minus/>) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3.

> <SMILES>
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1

> <InChIKey>
YMCXGHLSVALICC-GMHMEAMDSA-J

> <Formulae>
C33H54N7O17P3S

> <Charge>
-4

> <Mass>
945.80500

> <IUPAC Names>
3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)

> <Synonyms>
dodecanoyl-CoA
dodecanoyl-CoA(4-)
dodecanoyl-coenzyme A(4-)
lauroyl-CoA tetraanion
lauroyl-coenzyme A(4-)

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 2.3.3.2
EC 2.3.3.4

> <PubChem Database Links>
92741225

> <Rhea Database Links>
RHEA:10364
RHEA:16605
RHEA:30135
RHEA:31039
RHEA:31091
RHEA:33623
RHEA:35679
RHEA:35727
RHEA:37515
RHEA:37591
RHEA:37639
RHEA:37679
RHEA:37683
RHEA:38063
RHEA:40099
RHEA:40107
RHEA:40171
RHEA:40279
RHEA:41039
RHEA:41055
RHEA:43368
RHEA:43460
RHEA:43640
RHEA:44136
RHEA:44384
RHEA:44964
RHEA:45408
RHEA:47296

> <Last Modified>
21 Jan 2016

$$$$

Marvin  04281012212D          

 51 53  0  0  0  0            999 V2000
   22.5785   -2.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9111   -2.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3236   -3.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2436   -2.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4986   -3.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8085   -4.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8328   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5756   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183   -7.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4039   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6894   -7.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1467   -5.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4039   -5.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1467   -4.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7178   -4.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4322   -4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8612   -3.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7342   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1467   -3.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4322   -3.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7177   -3.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5756   -3.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2256   -3.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8756   -3.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4006   -2.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4006   -3.8409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0506   -2.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0506   -3.8409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.4006   -3.0159    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0506   -3.0159    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4590   -2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0136   -4.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1886   -4.9646    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8386   -4.9646    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0136   -4.9646    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0136   -5.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3631   -2.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9763   -2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6987   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6907   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9763   -3.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5192   -1.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4052   -2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6908   -4.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4052   -3.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1196   -2.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2901   -6.7285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0046   -7.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0046   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7191   -6.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  4  27  -1  29  -1  34  -1  35  -1
M  END
> <ChEBI ID>
CHEBI:57376

> <ChEBI Name>
formyl-CoA(4-)

> <Star>
3

> <Definition>
Tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions.

> <InChIKey>
SXMOKYXNAPLNCW-GORZOVPNSA-J

> <SMILES>
[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-4/t12-,15-,16-,17+,21-/m1/s1

> <Formulae>
C22H32N7O17P3S

> <Charge>
-4

> <Mass>
791.51200

> <IUPAC Names>
3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)

> <Synonyms>
formyl-CoA

> <IntEnz Database Links>
EC 2.8.3.16
EC 3.1.2.10
EC 4.1.1.8
EC 4.1.2.n2

> <PubChem Database Links>
92741226

> <Rhea Database Links>
RHEA:16545
RHEA:19333
RHEA:19741
RHEA:25355
RHEA:25375
RHEA:25379

> <UniProt Database Links>
A1ADQ1
A4YXN2
A5EGD7
A7ZPI2
A8A2M8
B1IX88
B1LMH0
B1X9P6
B2TWX3
B3QBS6
B5YYX4
B6I6S5
B6JE29
B7LBS7
B7M6P3
B7MH34
B7MY33
B7N5X4
B7NPQ8
B7UG84
C4ZVR1
O06644
O87838
P0AFI0
P0AFI1
P39994
P40149
P69902
P69903
Q07Q82
Q0JMH0
Q0T2C3
Q0TF87
Q139H7
Q1R8Z2
Q217M3
Q2IUI7
Q31Y97
Q32DG9
Q3YZF6
Q54DA9
Q6N8F8
Q82M40
Q89QH2
Q8CHM7
Q8FFE8
Q8XBR7
Q9LF46
Q9QXE0
Q9UJ83
Q9Y7M1

> <Last Modified>
07 Jul 2014

$$$$

CDK    2/12/10,15:26

 56 58  0  0  0  0  0  0  0  0999 V2000
   27.3296   -1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6622   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0747   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9947   -1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2497   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5596   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5839   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8694   -5.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4405   -5.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -2.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4689   -2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4853   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4688   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9767   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2101   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9397   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5897   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -3.2835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -4.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1142   -0.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4498    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4418   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -2.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2703   -0.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4419   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8707   -0.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0412   -5.0474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4701   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1846   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8991   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6135   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6135   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3280   -5.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0 
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  3  6  1  6  0  0  0 
  4 32  1  1  0  0  0 
  5  4  1  0  0  0  0 
  5 33  1  6  0  0  0 
  9  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 48  1  0  0  0  0 
 10  9  1  0  0  0  0 
 13 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 16 14  1  0  0  0  0 
 16 15  2  0  0  0  0 
 16 21  1  0  0  0  0 
 19 17  1  0  0  0  0 
 17 23  1  0  0  0  0 
 19 18  1  0  0  0  0 
 21 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  6  0  0  0 
 23 30  1  0  0  0  0 
 30 24  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
 32 25  1  0  0  0  0 
 30 26  2  0  0  0  0 
 30 27  1  0  0  0  0 
 31 28  2  0  0  0  0 
 31 29  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 34  1  0  0  0  0 
 36 35  1  0  0  0  0 
 36 37  2  0  0  0  0 
 39 38  1  0  0  0  0 
 40 38  1  0  0  0  0 
 41 39  2  0  0  0  0 
 42 39  1  0  0  0  0 
 43 40  2  0  0  0  0 
 44 41  1  0  0  0  0 
 43 41  1  0  0  0  0 
 45 42  2  0  0  0  0 
 46 44  2  0  0  0  0 
 47 44  1  0  0  0  0 
 46 45  1  0  0  0  0 
 48 52  1  0  0  0  0 
 52 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 55  1  0  0  0  0 
 52 53  2  0  0  0  0 
 55 54  2  0  0  0  0 
 55 56  1  0  0  0  0 
M  CHG  1  27  -1
M  CHG  1  29  -1
M  CHG  1  34  -1
M  CHG  1  35  -1
M  CHG  1  56  -1
M  END
> <ChEBI ID>
CHEBI:57378

> <ChEBI Name>
glutaryl-CoA(5-)

> <Star>
3

> <Definition>
An acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.

> <SMILES>
CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O

> <InChIKey>
SYKWLIJQEHRDNH-CKRMAKSASA-I

> <InChI>
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,19-,20-,21+,25-/m1/s1

> <Formulae>
C26H37N7O19P3S

> <Charge>
-5

> <Mass>
876.59400

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxylatobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

> <Synonyms>
4-carboxylatobutanoyl-CoA(5-)
glutaryl-CoA
glutaryl-CoA pentaanion
glutaryl-coenzyme A(5-)

> <IntEnz Database Links>
EC 1.3.8.6
EC 1.3.99.32
EC 1.3.99.7
EC 6.2.1.6

> <PubChem Database Links>
92741228

> <Rhea Database Links>
RHEA:13389
RHEA:14169
RHEA:20589
RHEA:30795
RHEA:30847
RHEA:40315
RHEA:40575
RHEA:47420

> <UniProt Database Links>
A2VCW9
A2XNR6
A2XQV4
A8E657
C3UVB0
O94681
P0AFG6
P0AFG7
P0CN60
P0CN61
P11179
P13803
P13804
P16263
P19262
P20708
P31051
P36957
P38117
P42940
P45131
P45302
P52993
P57389
P78790
P81140
P81896
P83708
P86219
Q01205
Q12480
Q1RHI5
Q20772
Q2FH26
Q2FYM2
Q2KHZ9
Q2KJE4
Q2TBV3
Q2YY06
Q49XM4
Q4L6C3
Q4UKI7
Q54FD7
Q54R47
Q54YZ4
Q5E9N4
Q5HG07
Q5HPC7
Q5RC31
Q5RFK0
Q5Y223
Q60759
Q64602
Q68FU3
Q68FU4
Q68XI8
Q6FYD4
Q6G9E9
Q6GGZ6
Q6UAQ8
Q75LJ3
Q7A5N4
Q7F9U3
Q7TNE1
Q869Y7
Q89AJ6
Q8CSL9
Q8GCY1
Q8H107
Q8HXX8
Q8HXY0
Q8J112
Q8K9N2
Q8N5Z0
Q8N9L9
Q8NWR7
Q90512
Q92947
Q92J43
Q93615
Q96329
Q99K67
Q99LC5
Q99U75
Q9C6I6
Q9D2G2
Q9DCW4
Q9FLQ4
Q9HAC7
Q9I3D2
Q9LSW8
Q9N0F1
Q9SMZ4
Q9UDR5
Q9UTH2
Q9WVM8
Q9ZDY4

> <Last Modified>
12 Nov 2014

$$$$

CDK    2/12/10,15:26

 65 67  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  6  0  0  0 
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M  CHG  1  27  -1
M  CHG  1  29  -1
M  CHG  1  34  -1
M  CHG  1  35  -1
M  END
> <ChEBI ID>
CHEBI:57379

> <ChEBI Name>
palmitoyl-CoA(4-)

> <Star>
3

> <Definition>
Tetraanion of palmitoyl-CoA arising from deprotonation of phosphate and diphosphate functions.

> <InChI>
InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1

> <SMILES>
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChIKey>
MNBKLUUYKPBKDU-BBECNAHFSA-J

> <Formulae>
C37H62N7O17P3S

> <Charge>
-4

> <Mass>
1001.91100

> <IUPAC Names>
3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)

> <Synonyms>
hexadecanoyl-CoA

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.14.19.32
EC 1.2.1.42
EC 1.2.1.n2
EC 2.3.1.123
EC 2.3.1.139
EC 2.3.1.21
EC 2.3.1.225
EC 2.3.1.50
EC 3.1.2.2

> <PubChem Database Links>
92741229

> <Rhea Database Links>
RHEA:12661
RHEA:14761
RHEA:15217
RHEA:16645
RHEA:16685
RHEA:19705
RHEA:27270
RHEA:30747
RHEA:30751
RHEA:33315
RHEA:34107
RHEA:34535
RHEA:35279
RHEA:35315
RHEA:35723
RHEA:35851
RHEA:35855
RHEA:35859
RHEA:35863
RHEA:35871
RHEA:35903
RHEA:35983
RHEA:36007
RHEA:36143
RHEA:36315
RHEA:36539
RHEA:36683
RHEA:36687
RHEA:36931
RHEA:37023
RHEA:37143
RHEA:37383
RHEA:37415
RHEA:37511
RHEA:37527
RHEA:37655
RHEA:37691
RHEA:37755
RHEA:37767
RHEA:37803
RHEA:37807
RHEA:37811
RHEA:37819
RHEA:37839
RHEA:37843
RHEA:38071
RHEA:38163
RHEA:38167
RHEA:38171
RHEA:38175
RHEA:38211
RHEA:38299
RHEA:38631
RHEA:40167
RHEA:40715
RHEA:41035
RHEA:42236
RHEA:42592
RHEA:42792
RHEA:43040
RHEA:43448
RHEA:43648
RHEA:43680
RHEA:44052
RHEA:44056
RHEA:44060
RHEA:44064
RHEA:44096
RHEA:44112
RHEA:44116
RHEA:44120
RHEA:44124
RHEA:44260
RHEA:44268
RHEA:44296
RHEA:44396
RHEA:46072
RHEA:46244
RHEA:46248

> <UniProt Database Links>
A0PK84
A1A4L1
A1ZAI3
A1ZAI5
A2VDT6
B3DN87
B9TSP7
C8VCL4
E1BLT8
F1LN46
O00154
O15269
O15270
O35704
O54694
O54695
O55137
O55171
O59682
O60069
O74384
O80685
O88267
P0C7U3
P0CS66
P0CS67
P0CS68
P0CS69
P18886
P23786
P25045
P32198
P39010
P40970
P41903
P42836
P48241
P49753
P50416
P52825
P59267
P59268
P80250
P91079
P97363
P97742
Q03289
Q04629
Q06551
Q08891
Q09701
Q09925
Q0P5J1
Q0VC89
Q0WQK2
Q0WRB0
Q10P01
Q12006
Q12013
Q14032
Q14AK4
Q1PEI6
Q20375
Q2HJ95
Q2KJB7
Q2R3K3
Q2TGI5
Q2TGI8
Q2TGJ1
Q2TGJ4
Q2THW7
Q2THW8
Q2THW9
Q2THX0
Q2THX1
Q39152
Q3EBC2
Q3EC11
Q3MHG1
Q3UUI3
Q4I1J3
Q4I2M7
Q4I8B6
Q4IA62
Q4IMZ7
Q4P6L3
Q4PE27
Q4R690
Q4R7E2
Q4WC37
Q4WN54
Q4WUK1
Q4WWN2
Q4WZL8
Q4X251
Q500Z2
Q52T38
Q54EX5
Q54VH7
Q550R7
Q552M6
Q554E7
Q555N7
Q557H5
Q55FL5
Q566R0
Q58CU4
Q58DA8
Q58DK1
Q58DT3
Q59NR8
Q59QL0
Q5A861
Q5ADN9
Q5AGV7
Q5AL27
Q5B0V6
Q5B3W7
Q5B433
Q5BC23
Q5BD15
Q5FVR1
Q5FWL7
Q5JK39
Q5M757
Q5NVB9
Q5PNZ1
Q5R5J8
Q5R834
Q5R838
Q5R9T5
Q5RB84
Q5REH2
Q5T1C6
Q5U3U3
Q5W0Z9
Q5Y5T1
Q5Y5T2
Q5Y5T3
Q5Y5T5
Q5ZM72
Q60HD1
Q60HG9
Q63276
Q63704
Q64559
Q66H50
Q68Y62
Q6BHT4
Q6BLY8
Q6BMV2
Q6BP23
Q6BP80
Q6BP97
Q6C4W5
Q6C520
Q6C7D1
Q6C7Q0
Q6C890
Q6CG20
Q6CJC5
Q6CPU8
Q6CQB5
Q6CRV3
Q6CUB5
Q6DGF5
Q6DR03
Q6F7B8
Q6FJ70
Q6FMP5
Q6FSS4
Q6FVE6
Q6FW70
Q6FXC6
Q6GLK2
Q6IR37
Q6K8E7
Q6P4X5
Q6Q2Z6
Q6UX98
Q6ZUV0
Q74ZZ2
Q750R7
Q755Y0
Q75AW7
Q75CB4
Q75D19
Q76IC6
Q7G4P2
Q7RWM9
Q7S3M5
Q7S7C5
Q7SCY6
Q7SFL7
Q7TNT2
Q7XA86
Q7Z8U2
Q7ZXE1
Q7ZXF5
Q80TN5
Q810M5
Q86A83
Q86TX2
Q875M2
Q875S9
Q876A6
Q876L4
Q876L5
Q88QS0
Q8BG54
Q8BGD5
Q8BGJ0
Q8BQQ1
Q8BWN8
Q8HY46
Q8IUH4
Q8IUH5
Q8IVQ6
Q8IYP9
Q8IZN3
Q8L5Y5
Q8N1Q8
Q8N966
Q8N9L9
Q8R0N9
Q8R173
Q8RYL0
Q8RYL1
Q8T2Q0
Q8TCG5
Q8VC90
Q8VDZ4
Q8VYP5
Q8VYS8
Q8WTX9
Q8WVX9
Q8WVZ1
Q91V12
Q91WU6
Q91X34
Q922J9
Q923G5
Q924X2
Q92523
Q93MW7
Q93VV0
Q93ZB9
Q94C49
Q94IB8
Q960W6
Q969W1
Q96GR4
Q96K12
Q96MV8
Q9C0B5
Q9C0W9
Q9C533
Q9CPV7
Q9CQJ0
Q9CWU2
Q9D270
Q9D6H5
Q9ESG8
Q9FLM3
Q9FMQ9
Q9H6R6
Q9H8X9
Q9JKR5
Q9LIE4
Q9LIH7
Q9LSZ9
Q9LXN3
Q9M115
Q9M1K5
Q9M304
Q9M306
Q9NPG8
Q9NUE0
Q9NUV7
Q9NXF8
Q9NYG2
Q9QYR7
Q9QYR9
Q9SB58
Q9UIJ5
Q9ULC8
Q9UVH3
Q9XVI6
Q9Y397

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  07071010092D          

 34 37  0  0  1  0            999 V2000
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   13.2874   -2.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7164   -2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4309   -1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1452   -2.9756    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0019   -3.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1454   -0.5006    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0006   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4295   -5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4295   -4.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7151   -5.8629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0006   -5.4504    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2860   -6.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -5.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714   -7.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -7.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570   -5.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570   -6.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150   -6.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424   -7.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -4.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765   -6.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  3  2  0  0  0  0
  3  8  1  0  0  0  0
  6  4  1  0  0  0  0
  4  8  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
 21  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 16  9  1  0  0  0  0
 15 10  1  0  0  0  0
 13 10  2  0  0  0  0
 18 10  1  0  0  0  0
 14 12  1  0  0  0  0
 12 17  1  1  0  0  0
 15 14  1  0  0  0  0
 19 23  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 22 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 30 25  1  0  0  0  0
 29 26  2  0  0  0  0
 31 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 22 34  1  6  0  0  0
M  CHG  3  16  -1  18  -1  23   1
M  END
> <ChEBI ID>
CHEBI:57455

> <ChEBI Name>
(6R)-5,10-methenyltetrahydrofolate

> <Star>
3

> <Definition>
A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6<stereo>R</stereo>)-5,10-methenyltetrahydrofolic acid.

> <InChIKey>
MEANFMOQMXYMCT-OLZOCXBDSA-M

> <SMILES>
[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O

> <InChI>
InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1

> <Formulae>
C20H20N7O6

> <Charge>
-1

> <Mass>
454.41610

> <IUPAC Names>
N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamate

> <Synonyms>
5,10-methenyltetrahydrofolate

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.5.1.15
EC 1.5.1.5
EC 3.5.4.9
EC 4.1.99.3
EC 4.3.1.4
EC 6.3.3.2

> <PubChem Database Links>
99319146

> <Rhea Database Links>
RHEA:10488
RHEA:22736
RHEA:22812
RHEA:22892
RHEA:23700
RHEA:31131
RHEA:34767

> <UniProt Database Links>
A0AIG1
A0B8J7
A0JTZ0
A0K8R4
A0KJD4
A0KYM1
A0LE04
A0LLR2
A0LRU9
A0M554
A0PNP3
A0Q0A0
A0Q505
A0QKM1
A0QSY5
A0RIH3
A0RQ49
A0RTU3
A1A171
A1A8J4
A1AL91
A1AXA0
A1B5A7
A1BBS1
A1BF67
A1JNX2
A1K589
A1KP49
A1KWF4
A1R228
A1R451
A1RL91
A1RQQ5
A1S4X3
A1SED2
A1SMP7
A1SUX5
A1T5D0
A1TPZ6
A1U1Q5
A1UC75
A1URL6
A1V5P2
A1VGV4
A1VN60
A1VZJ8
A1W7S2
A1WJ68
A1WUN4
A2BRP7
A2BX55
A2C3L3
A2C873
A2RDM9
A2RLU5
A2RVV7
A2SAQ8
A2SHP8
A3CLQ4
A3CWL0
A3D303
A3DEE6
A3M846
A3MLB7
A3MXE6
A3N0Q7
A3NBC0
A3NX53
A3PDH3
A3PM50
A3PVV6
A3QFX8
A4FI92
A4FP42
A4G352
A4IQS0
A4IYR4
A4J3F5
A4JG19
A4QBY8
A4SER8
A4SNM0
A4SWT5
A4TET2
A4TP60
A4VL74
A4VTM4
A4VZV9
A4W7J0
A4WMX1
A4WQ13
A4X776
A4XBC7
A4XLE0
A4XTZ3
A4XXZ2
A4XY05
A4Y5I0
A4YK09
A5CF58
A5CU17
A5CVZ6
A5D323
A5E8S0
A5EX57
A5F6V4
A5FNE3
A5FRF1
A5G1W5
A5GAM5
A5GM31
A5GRZ3
A5I112
A5IBF0
A5ILJ9
A5IRV0
A5N5B5
A5U830
A5UAS4
A5UHL4
A5V1H2
A5V4U1
A5V807
A5VAA8
A5VKR7
A5VV73
A5W638
A5WGG4
A6GZM5
A6L2G2
A6L8J2
A6LP88
A6LU44
A6Q2W6
A6Q815
A6QFS2
A6SVR5
A6T5R4
A6TPR4
A6U0N1
A6U669
A6UB98
A6V726
A6VMD8
A6W1T1
A6WF54
A6WLP9
A6X610
A7FL44
A7FT56
A7GCL0
A7GSJ9
A7GXK2
A7H3N3
A7HDC5
A7HMQ2
A7HSV9
A7I254
A7IAE1
A7MJZ6
A7MT09
A7NA91
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A7Z6J9
A7ZCH3
A7ZIT8
A7ZXI3
A8AJS4
A8AW32
A8ESH8
A8EYV5
A8F1N1
A8F7D6
A8FF15
A8FLR4
A8FTH7
A8G5D8
A8GAY2
A8GNK0
A8GS71
A8GW74
A8H616
A8I5P5
A8L893
A8LIR3
A8LWI0
A8M449
A8MKZ5
A8YVX0
A8Z1K5
A8ZTQ4
A9A4N5
A9AGS9
A9AZP9
A9BB39
A9BIV9
A9BWT7
A9GW22
A9HEL1
A9IQD2
A9ISZ5
A9KGQ5
A9KLS3
A9KWH5
A9M068
A9MC67
A9MLA4
A9MW26
A9NB47
A9NE96
A9R256
A9VGW3
A9WJ10
A9WM40
A9WZ75
B0B9I6
B0BB65
B0BPI2
B0BXN7
B0C3J3
B0JUP8
B0KJG3
B0KLM9
B0RDR2
B0RSB3
B0S8U6
B0SRN4
B0T3F7
B0TFC9
B0TLV1
B0U009
B0USU2
B1HRX9
B1IIW9
B1IZ72
B1J675
B1JHI9
B1JV19
B1KLT9
B1KZC8
B1LAQ6
B1LKE8
B1MG21
B1N044
B1W3N7
B1WRW8
B1XGC7
B1XUA6
B1YBM2
B1YLQ1
B1YT42
B1ZYH0
B2A532
B2G850
B2GD67
B2GM30
B2HDR8
B2J442
B2K7N4
B2KB67
B2S3X1
B2SAP4
B2SF67
B2SLG3
B2T5N8
B2TRN5
B2TTB0
B2UFY4
B2UM17
B2V4R7
B2V9R3
B2VBD1
B3CLT4
B3CTT4
B3DSS3
B3ECA6
B3EJG9
B3ESU1
B3GXP3
B3PHG5
B3PMJ8
B3QA91
B3QUL4
B3R4L6
B3WEY4
B4EDU1
B4F1G5
B4RE11
B4RQN5
B4RV70
B4S820
B4SGR4
B4SXP7
B4TA94
B4TN64
B4U1W4
B4U8W9
B5BCZ5
B5EJA0
B5EYE2
B5FG69
B5FLQ2
B5QUV5
B5R6X5
B5XM84
B5Y0K4
B5Y9D1
B5YA73
B5YJV1
B5YPP4
B6EIM4
B6I0H4
B6IVC0
B6J1Z2
B6J5U6
B6JAU5
B6YRQ9
B7GHF9
B7GT00
B7HB52
B7HNU4
B7IF42
B7IXH2
B7J0W5
B7JBX9
B7JM32
B7JVV5
B7KEP3
B7L7F6
B7LJI7
B7M4N2
B7ME52
B7MRJ2
B7N983
B7NL23
B7UKK6
B7VB83
B7VL71
B8CRF9
B8D2H8
B8DFW8
B8DMA9
B8DUV2
B8E335
B8E5F1
B8F605
B8FLE5
B8GC39
B8GG34
B8GNT6
B8H4A3
B8HXS0
B8I761
B8J466
B8ZUV4
B9DQ45
B9DUU0
B9EAY2
B9IXH4
B9KLK2
B9KZ23
B9L952
B9LD23
B9M769
B9MIU6
C0M7V0
C0MD36
C0PVJ3
C0QAY0
C0R292
C0R2N7
C0RLT3
C0ZC05
C1AHH2
C1D5X9
C1DHE7
C1ERQ4
C1F683
C1FKP7
C1L2R6
C3KT80
C3LJV5
C3P7W0
C3PLA3
C3PNI9
C4K0H2
C4K7E4
C4L3F6
C4LG01
C4XLR8
C4ZBG7
C4ZUX7
C5B8V3
C5BI30
C5C958
C5CI88
C5CXD8
C6BSL6
C6DAX0
D3YZG8
D3ZUA0
F6ZFR0
O32879
O43007
O51057
O65269
O65271
O67736
O68031
O77059
O83714
O84081
O88618
O95954
O96553
P00914
P05066
P05327
P07245
P09440
P0A825
P0C277
P0DF88
P0DF89
P11586
P12768
P12769
P13995
P18155
P24186
P25078
P27526
P27653
P34205
P40099
P40115
P44313
P47259
P47487
P49914
P51696
P53603
P54382
P55818
P56467
P57386
P57557
P58688
P58818
P61496
P61497
P75096
P75430
P80405
P96050
P97784
P9WG80
P9WG81
Q01X76
Q02046
Q02KT7
Q030A3
Q038F9
Q03FZ5
Q03LK0
Q03RR1
Q03YZ6
Q04448
Q04449
Q044I0
Q049N0
Q04FB7
Q04L84
Q04SB2
Q050D8
Q05213
Q057D7
Q07VM6
Q07ZX6
Q0AB42
Q0AFN2
Q0ATP0
Q0AWX5
Q0AZF5
Q0BDP0
Q0BNF1
Q0BX67
Q0HH99
Q0HTK5
Q0I3S5
Q0IBG9
Q0KBW5
Q0P5C2
Q0PA35
Q0RI14
Q0RNE2
Q0S375
Q0SFQ8
Q0SPD8
Q0SS01
Q0T773
Q0TKB2
Q0TPD4
Q0VQ92
Q10X46
Q11M18
Q11UD1
Q12A51
Q12L99
Q12V26
Q13DA7
Q13WX0
Q14HV5
Q14NV1
Q15R43
Q160C0
Q160C1
Q16526
Q167Y9
Q17W13
Q189R8
Q18GK1
Q1AT41
Q1AVQ0
Q1AXT3
Q1BCR8
Q1BHV3
Q1C4U4
Q1CKX8
Q1CTU9
Q1D7Y2
Q1DA76
Q1G9H1
Q1GE28
Q1GNH1
Q1GXE6
Q1ICB3
Q1II76
Q1J0I3
Q1J118
Q1J5U5
Q1JAV4
Q1JG29
Q1JL04
Q1LP48
Q1LTX1
Q1MLB6
Q1MPZ8
Q1QD30
Q1QQJ9
Q1QVV9
Q1RF04
Q1RHV0
Q1WUJ3
Q21D98
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Q2A535
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Q2JQ25
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Q2LUP9
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Q2NV44
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Q2RWY4
Q2S1I0
Q2SK39
Q2SRE7
Q2SXF8
Q2VYZ7
Q2YC56
Q2YL33
Q2YX11
Q30RJ0
Q316P9
Q31AF6
Q31FY5
Q31HQ4
Q31Q60
Q324Y6
Q32JK7
Q32Q86
Q38JU2
Q38XU9
Q39ES6
Q39WH4
Q39Z32
Q3A1Q7
Q3AAY6
Q3AIB3
Q3ASI0
Q3AYX2
Q3B4E2
Q3BSP5
Q3IF52
Q3IPX9
Q3IRX3
Q3J049
Q3J8Z0
Q3JQL8
Q3K2M6
Q3K9W7
Q3KMU3
Q3M9M0
Q3SKX9
Q3SVE4
Q3YRE3
Q3Z4P8
Q3Z8K6
Q3ZX43
Q43125
Q46A53
Q46K05
Q472L4
Q47IX6
Q47LR8
Q47XL6
Q47ZE0
Q48HJ1
Q48KZ8
Q48SM7
Q49135
Q493A0
Q49AN0
Q49WI7
Q4A6B1
Q4FNW1
Q4FTX6
Q4I1Q6
Q4JTI3
Q4K9J4
Q4KML2
Q4L572
Q4QMI7
Q4ULM3
Q4UVC7
Q4ZUA4
Q4ZVN1
Q54JL3
Q55081
Q55626
Q578R0
Q57S24
Q5E3Y1
Q5F5D0
Q5FG00
Q5FJG5
Q5FST0
Q5GTK9
Q5H0S4
Q5HAK8
Q5HH21
Q5HQA7
Q5HUU1
Q5IFN2
Q5IZC5
Q5L644
Q5LAX0
Q5LNV2
Q5LT54
Q5M0P7
Q5M583
Q5N421
Q5NGF3
Q5NP22
Q5P922
Q5PBL6
Q5PCE5
Q5QWH6
Q5QXE0
Q5R8P0
Q5SJ94
Q5V3D9
Q5V630
Q5WCI9
Q5WX38
Q5X5Q9
Q5XB24
Q5YU63
Q5ZKA5
Q5ZVZ1
Q60006
Q62IX5
Q635A3
Q63SL6
Q64RB7
Q651U1
Q65HI8
Q65RF1
Q662Y6
Q66DK7
Q67NB1
Q68WL9
Q6A6Z2
Q6ADF1
Q6ALZ5
Q6D2E6
Q6F1V0
Q6F6A2
Q6F8N7
Q6F9E6
Q6G0I9
Q6G4F1
Q6GAF0
Q6GI21
Q6HDY4
Q6KID0
Q6L046
Q6LNV7
Q6MAH4
Q6MI74
Q6MSL3
Q6NCQ6
Q6NIZ6
Q6RX33
Q6W210
Q6ZZY0
Q70AD6
Q71ZW2
Q72F91
Q72JL7
Q72QT3
Q731B2
Q73HK3
Q73RS2
Q73UA5
Q74EU7
Q74GN1
Q74IM0
Q74J95
Q75TC1
Q75WS4
Q7A697
Q7CJY7
Q7CN13
Q7M8X1
Q7MIX2
Q7MVE9
Q7MZH1
Q7NAE4
Q7NJE8
Q7NMD1
Q7NWQ6
Q7SI68
Q7TTW4
Q7TU81
Q7TUV8
Q7TVA3
Q7TWN0
Q7UJB1
Q7UNN9
Q7VGF6
Q7VM86
Q7VRB3
Q7VVW3
Q7VZC8
Q7W4Z7
Q7WAC0
Q7WJG1
Q818R5
Q81M50
Q823G2
Q82HR6
Q82QG3
Q82XC3
Q836W7
Q83EK7
Q83FS2
Q83HF0
Q83SC8
Q84KJ5
Q86KU6
Q87BK4
Q87JP5
Q87RB8
Q87YR0
Q883B5
Q88KM5
Q88LI7
Q88WM8
Q894G6
Q89A92
Q89AJ9
Q89WX9
Q8A7B8
Q8CPP4
Q8D2W0
Q8DB06
Q8DMU0
Q8DQD3
Q8DVC1
Q8E168
Q8E6M3
Q8EG21
Q8EQ43
Q8EV80
Q8F523
Q8FK41
Q8FRU9
Q8FVP6
Q8G5L6
Q8K979
Q8KN38
Q8L539
Q8NSM0
Q8NX95
Q8P8Q4
Q8PK86
Q8PZQ1
Q8QG60
Q8QG61
Q8RAD0
Q8RDM4
Q8TK95
Q8UHU0
Q8WP19
Q8WZJ7
Q8XCT6
Q8XJD7
Q8XZ10
Q8Y7C5
Q8YCL8
Q8Z086
Q8ZZK1
Q91XD4
Q922D8
Q923I8
Q92BZ4
Q92HY4
Q92RY3
Q92T88
Q93E15
Q96524
Q979W3
Q97HC9
Q97RI9
Q987T6
Q989A7
Q98QV3
Q99V34
Q99YX2
Q9A8Y0
Q9AGP6
Q9CH85
Q9CJR1
Q9D110
Q9H903
Q9HPY4
Q9HQ46
Q9I2U6
Q9JWI9
Q9K3J6
Q9K966
Q9KNA8
Q9KQQ6
Q9KR33
Q9KS67
Q9LHH7
Q9P786
Q9P7W2
Q9PAR4
Q9PKW1
Q9R194
Q9RW02
Q9SB00
Q9X288
Q9X7F6
Q9XWE6
Q9YH58
Q9Z8K3
Q9ZD32
Q9ZLQ4

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  07081012012D          

 36 38  0  0  1  0            999 V2000
   13.8038   -3.9275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8038   -3.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1364   -4.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4712   -4.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0892   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3913   -5.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2162   -5.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5182   -1.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2327   -3.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7011   -5.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8038   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -5.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805   -5.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9661   -6.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9661   -5.2384    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3950   -6.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3950   -5.2384    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9661   -6.0634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3950   -6.0634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1094   -5.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9064   -5.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8038   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0892   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3747   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227   -7.3008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8227   -8.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -6.8884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3938   -7.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -6.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5372   -6.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2516   -7.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227   -5.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5372   -6.8884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3938   -5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -6.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 24  2  0  0  0  0
  7 22  1  1  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 23  2  0  0  0  0
  7  8  1  0  0  0  0
 24 12  1  0  0  0  0
 13 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 25  1  0  0  0  0
 31 13  1  6  0  0  0
 30 28  1  0  0  0  0
 30 33  1  0  0  0  0
 28 26  1  0  0  0  0
 33 31  1  0  0  0  0
 26 34  1  0  0  0  0
 31 34  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  6  0  0  0
 30 35  1  1  0  0  0
 34 32  1  6  0  0  0
 35 36  1  0  0  0  0
M  CHG  2  16  -1  18  -1
M  END
> <ChEBI ID>
CHEBI:57477

> <ChEBI Name>
dTDP-alpha-D-glucose(2-)

> <Star>
3

> <Definition>
A  nucleotide-sugar oxoanion that is the dianion of dTDP-<stereo>alpha</stereo>-<stereo>D</stereo>-glucose arising from deprotonation of both OH groups of the diphosphate.

> <InChI>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1

> <InChIKey>
YSYKRGRSMLTJNL-URARBOGNSA-L

> <SMILES>
Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O

> <Formulae>
C16H24N2O16P2

> <Charge>
-2

> <Mass>
562.31310

> <IUPAC Names>
thymidine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]

> <Synonyms>
dTDP-alpha-D-glucose
dTDP-glucose dianion
dTDP-glucose(2-)

> <Beilstein Registry Numbers>
7403915

> <IntEnz Database Links>
EC 2.7.7.24
EC 4.2.1.46

> <PubChem Database Links>
99319168

> <Rhea Database Links>
RHEA:15225
RHEA:17221
RHEA:43372

> <UniProt Database Links>
A0QPF9
A0QSK6
A6QLW2
B0RVK9
B0RVL0
O95455
P08075
P0C7J0
P0C7J4
P26391
P26393
P27830
P29782
P29785
P37744
P37759
P37761
P37762
P37777
P37779
P39629
P39630
P44914
P55253
P55254
P55255
P55257
P55293
P55294
P55462
P55464
P57040
P61887
P61888
P95778
P95780
P9WH12
P9WH13
P9WN64
P9WN65
Q54WS6
Q5UR12
Q6E7F4
Q8VDR7
Q9L9E6
Q9L9E8
Q9S642
Q9ZAE7
Q9ZAE8

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  05171011562D          

 19 19  0  0  1  0            999 V2000
   14.5978   -7.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8771   -7.6192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5978   -6.3779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3149   -7.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1668   -7.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8771   -8.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771   -5.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3149   -5.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3149   -8.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1668   -6.3779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4565   -7.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0286   -8.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012   -8.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4565   -5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7421   -6.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3131   -6.3766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0276   -5.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276   -5.9641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8141   -6.7610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  4  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  1  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2  16  -1  19  -1
M  END
> <ChEBI ID>
CHEBI:57513

> <ChEBI Name>
N-acetyl-D-glucosamine 6-phosphate(2-)

> <Star>
3

> <Definition>
Dianion of <element>N</element>-acetyl-<stereo>D</stereo>-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate.

> <InChIKey>
BRGMHAYQAZFZDJ-RTRLPJTCSA-L

> <SMILES>
CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O

> <InChI>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1

> <Formulae>
C8H14NO9P

> <Charge>
-2

> <Mass>
299.17180

> <IUPAC Names>
2-acetamido-2-deoxy-D-glucopyranose 6-phosphate

> <Synonyms>
2-acetamido-2-deoxy-6-O-phosphonato-D-glucopyranose
N-acetyl-D-glucosamine 6-phosphate
N-acetyl-D-glucosamine 6-phosphate dianion

> <Beilstein Registry Numbers>
5355763

> <IntEnz Database Links>
EC 2.3.1.4
EC 2.7.1.193
EC 2.7.1.59
EC 3.5.1.25
EC 4.2.1.126
EC 4.2.1.n1
EC 5.1.3.9
EC 5.4.2.3

> <PubChem Database Links>
99319200

> <Rhea Database Links>
RHEA:10292
RHEA:17417
RHEA:22936
RHEA:23804
RHEA:25257
RHEA:26410
RHEA:35087
RHEA:49240

> <UniProt Database Links>
A0AJB3
A0AMC4
A0KFC0
A0M6M4
A0Q804
A0QNX1
A1AA13
A1ADU3
A1AGB7
A1JL75
A1STT9
A2C236
A2C9U9
A2RCG2
A2RKU2
A2RL43
A3CK30
A3N2I4
A3N350
A4IPI2
A4QH48
A4TMJ5
A4TMY1
A4VW79
A4WDD1
A4WDW4
A5F7B9
A5I1H8
A5IPI5
A6LUQ7
A6QDV0
A6TEN5
A6TVQ2
A6TYA2
A6VKY9
A6X3M9
A7FFU6
A7FG95
A7FH52
A7FTM1
A7GD48
A7GLK9
A7MBC0
A7MGZ1
A7MTC9
A7WXZ6
A7Z0U6
A7ZKM3
A7ZPM8
A7ZSB6
A7ZZ76
A8A2S5
A8A533
A8AHU6
A8AUI0
A8F7W0
A8F9E0
A8GI17
A8YZE2
A9BFQ1
A9MG95
A9MNY8
A9N1U1
A9N4M6
A9N831
A9R410
A9VGE7
B0BRD0
B0BSI0
B0JQG3
B0K1N2
B0TXA4
B0UW11
B1IK79
B1IQQ6
B1IUE6
B1IX44
B1JFV9
B1JI57
B1JRW1
B1L0G9
B1LGI8
B1LI25
B1LMM2
B1WPP6
B1XA29
B1XA99
B1XHJ6
B1XMC7
B2IU18
B2K721
B2K948
B2KA40
B2RK20
B2TPW8
B2TX17
B2U1W1
B2VDQ9
B2VEB1
B3GYL8
B3GZ03
B4EZY9
B4T1E8
B4T3Q8
B4TDE5
B4TFJ6
B4TS04
B4TTJ1
B5BAF5
B5BAU0
B5F1F1
B5F7J7
B5F8D3
B5FDJ8
B5FEF2
B5FK86
B5FRB5
B5QTT8
B5QXB6
B5RB82
B5RD39
B5XJP1
B5XSS5
B5YSV0
B5YWJ2
B5YZX3
B6EJZ8
B6EKQ4
B6I1U1
B6I504
B6I9J7
B7HER4
B7HXH0
B7II82
B7J2K0
B7JSA1
B7JYZ1
B7KFK5
B7LCH2
B7LG53
B7LKK7
B7LPQ4
B7LRJ1
B7LX53
B7M0T5
B7M6T7
B7MBY5
B7MHT0
B7MJA6
B7MTP9
B7MY79
B7N618
B7NAZ7
B7NDK1
B7NKG0
B7NKT4
B7NPW4
B7UGC8
B7UJV6
B7UPY3
B7VJM5
B7VNU4
B8DD13
B8F4V1
B8F667
B9DIJ5
B9DVU8
B9IR64
B9JJJ9
C0Q772
C1C8S3
C1CSU8
C1EYT0
C1FLJ7
C1KVV7
C1L0D5
C3KUL4
C3LE93
C3LNA0
C3P1J8
C4KZ07
C4ZS59
C4ZSW1
C4ZVV9
C5B754
C5BBH3
C5DAG6
C5VXY0
C6DKQ4
C7IZ16
O13738
O32445
O33701
O34450
O51589
O93806
O95394
P0A761
P0A762
P0AF18
P0AF19
P0CB52
P0DC68
P0DC69
P34480
P38628
P43577
P44537
P44554
P44862
P57750
P57951
P59441
P59442
P60631
P60668
P65516
P65517
P65518
P65519
P65520
P65521
P65522
P65523
P71340
P73585
P75959
P76535
P81799
P86200
P96166
Q02YU5
Q02Z51
Q03HR3
Q03QK0
Q040J1
Q040Z7
Q04HN0
Q09687
Q09770
Q0I1F8
Q0I4A5
Q0SMK9
Q0SWI9
Q0T067
Q0T280
Q0T5R7
Q0TCP3
Q0TF40
Q0TIV5
Q0TUP9
Q0WGE8
Q119L1
Q15N71
Q17427
Q184N3
Q185B2
Q1AYD7
Q1C5E3
Q1C5U6
Q1C6R0
Q1CI48
Q1CJY8
Q1CKD6
Q1J3J3
Q1J8K5
Q1JDM7
Q1JIP7
Q1JNJ8
Q1R8U4
Q1RD35
Q28KP2
Q2A5B0
Q2FJU6
Q2FK71
Q2G157
Q2G1G6
Q2JMP1
Q2S6G3
Q2SS69
Q2YUY9
Q2YVA8
Q31KC5
Q31W92
Q31Y51
Q31ZH6
Q32BB6
Q32DC6
Q32EX9
Q38V36
Q39MM8
Q3AJT5
Q3AXW8
Q3K3Z4
Q3MGL8
Q3SZM9
Q3YX25
Q3YZB4
Q3Z2Z8
Q45582
Q46L21
Q47U25
Q480D3
Q48VD6
Q49ZN6
Q4A094
Q4L8H4
Q4L9T7
Q4QP08
Q54PM7
Q54WR8
Q57LE0
Q57QD5
Q5BJY6
Q5E4Z3
Q5E5T7
Q5E735
Q5FIF8
Q5HJ50
Q5HJI1
Q5HLT3
Q5LI89
Q5N1J0
Q5N1U7
Q5NEW3
Q5PG85
Q5PGR8
Q5PII8
Q5PLF1
Q5RAL9
Q5U9F2
Q5UPZ9
Q5WK54
Q5WLA2
Q5XDY5
Q63FJ0
Q64ZA1
Q65CQ5
Q65P54
Q65R16
Q65SC6
Q660M6
Q667V7
Q668J7
Q669P5
Q67RV4
Q6A6A0
Q6A8M7
Q6D234
Q6D662
Q6GCF3
Q6GCT5
Q6GJZ8
Q6GKB5
Q6HMZ5
Q6LL16
Q6LPV5
Q6LRC2
Q6MT55
Q6MTZ7
Q6P0U0
Q6ZDQ1
Q71VW2
Q71Z09
Q73D01
Q74HC8
Q74HT0
Q7A1Y2
Q7A805
Q7MBS3
Q7MD32
Q7MKQ9
Q7MVG5
Q7N9D8
Q7NE68
Q7U6S0
Q7UNL6
Q7V7N4
Q7VC01
Q7VKN0
Q81HH1
Q81UP1
Q82GH3
Q831R4
Q838I8
Q83QN4
Q83RR9
Q84F86
Q87FD6
Q87PK8
Q87S81
Q88SB0
Q88SC3
Q8ABH7
Q8CRD9
Q8D4Z4
Q8D613
Q8D9M7
Q8DGQ5
Q8DJQ1
Q8DPF0
Q8EMP6
Q8ESL3
Q8EWM9
Q8FFB0
Q8FIM5
Q8FWN5
Q8GC81
Q8JZV7
Q8KU93
Q8NMD0
Q8NYC4
Q8R7I7
Q8RD35
Q8RDN5
Q8SSL7
Q8X8E1
Q8X9G9
Q8XBJ2
Q8XNZ3
Q8Y3N4
Q8YBP2
Q8YUC0
Q8Z4L2
Q8Z7H9
Q8ZCG8
Q8ZCP8
Q8ZLQ7
Q8ZN25
Q8ZPZ9
Q926V7
Q939I2
Q96EK6
Q97MM1
Q97Q95
Q986Q8
Q98QJ8
Q99X30
Q9CGC2
Q9CGG6
Q9CMX5
Q9CYR6
Q9JK38
Q9K6Z9
Q9KR62
Q9KRV2
Q9KU39
Q9KVE0
Q9KXT4
Q9L6B4
Q9LFU9
Q9P4V2
Q9QZ08
Q9RYU5
Q9UJ70
Q9VAI0
Q9VR81
Q9Y303

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  07121012072D          

 39 42  0  0  1  0            999 V2000
   15.2313   -3.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4403   -3.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8604   -5.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7157   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4403   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7175   -3.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1792   -4.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6106   -5.8535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2351   -2.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7175   -2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0061   -3.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5207   -5.0663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7856   -5.8535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0988   -6.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0061   -2.6252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7175   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2907   -3.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7336   -4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   -6.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0182   -5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970   -5.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719   -5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1856   -6.0427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2007   -4.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507   -5.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256   -5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5393   -6.0768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5545   -4.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142   -5.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0142   -6.4552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951   -5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951   -6.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7256   -6.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -5.6340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5799   -6.4552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2989   -7.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760   -6.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 26  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  1  0  0  0
 34 37  1  1  0  0  0
 35 38  1  6  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 34 35  1  0  0  0  0
 39 37  1  0  0  0  0
M  CHG  2  23  -1  27  -1
M  END
> <ChEBI ID>
CHEBI:57527

> <ChEBI Name>
GDP-alpha-D-mannose(2-)

> <Star>
3

> <Definition>
Conjugate base of GDP-<stereo>alpha</stereo>-<stereo>D</stereo>-mannose arising from deprotonation of both free OH groups of the diphosphate.

> <InChIKey>
MVMSCBBUIHUTGJ-GDJBGNAASA-L

> <InChI>
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1

> <SMILES>
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

> <Formulae>
C16H23N5O16P2

> <Charge>
-2

> <Mass>
603.32520

> <IUPAC Names>
guanosine 5'-[3-(alpha-D-mannopyranosyl) diphosphate]

> <Synonyms>
GDP-alpha-D-mannose
GDP-alpha-D-mannose dianion

> <Beilstein Registry Numbers>
6630718

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.1.1.132
EC 2.4.1.131
EC 2.4.1.132
EC 2.4.1.142
EC 2.4.1.217
EC 2.4.1.246
EC 2.4.1.251
EC 2.4.1.252
EC 2.4.1.257
EC 2.4.1.269
EC 2.4.1.270
EC 2.4.1.54
EC 2.4.1.83
EC 2.7.7.13
EC 2.7.7.22
EC 4.2.1.47
EC 5.1.3.18

> <PubChem Database Links>
99319213

> <Rhea Database Links>
RHEA:11144
RHEA:12781
RHEA:12905
RHEA:13537
RHEA:13865
RHEA:15229
RHEA:21184
RHEA:21728
RHEA:23820
RHEA:26039
RHEA:27978
RHEA:28102
RHEA:28118
RHEA:28306
RHEA:28310
RHEA:29515
RHEA:29519
RHEA:29523
RHEA:30639
RHEA:31323
RHEA:33851
RHEA:33855
RHEA:47728

> <UniProt Database Links>
A2VD83
A2Z7B3
A3C4S4
A3QMC8
A5GFZ5
A7TZT2
A8Y0L5
B0RVK6
B2SUK8
C5CBV8
O07299
O14466
O22287
O45583
O58689
O60064
O60547
O60762
O70152
O74484
O74624
O74878
O85342
O85713
O93827
O94738
P07874
P0AC88
P0AC89
P0AC90
P0AC91
P0C5I2
P0C7J3
P0CO20
P0CO21
P11759
P14020
P24174
P26340
P26404
P37741
P37753
P37820
P41940
P43636
P51585
P53954
P54856
P55354
P55357
P59785
P59793
P93031
Q00473
Q01410
Q06952
Q07024
Q08B22
Q18801
Q1JQ93
Q1ZXF7
Q295Y7
Q2R1V8
Q2TAA5
Q2UJU5
Q2YDJ9
Q3TZM9
Q44571
Q48462
Q4I1Y5
Q4U3E8
Q51366
Q54DM9
Q54K39
Q54LP3
Q56598
Q56774
Q56775
Q56872
Q59LF2
Q59S72
Q5B1J4
Q5R7Z6
Q61S97
Q66KG5
Q68EQ1
Q68EY9
Q6BN12
Q6BVA4
Q6BVB2
Q6C3V7
Q6C9T3
Q6CCU3
Q6CLD6
Q6CWQ0
Q6DBU5
Q6DKE9
Q6FJJ9
Q6FRY2
Q6FWD1
Q6GMK8
Q6P312
Q6Z9A3
Q70SJ2
Q752H4
Q755C1
Q75B12
Q7JZB4
Q7KWM5
Q7RVR8
Q7SXP8
Q7ZW24
Q84JH5
Q887P8
Q887Q9
Q88NC4
Q88ND5
Q8BTZ7
Q8H1Q7
Q8K0C9
Q8K3X3
Q8P804
Q8U380
Q8X092
Q8X0H8
Q8X7P1
Q93VR3
Q941T9
Q96WW6
Q9DBE8
Q9H553
Q9JRN5
Q9M2S0
Q9P8N0
Q9SNY3
Q9UZC1
Q9VIU7
Q9VMW9
Q9WU83
Q9XEE9
Q9Y5P6
Q9Y725
Q9YDM5

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  03051312022D          

 16 15  0  0  1  0            999 V2000
   14.4729   -7.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7584   -8.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1873   -8.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9018   -7.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873   -8.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9017   -6.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729   -6.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7584   -8.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0440   -7.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296   -8.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6162   -8.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3307   -7.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6151   -7.6091    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006   -8.0216    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.6151   -6.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6151   -8.4341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  7  1  1  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  2  8  1  6  0  0  0
  3  1  1  0  0  0  0
  3  5  1  1  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
 11  4  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2  14  -1  16  -1
M  END
> <ChEBI ID>
CHEBI:57579

> <ChEBI Name>
D-fructose 6-phosphate(2-)

> <Star>
3

> <Definition>
An organophosphate oxoanion arising from deprotonation of both phosphate OH groups of <stereo>D</stereo>-fructose 6-phosphate.

> <SMILES>
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O

> <InChI>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1

> <InChIKey>
GSXOAOHZAIYLCY-HSUXUTPPSA-L

> <Formulae>
C6H11O9P

> <Charge>
-2

> <Mass>
258.11990

> <IUPAC Names>
D-fructose 6-phosphate

> <Synonyms>
6-O-phosphonato-D-fructose
D-fructose 6-phosphate
D-fructose 6-phosphate dianion

> <Beilstein Registry Numbers>
3911050

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000502
BIOMD0000000540
BIOMD0000000541
BIOMD0000000554

> <IntEnz Database Links>
EC 4.1.2.22
EC 5.3.1.9

> <PubChem Database Links>
99319256

> <Rhea Database Links>
RHEA:11816
RHEA:12196
RHEA:28426

> <UniProt Database Links>
A0AGV7
A0AH75
A0AJ20
A0AL52
A0AMC4
A0JWQ6
A0JY49
A0K258
A0K5J0
A0K9A9
A0KEM2
A0KIG3
A0KJT2
A0KSW7
A0L002
A0L003
A0L900
A0LEA2
A0LPA9
A0LTY8
A0M0J2
A0M665
A0M764
A0PPP5
A0PVN7
A0PYC8
A0PYW1
A0PYZ1
A0Q2R0
A0Q3L2
A0Q5P0
A0QBN4
A0QU88
A0QWX9
A0R3N9
A0RI59
A0RJJ6
A0RK94
A0RP36
A0SJA5
A1A4J1
A1A8T7
A1AGB6
A1AGB7
A1AGB9
A1AIK3
A1AJD7
A1AKQ8
A1APW8
A1B2P8
A1B4Z2
A1BEB4
A1BFF9
A1BJV5
A1C6B4
A1DGY9
A1IRQ3
A1JHZ3
A1JIU6
A1JJD0
A1JQE8
A1JRV9
A1JT46
A1K430
A1KH80
A1KHN9
A1KIN7
A1KTU6
A1KVT3
A1RBC4
A1RMN6
A1RMN7
A1RNR2
A1S351
A1S413
A1S414
A1SR48
A1SRS5
A1SS81
A1T0H3
A1TEQ0
A1TKQ3
A1TN89
A1U1Y1
A1UR41
A1URM5
A1V2A0
A1V4V8
A1V6R5
A1VD23
A1VJZ5
A1VJZ6
A1VL56
A1VNR3
A1VY04
A1VZI4
A1W3W5
A1W9H6
A1WH14
A1WIS6
A1WZH0
A2BQQ2
A2BR44
A2BVI1
A2BW64
A2BWL8
A2C0X8
A2C1K3
A2C241
A2CAB7
A2P2R3
A2QD49
A2RCD9
A2RCG2
A2RD32
A2RDX6
A2RE65
A2RH97
A2RHX9
A2RJR7
A2RKA2
A2RKU2
A2RNW8
A2RQ29
A2S4W0
A2SBH6
A2SFV4
A2SJJ0
A2SJK3
A2SKF8
A2SKF9
A2ST39
A2WXB2
A2WXV8
A2WYE9
A2YQL4
A3AZW5
A3CK30
A3CLX4
A3CM69
A3CMR5
A3D0P6
A3D1F4
A3D1F5
A3DBX9
A3M0W5
A3M7W9
A3MHJ7
A3MHY5
A3MKI3
A3MYD4
A3N1C8
A3N1E1
A3N298
A3N2S7
A3N350
A3N352
A3N353
A3N794
A3NAH2
A3NC72
A3NSY2
A3NW90
A3NY10
A3PBP3
A3PCH5
A3PCW7
A3PJI8
A3PLV0
A3PNY0
A3PRW1
A3QAZ7
A3QB39
A3QBW1
A3QBW2
A4FBP0
A4FV08
A4FWM6
A4G2P0
A4IHW6
A4IPF0
A4ISB8
A4ITL5
A4IZ54
A4J9C4
A4JCE2
A4JGM1
A4QCJ4
A4QH44
A4QH48
A4SDH2
A4SGX9
A4SK74
A4SM33
A4SPM2
A4SS45
A4STE1
A4SWM3
A4T6W8
A4TGP0
A4TH39
A4TMJ3
A4TMJ5
A4TNY0
A4TRK7
A4TSA7
A4VGC9
A4VK43
A4VPM9
A4VTS0
A4VU11
A4VW79
A4W0A3
A4W5E0
A4W5X6
A4W844
A4W8H0
A4WDW4
A4WF38
A4WG81
A4WRW1
A4WTF5
A4WW38
A4WZQ4
A4XL36
A4XPL2
A4XTM7
A4XYC6
A4Y373
A4Y493
A4Y494
A4YNQ7
A5A6K3
A5CYD0
A5E987
A5EQ67
A5EVS5
A5F028
A5F125
A5F155
A5F3J3
A5F599
A5F7B9
A5F7C0
A5FMJ5
A5FWQ8
A5G439
A5G7Y7
A5GBY8
A5GTE9
A5HZ60
A5I1C9
A5I5R9
A5I705
A5I798
A5IKB4
A5IKL2
A5IPI2
A5IPI5
A5IQC3
A5ITM2
A5IUU9
A5IVU3
A5N6V9
A5U0Y6
A5U1E6
A5U2F1
A5UB07
A5UB10
A5UCG6
A5UCP1
A5UCY0
A5UD89
A5UED2
A5UFU9
A5UIP9
A5V1D8
A5V243
A5V2S4
A5V9W3
A5VIL5
A5VKB2
A5VNM7
A5VSE7
A5VVE8
A5W976
A5WA74
A5WGK6
A5WLC4
A6GWD9
A6GYG9
A6L4C6
A6L5J5
A6L7P7
A6L7Q8
A6L8C4
A6LG93
A6LHV2
A6LI52
A6LNG2
A6LQ99
A6LW95
A6M220
A6M241
A6Q349
A6Q9C9
A6QAB4
A6QDU7
A6QDV0
A6QEM2
A6QFH3
A6QHN3
A6QJ00
A6QK04
A6RGF3
A6SVE7
A6T6C1
A6TEN5
A6TFJ4
A6TGB8
A6TGD7
A6TGT4
A6THE3
A6TK31
A6TLX6
A6TN07
A6TVD3
A6TVP5
A6TY99
A6TYA2
A6TZ46
A6U2G5
A6U3N9
A6U4P6
A6U5N9
A6UCB5
A6UDM7
A6UPV2
A6UTP5
A6V3U3
A6VCI8
A6VDM7
A6VGP5
A6VLW0
A6VM63
A6VN92
A6VVU9
A6VYA4
A6W2I5
A6W2V5
A6WKC3
A6WKC4
A6WSQ6
A6WVU6
A6WXW5
A6X307
A6ZME2
A7F8U1
A7FCW1
A7FDG8
A7FG95
A7FG96
A7FKU3
A7FME9
A7FMU7
A7FP92
A7FRC9
A7FTH1
A7FX73
A7FYM5
A7FYW7
A7GAS1
A7GCY3
A7GH51
A7GIL4
A7GIW9
A7GLA6
A7GS78
A7GTP4
A7GUA6
A7GXH6
A7H3L9
A7H491
A7H591
A7H783
A7HME3
A7HT46
A7HYA5
A7I1B8
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A7IGL7
A7IL64
A7MM48
A7MNE5
A7MPC2
A7MQ83
A7MQT6
A7MSY9
A7MWE4
A7MWS7
A7MX59
A7N1Z7
A7N5W3
A7NDI3
A7NGG1
A7NH85
A7TZT2
A7WXZ2
A7WXZ6
A7WZ06
A7X0H6
A7X522
A7X6K5
A7Z1E8
A7Z7K6
A7Z848
A7Z975
A7Z9T0
A7ZAK3
A7ZCB2
A7ZJ60
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A7ZXT7
A8A532
A8A533
A8A535
A8A660
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A8A7Y7
A8AJE0
A8AL13
A8AMG4
A8ANA6
A8AQB2
A8AQB6
A8AUI0
A8AUL5
A8AWF2
A8AXW1
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B0RTT8
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B0RVK6
B0S0K3
B0S230
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B0SGW0
B0SHG0
B0SJQ8
B0SQ07
B0SQL1
B0T0R1
B0T2Y6
B0T583
B0TGL6
B0TI77
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B0USR6
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B0UUD4
B0UUN2
B0UV30
B0UW05
B0V6J2
B0VDK0
B0VMS2
B0VT80
B0XS99
B1H069
B1HUU8
B1I057
B1I6H9
B1I9D8
B1I9J3
B1IB66
B1ICL5
B1IF28
B1IFV9
B1IJR0
B1IKY4
B1ING9
B1IQQ4
B1IQQ6
B1IQQ7
B1ISX3
B1IUM7
B1IVG3
B1IY50
B1IZJ2
B1J2C0
B1J2P7
B1J623
B1JFV9
B1JFW2
B1JG88
B1JH11
B1JJM7
B1JL09
B1JMK6
B1JQU4
B1JTU4
B1JW82
B1JXN8
B1KEL4
B1KFS0
B1KIS3
B1KIS4
B1KVJ4
B1KZ07
B1L010
B1L1I1
B1L266
B1L9J1
B1L9U3
B1LGI7
B1LGI8
B1LGJ0
B1LK35
B1LLC0
B1LNL9
B1LPI9
B1LRB5
B1LUU9
B1MX39
B1MX40
B1VI88
B1W0Z7
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B1WQ07
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B1X6L1
B1X8L4
B1XB82
B1XC24
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B1XVF7
B1XZ11
B1Y2Y7
B1Y2Y8
B1Y5W3
B1YEL0
B1YHJ8
B1YJ30
B1YKI7
B1YRY9
B1YU93
B1YUZ7
B1Z939
B1ZUE6
B2A3J5
B2A6Y0
B2AND4
B2FL71
B2FU10
B2G649
B2GH92
B2HED8
B2HP98
B2HWU2
B2I056
B2I723
B2IJT2
B2ILU3
B2IMZ0
B2IP53
B2J2D9
B2J5F1
B2JE74
B2JEJ7
B2JGM3
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B2JX47
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B2K2N1
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B2K4Y6
B2K7G3
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B2K945
B2K948
B2RHK7
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B2RJ01
B2RZL5
B2S370
B2S7M9
B2S928
B2SAG4
B2SDF7
B2SJM1
B2SQJ4
B2SUX7
B2T236
B2T411
B2T699
B2TIZ1
B2TKE5
B2TL69
B2TNB5
B2TQR6
B2TU53
B2TVQ8
B2TX50
B2TZ12
B2U1V9
B2U1W1
B2U1W2
B2U5B1
B2U8C4
B2U9W5
B2UF65
B2UUS4
B2UVP1
B2UVU9
B2UZ17
B2UZX8
B2V0J9
B2V163
B2V5F2
B2V6E2
B2V7E1
B2V7W7
B2VBN5
B2VCH7
B2VCY1
B2VF62
B2VKB1
B2WME4
B3DQQ9
B3DWS5
B3E1K9
B3E2M3
B3EGL2
B3EII6
B3ELC6
B3EQ72
B3ERE1
B3GY11
B3GY24
B3GZ03
B3GZ05
B3GZ06
B3GZQ2
B3H282
B3H2M6
B3LLX6
B3PBV0
B3PDM9
B3PGC8
B3Q0A9
B3Q0T5
B3QB72
B3QLU3
B3QQ73
B3QRS6
B3QWF5
B3R1I4
B3R3R6
B3R508
B3RBL3
B3W9A8
B3WBT3
B3WDC0
B3WE64
B4E6F9
B4EB94
B4EBL7
B4ESJ0
B4EYR8
B4EZY9
B4F298
B4F2V2
B4RB97
B4RJ66
B4RLD4
B4RX40
B4RX41
B4S2E8
B4S3F3
B4S6D0
B4SDN7
B4SH30
B4SR24
B4SRY7
B4SX95
B4SYN7
B4T049
B4T0V8
B4T1R5
B4T3H9
B4T747
B4T750
B4T977
B4TB82
B4TCK0
B4TCP9
B4TDK4
B4TFG0
B4TJR0
B4TJR3
B4TPS6
B4TPZ8
B4TQG9
B4TQN8
B4TT57
B4TWI7
B4TWJ0
B4TZT8
B4U0D8
B4U206
B4U2M2
B4U4L6
B4U8P1
B4UHE7
B4ULW4
B5BCC5
B5BGP2
B5BGP5
B5BHX1
B5BJI2
B5BJM7
B5BJU4
B5BKN5
B5E379
B5E3Z8
B5E5S3
B5E7E0
B5EBB8
B5ED52
B5EFV5
B5ELA6
B5EUF3
B5EX99
B5EZC1
B5F0P6
B5F0U2
B5F1P0
B5F3E2
B5F7J6
B5F7J7
B5F7J9
B5FBT1
B5FBU7
B5FGE3
B5FGI2
B5FIR5
B5FIR8
B5FLG3
B5FNB9
B5FPR2
B5FPW2
B5FQP5
B5FSC7
B5QWC8
B5QWZ5
B5QXP2
B5QYI4
B5R0K9
B5R0L2
B5R0U4
B5R5B9
B5R7S0
B5R824
B5R9H4
B5RET4
B5RET7
B5RF58
B5RFA9
B5RGJ1
B5XJM0
B5XJP1
B5XLV6
B5XM45
B5XMM1
B5XMV6
B5XSS5
B5XY03
B5XZ23
B5XZ40
B5XZG9
B5Y2X3
B5Y9V1
B5YHV2
B5YQM0
B5YSU9
B5YSV0
B5YSV2
B5YW99
B5YZ53
B5Z0C4
B5Z3I7
B5Z8G1
B5Z9G5
B5ZNS9
B5ZQY2
B6ELK8
B6EMS4
B6EN78
B6EN80
B6EPV3
B6ERE2
B6HRL5
B6HYN6
B6I1U0
B6I1U1
B6I1U3
B6I3H6
B6I4Q8
B6I5N7
B6IPE0
B6J0K9
B6J6S3
B6JN06
B6JNZ3
B6QP49
B6YT45
B7F7B9
B7GGT1
B7GJR4
B7GQA1
B7H2H4
B7H945
B7HBD4
B7HFB3
B7HN32
B7HRN9
B7HTY6
B7IBR9
B7IE29
B7IJZ8
B7IMR7
B7IWG6
B7J0H6
B7J183
B7J2K0
B7JDF6
B7JL33
B7JRX2
B7JUF5
B7KJ74
B7L270
B7L723
B7L9L4
B7LA13
B7LAX0
B7LHT0
B7LHT3
B7LKT5
B7LKZ8
B7LRJ0
B7LRJ1
B7LRJ3
B7LVC9
B7M0T5
B7M0T7
B7M3M7
B7M5J6
B7M6W7
B7M7T4
B7MBY4
B7MBY5
B7MBY7
B7MFG0
B7MFT4
B7MI48
B7MJ15
B7MPI3
B7MRF7
B7N242
B7N2Q7
B7N9S4
B7NDK1
B7NEQ1
B7NFL3
B7NFW8
B7NKT3
B7NKT4
B7NKT6
B7NMM9
B7NPA3
B7NRZ0
B7NU91
B7UJV5
B7UJV6
B7UJV8
B7UKV0
B7ULF5
B7UNN6
B7UPI6
B7UWP0
B7V1E4
B7V3K3
B7VI73
B7VKW7
B7VTI0
B8CSD3
B8CSD4
B8D185
B8D1K5
B8D6Z9
B8D7J8
B8D892
B8D894
B8D8D5
B8D8D7
B8D8P5
B8D996
B8DD13
B8DEH8
B8DHH7
B8E200
B8EFD7
B8EFD8
B8ENL8
B8F5Q3
B8F632
B8F667
B8F877
B8F8G9
B8FH38
B8FK51
B8FZ81
B8G1G1
B8GAA4
B8GMX9
B8GY92
B8H6D3
B8H7N3
B8H7T9
B8HAX3
B8HVV6
B8JAM9
B8JGW9
B8ZKS3
B8ZKX4
B8ZLG6
B8ZNU0
B8ZSG6
B8ZTZ5
B8ZUQ2
B9DIJ2
B9DIJ5
B9DM96
B9DN94
B9DRN4
B9DSA4
B9DVU8
B9DWG4
B9E0C8
B9E7A4
B9IWR7
B9J099
B9J8H9
B9JAX6
B9JQW4
B9JST0
B9K6R9
B9KKW2
B9KRX7
B9LHK4
B9M1X7
B9M5A2
B9MDC2
B9MJS9
C0M7L5
C0M8V6
C0M970
C0MCU1
C0MGJ9
C0MGU8
C0PWA5
C0PZN4
C0Q414
C0Q463
C0Q4C6
C0QIA5
C0QL01
C0QPV2
C0QQX4
C0QTP7
C0QVC8
C0RF56
C0RH03
C0RM19
C0Z7W7
C0Z838
C0Z8I6
C0ZJF8
C1ALT2
C1AM93
C1AN93
C1AW66
C1AWW0
C1C5D6
C1C6M8
C1C814
C1C8S3
C1CCG5
C1CDP4
C1CF03
C1CJY4
C1CLC3
C1CQU2
C1CRZ7
C1CSU8
C1CWW2
C1DAI5
C1DHU3
C1EQS8
C1EUU3
C1F2H6
C1FL18
C1FM55
C1FSJ4
C1FV12
C1KVL8
C1L0D5
C1L199
C1L1M8
C3K249
C3K7D6
C3KTY4
C3KV06
C3L0R6
C3L2N7
C3L8X8
C3LIR9
C3LNA0
C3LNA1
C3LRA6
C3LRK7
C3LVN8
C3LWT7
C3LWV8
C3M9S7
C3P761
C3PAI8
C3PJW6
C4K4G2
C4K7E1
C4K8I7
C4KYW2
C4L274
C4L2C5
C4L889
C4L8P1
C4L8P4
C4LEQ5
C4LHE0
C4LL80
C4XST3
C4ZF71
C4ZSW0
C4ZSW1
C4ZSW3
C4ZWF4
C4ZXJ1
C5A083
C5A0W2
C5A5R8
C5B6Z1
C5B754
C5B7L0
C5BC26
C5BGA6
C5BLR8
C5BMI0
C5BNR1
C5BY94
C5CGH2
C5CPN2
C5D3L0
C5D663
C5D9P4
C5VXY0
C6BTU7
C6C0A2
C6C0W4
C6DBY4
C6DFP4
C6DHK2
C6DII4
C6DV63
C6E082
C6E5H7
C7GL41
C8ZET7
E0U070
F4JGR5
F4JLK2
K0BE10
L7IBL2
O00757
O04932
O04933
O05510
O05511
O08308
O08333
O15305
O19908
O22060
O25781
O25936
O26060
O26273
O30564
O31458
O31646
O32445
O33106
O34011
O34450
O34529
O35000
O35552
O35621
O42700
O42938
O43014
O43976
O51589
O51672
O57981
O59355
O59618
O60825
O64422
O65992
O66520
O66648
O66954
O67605
O68280
O68956
O80840
O82059
O82616
O83488
O83833
O84315
O84823
O85343
O86781
O88015
O88018
O88958
O94200
O94201
O94808
O97439
O97440
P00511
P00512
P00636
P00637
P00946
P05707
P06744
P06745
P06999
P07283
P07874
P07953
P08059
P08237
P08633
P09195
P09199
P09201
P09202
P09424
P09467
P0A0T0
P0A0T1
P0A589
P0A6L4
P0A6L5
P0A6L6
P0A6T1
P0A6T2
P0A759
P0A760
P0A761
P0A762
P0A796
P0A797
P0A798
P0A867
P0A868
P0A869
P0A870
P0A871
P0A872
P0A993
P0A994
P0A995
P0A9C9
P0A9D0
P0A9D1
P0AF18
P0AF19
P0C7J2
P0C7J3
P0CB52
P0CD72
P0CI73
P0CT14
P0DB24
P0DB25
P0DB32
P0DB33
P0DC66
P0DC67
P0DC68
P0DC69
P0DD02
P0DD03
P0DG12
P0DG13
P12341
P12382
P12709
P13375
P13376
P13377
P14742
P14766
P15019
P16118
P16861
P16862
P17169
P17440
P17441
P17858
P18240
P19112
P19669
P19911
P19912
P20275
P21342
P21343
P21437
P21777
P21778
P22418
P22780
P22824
P23014
P23917
P24175
P24261
P25081
P25114
P25195
P25851
P26276
P26285
P26341
P26405
P26420
P26984
P27543
P27994
P28718
P29333
P29495
P29951
P29952
P29954
P30835
P31353
P31927
P31928
P32604
P32669
P32719
P34214
P34650
P34795
P34796
P34797
P34948
P34949
P37079
P37099
P37742
P37755
P37829
P37837
P39841
P40433
P40713
P40831
P42404
P42405
P42720
P42861
P42862
P42863
P42957
P43468
P43863
P44312
P44538
P44541
P44708
P44811
P45055
P45292
P45425
P46267
P46275
P46276
P46479
P46726
P46926
P47357
P47457
P47856
P47857
P47858
P47859
P47860
P48847
P48983
P48991
P48993
P49031
P49105
P49872
P50309
P51778
P52029
P52030
P52031
P52034
P52784
P52983
P53228
P53704
P54234
P54235
P54236
P54237
P54238
P54239
P54240
P54241
P54242
P54243
P55193
P55800
P56108
P56886
P57138
P57194
P57391
P57634
P57636
P57963
P58423
P58424
P58561
P58847
P59362
P59407
P59437
P59441
P59442
P59499
P59563
P59680
P59686
P59687
P59688
P59689
P59785
P59955
P60631
P60668
P63949
P63955
P63956
P64193
P64194
P64195
P64196
P64227
P64228
P65164
P65512
P65513
P65514
P65515
P65516
P65517
P65518
P65519
P65520
P65521
P65522
P65523
P65691
P65692
P65693
P65694
P65695
P65696
P65697
P66955
P66956
P66957
P66958
P66959
P66961
P70265
P70266
P70695
P71340
P72720
P72797
P72830
P73922
P74324
P75476
P77877
P78008
P78033
P78055
P78917
P78985
P80019
P80427
P80860
P81181
P82371
P82808
P83194
P83780
P84140
P86071
P90521
P94323
P96166
P96803
P97323
P99078
P99123
P99125
P99140
P99165
P9WG32
P9WG33
P9WID6
P9WID7
P9WKJ0
P9WKJ1
P9WN20
P9WN21
P9WN48
P9WN49
P9WN68
P9WN69
Q00330
Q01411
Q01813
Q02418
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Q8ZJL6
Q8ZK67
Q8ZKI4
Q8ZKM8
Q8ZKX1
Q8ZL67
Q8ZLQ6
Q8ZLQ7
Q8ZLQ8
Q8ZN83
Q8ZQX7
Q8ZTZ0
Q8ZWV0
Q91309
Q91348
Q92448
Q924M7
Q926V7
Q927A3
Q92871
Q928R6
Q92BE4
Q92D64
Q92DI8
Q92DS8
Q92LK3
Q92MQ8
Q92PS4
Q92SC4
Q92UI1
Q92WP0
Q92ZK3
Q93092
Q939I2
Q93LR4
Q93WU4
Q93XN8
Q94AA4
Q94BT0
Q94E75
Q96YC2
Q977Q3
Q978F3
Q97AZ4
Q97FP8
Q97IR8
Q97JD9
Q97MK9
Q97MN6
Q97NG0
Q97Q16
Q97Q95
Q97RC6
Q97SH1
Q97SQ9
Q97SS2
Q97WE5
Q98BV5
Q98EV0
Q98LX5
Q98PH2
Q98PW8
Q98QJ8
Q98QJ9
Q98R79
Q99RB9
Q99W39
Q99Z50
Q99ZD0
Q99ZD3
Q9A1L1
Q9A2F1
Q9A8G9
Q9ABK5
Q9ABV2
Q9AEM9
Q9AGC0
Q9C5J7
Q9C8J4
Q9C9K3
Q9CBH9
Q9CD75
Q9CFA8
Q9CGC2
Q9CGT6
Q9CIU9
Q9CJH1
Q9CKB0
Q9CKB3
Q9CKH9
Q9CKL0
Q9CLY7
Q9CMA4
Q9CMF4
Q9CNL2
Q9CPH2
Q9CRC9
Q9EQS0
Q9EXV4
Q9FC99
Q9FIK0
Q9FKG3
Q9FQ11
Q9FXM4
Q9FXM5
Q9FY54
Q9FZH5
Q9GP38
Q9HFU4
Q9HGZ0
Q9HGZ1
Q9HGZ2
Q9HH12
Q9HIC2
Q9HKI3
Q9HNQ6
Q9HRI1
Q9HT00
Q9HT25
Q9HU73
Q9HV67
Q9I047
Q9JJH5
Q9JSS6
Q9JSU1
Q9JTW1
Q9JWN9
Q9JYX3
Q9JZH1
Q9K139
Q9K153
Q9K1P9
Q9K487
Q9K681
Q9K6E4
Q9K7L8
Q9K843
Q9KFQ8
Q9KG45
Q9KH71
Q9KKQ6
Q9KKS5
Q9KLW8
Q9KNP2
Q9KP35
Q9KR61
Q9KR62
Q9KUM8
Q9KUY4
Q9KX58
Q9L1L8
Q9L6B4
Q9L9E3
Q9LBE7
Q9LBW4
Q9LBW5
Q9LNE3
Q9LNE4
Q9M076
Q9M0F9
Q9M1B9
Q9M884
Q9MA79
Q9MB58
Q9N0J6
Q9N1E2
Q9NQ88
Q9PGR6
Q9PH05
Q9PIL5
Q9PK16
Q9PK80
Q9PLA4
Q9PMD4
Q9PMT4
Q9PQV8
Q9QXD6
Q9RDY2
Q9RL68
Q9RMC1
Q9RTL8
Q9RUP6
Q9RWN1
Q9S0X3
Q9S0X4
Q9S4K9
Q9SDL8
Q9SID0
Q9SJ66
Q9SYP2
Q9URZ7
Q9UTE1
Q9UTJ2
Q9UTK9
Q9UXW3
Q9V1A6
Q9V249
Q9V2Z7
Q9VMP9
Q9VTZ6
Q9W1G0
Q9WUA3
Q9WXZ5
Q9WY52
Q9WYD1
Q9X1A5
Q9X670
Q9XAC0
Q9XBM6
Q9XF47
Q9XUE6
Q9XVJ2
Q9YCQ6
Q9YE01
Q9Z1N1
Q9Z2M7
Q9Z2Z9
Q9Z523
Q9Z6C3
Q9Z6N4
Q9Z6U0
Q9Z998
Q9ZJ74
Q9ZJ94
Q9ZJC5
Q9ZK49

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  02161114402D          

 34 36  0  0  0  0            999 V2000
    5.1832    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    3.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    2.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    4.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    2.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    1.1543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9125    0.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3250   -0.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6750   -0.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    1.1543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1181    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    1.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    1.5668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.7418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1819    2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    0.7418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1819    1.5668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    1.1543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1503    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.3293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0069   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    0.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8648   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4358   -0.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  7  1  0  0  0  0
  7  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 25 14  1  0  0  0  0
 25  9  1  0  0  0  0
 14 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 26 24  1  6  0  0  0
  9  4  1  1  0  0  0
 28 26  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 31  1  6  0  0  0
 32 33  1  1  0  0  0
M  CHG  2  20  -1  22  -1
M  END
> <ChEBI ID>
CHEBI:57632

> <ChEBI Name>
UDP-alpha-D-xylose(2-)

> <Star>
3

> <Definition>
Dianion of UDP-<stereo>alpha</stereo>-<stereo>D</stereo>-xylose arising from deprotonation of both free diphosphate OH groups.

> <Secondary ChEBI ID>
CHEBI:59456

> <InChI>
InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1

> <InChIKey>
DQQDLYVHOTZLOR-OCIMBMBZSA-L

> <SMILES>
O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O

> <Formulae>
C14H20N2O16P2

> <Charge>
-2

> <Mass>
534.25990

> <IUPAC Names>
uridine 5'-[3-(alpha-D-xylopyranosyl) diphosphate]

> <Synonyms>
UDP-alpha-D-xylose
UDP-alpha-D-xylose dianion

> <IntEnz Database Links>
EC 2.4.2.24
EC 2.4.2.32
EC 2.4.2.35
EC 2.4.2.38
EC 2.4.2.40
EC 2.4.2.50
EC 2.4.2.51
EC 2.4.2.56
EC 2.7.7.11
EC 2.7.8.32
EC 4.1.1.35
EC 5.1.3.5

> <PubChem Database Links>
99319299

> <Rhea Database Links>
RHEA:10612
RHEA:11320
RHEA:14721
RHEA:15289
RHEA:15361
RHEA:18389
RHEA:19701
RHEA:22244
RHEA:23916
RHEA:28262
RHEA:35435
RHEA:35443

> <UniProt Database Links>
B0M3E8
D0U690
E6RCE9
F5HID8
O64749
P56725
Q42605
Q5KA65
Q5PQX0
Q5R885
Q6DF08
Q6GMI9
Q8H0B2
Q8H0B6
Q8H930
Q8LDN8
Q8NBZ7
Q8S8T4
Q8VZC0
Q91XL3
Q9FI17
Q9FIE8
Q9LDH0
Q9LVW3
Q9LZI2
Q9SA77
Q9SN95
Q9SUN3
Q9ZV36

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  09071115252D          

 35 37  0  0  0  0            999 V2000
    4.7457    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    5.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    3.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    2.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    1.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    1.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5875    0.5260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1750   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    2.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    1.7231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    0.8981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8569    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    2.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    1.7231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.8981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    1.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9358    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    1.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3648    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.4856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5069    0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    0.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9358   -0.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648    0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  0  0  0  0
  7  1  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  1  0  0  0
 13 16  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 26 25  1  6  0  0  0
 30 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  6  0  0  0
 32 33  1  1  0  0  0
 34 35  2  0  0  0  0
M  CHG  2  20  -1  24  -1
M  END
> <ChEBI ID>
CHEBI:57649

> <ChEBI Name>
dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-)

> <Star>
3

> <Definition>
Dianion of dTDP-4-dehydro-6-deoxy-<stereo>alpha</stereo>-<stereo>D</stereo>-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3.  It is an intermediate in dTDP-rhamnose biosynthesis.

> <Secondary ChEBI ID>
CHEBI:62829

> <InChI>
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15-/m1/s1

> <InChIKey>
PSXWNITXWWECNY-UCBTUHGZSA-L

> <SMILES>
C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O

> <Formulae>
C16H22N2O15P2

> <Charge>
-2

> <Mass>
544.29780

> <IUPAC Names>
thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) diphosphate]

> <Synonyms>
dTDP-4-dehydro-6-deoxy-alpha-D-glucose
dTDP-4-dehydro-6-deoxy-alpha-D-glucose dianion
dTDP-6-deoxy-alpha-D-xylo-4-hexulose(2-)
dTDP-6-deoxy-alpha-D-xylo-hex-4-ulose(2-)

> <Beilstein Registry Numbers>
7737591

> <IntEnz Database Links>
EC 1.1.1.266
EC 2.6.1.33
EC 4.2.1.159
EC 4.2.1.46
EC 5.1.3.13
EC 5.1.3.27
EC 5.3.2.3
EC 5.3.2.4

> <PubChem Database Links>
125258855
99319310

> <Rhea Database Links>
RHEA:16969
RHEA:17221
RHEA:19085
RHEA:21900
RHEA:28631
RHEA:31835
RHEA:31839
RHEA:36579
RHEA:36583
RHEA:36971
RHEA:47972
RHEA:47976

> <UniProt Database Links>
A0QSK5
A0QSK6
A6QLW2
B0RVL0
O27818
O95455
P0C7J0
P26391
P26394
P27830
P29782
P29783
P37745
P37759
P37761
P37763
P37777
P37780
P39630
P44914
P55293
P55294
P55462
P55468
P95780
P9WH10
P9WH11
P9WN64
P9WN65
Q331R1
Q54WS6
Q5SFD1
Q5UR12
Q5XCG7
Q6E7F2
Q6E7F4
Q6T1W8
Q6U1I3
Q8VDR7
Q9HU21
Q9L9E8
Q9S642
Q9XCW4
Q9ZAE8

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  10011015532D          

 22 21  0  0  0  0            999 V2000
   15.5850   -6.9265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2981   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8681   -6.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5964   -7.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2981   -5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1550   -6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8037   -8.3641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4381   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1550   -7.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8037   -9.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250   -6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0905   -9.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120   -6.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2950   -6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120   -5.6900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5819   -6.5131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2988   -7.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -6.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7270   -6.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4411   -6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1555   -6.5417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.4411   -7.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  3  15   1  16  -1  21  -1
M  END
> <ChEBI ID>
CHEBI:57688

> <ChEBI Name>
S-formylglutathionate(1-)

> <Star>
3

> <Definition>
The conjugate base of <element>S</element>-formylglutathione having anionic carboxy groups and a protonated primary amino group.

> <SMILES>
[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O

> <InChI>
InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1

> <InChIKey>
FHXAGOICBFGEBF-BQBZGAKWSA-M

> <Formulae>
C11H16N3O7S

> <Charge>
-1

> <Mass>
334.32600

> <IUPAC Names>
(2S)-2-azaniumyl-5-{[(2R)-1-[(carboxylatomethyl)amino]-3-(formylsulfanyl)-1-oxopropan-2-yl]amino}-5-oxopentanoate

> <Synonyms>
S-formylglutathione

> <IntEnz Database Links>
EC 1.1.1.284
EC 3.1.2.12

> <PubChem Database Links>
99364871

> <Rhea Database Links>
RHEA:14961
RHEA:19981
RHEA:19985

> <UniProt Database Links>
A1A834
A1A835
A1AD14
A1AXZ2
A2XAZ3
A7ZIA3
A7ZIA4
A7ZNX7
A7ZX03
A7ZX04
A8A215
B0BNE5
B1IYB5
B1J085
B1J086
B1LIP0
B1LIP1
B1LKQ1
B1X7P2
B1XEU8
O19053
O74540
O74685
P0CL53
P10768
P11766
P12711
P19854
P25437
P28474
P32771
P33018
P39450
P40363
P44556
P44557
P45382
P46415
P47734
P51025
P72324
P73138
P78870
P79896
P80360
P80467
P80572
P81431
P81600
P81601
P86884
P93629
Q06099
Q08E20
Q0DWH1
Q0T2X0
Q0TFT6
Q0TKS7
Q0TKS8
Q17335
Q1R9R8
Q1RFI7
Q1RFI8
Q31YW2
Q32EQ3
Q3Z052
Q3Z550
Q3Z551
Q3ZC42
Q54TC2
Q8FFU3
Q8FKG1
Q8FKG2
Q8LAS8
Q8X5J4
Q8X5J5
Q8X635
Q96533
Q9GJT2
Q9R0P3

> <Last Modified>
21 Jan 2016

$$$$

CDK    2/12/10,15:26

 39 41  0  0  0  0  0  0  0  0999 V2000
    8.3563   -2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1468   -1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -1.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7654   -2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003   -3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5524   -2.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -3.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -3.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7208   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -2.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -1.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -2.5657    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -2.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -3.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -2.5623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -3.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -3.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -3.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -2.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -4.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -4.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -5.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -5.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -2.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  6  0  0  0 
  5 10  1  0  0  0  0 
  5 11  2  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  1  0  0  0 
  8 14  1  6  0  0  0 
 10 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  2  0  0  0  0 
  7  8  1  0  0  0  0 
 12 15  1  0  0  0  0 
 26 24  1  6  0  0  0 
 31 26  1  0  0  0  0 
 27 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 28 32  1  1  0  0  0 
 30 33  1  1  0  0  0 
 29 34  1  6  0  0  0 
 31 35  1  6  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
 32 39  1  0  0  0  0 
M  CHG  1  20  -1
M  CHG  1  23  -1
M  END
> <ChEBI ID>
CHEBI:57705

> <ChEBI Name>
UDP-N-acetyl-alpha-D-glucosamine(2-)

> <Star>
3

> <Definition>
Dianion of UDP-<element>N</element>-acetyl-<stereo>alpha</stereo>-<stereo>D</stereo>-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3.

> <InChIKey>
LFTYTUAZOPRMMI-CFRASDGPSA-L

> <InChI>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O

> <Formulae>
C17H25N3O17P2

> <Charge>
-2

> <Mass>
605.33780

> <IUPAC Names>
uridine 5'-[3-(acetamido-2-deoxy-alpha-D-glucopyranosyl) diphosphate]

> <Synonyms>
UDP-N-acetyl-alpha-D-glucosamine
UDP-N-acetyl-alpha-D-glucosamine dianion

> <Beilstein Registry Numbers>
4286654

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 1.1.1.136
EC 1.1.1.374
EC 2.3.1.129
EC 2.4.1.101
EC 2.4.1.102
EC 2.4.1.138
EC 2.4.1.141
EC 2.4.1.143
EC 2.4.1.144
EC 2.4.1.145
EC 2.4.1.146
EC 2.4.1.147
EC 2.4.1.148
EC 2.4.1.149
EC 2.4.1.150
EC 2.4.1.153
EC 2.4.1.155
EC 2.4.1.16
EC 2.4.1.163
EC 2.4.1.164
EC 2.4.1.198
EC 2.4.1.201
EC 2.4.1.206
EC 2.4.1.227
EC 2.4.1.229
EC 2.4.1.250
EC 2.4.1.255
EC 2.4.1.283
EC 2.4.1.285
EC 2.4.1.312
EC 2.4.1.39
EC 2.4.1.n3
EC 2.5.1.7
EC 2.7.1.176
EC 2.7.1.n7
EC 2.7.7.23
EC 2.7.8.15
EC 2.7.8.18
EC 2.7.8.33
EC 2.7.8.35
EC 3.2.1.183
EC 4.2.1.115
EC 4.2.1.135
EC 5.1.3.14
EC 5.1.3.7

> <PubChem Database Links>
99364885

> <Rhea Database Links>
RHEA:11456
RHEA:12224
RHEA:12941
RHEA:13289
RHEA:13325
RHEA:13509
RHEA:13705
RHEA:13905
RHEA:13925
RHEA:14153
RHEA:14249
RHEA:14389
RHEA:14693
RHEA:14789
RHEA:15509
RHEA:16057
RHEA:16549
RHEA:16637
RHEA:16921
RHEA:17213
RHEA:17413
RHEA:17841
RHEA:18025
RHEA:18681
RHEA:18705
RHEA:19945
RHEA:20517
RHEA:22440
RHEA:23004
RHEA:23192
RHEA:23380
RHEA:26111
RHEA:26188
RHEA:28090
RHEA:29547
RHEA:30683
RHEA:30823
RHEA:31227
RHEA:32671
RHEA:33383
RHEA:33947
RHEA:33951
RHEA:34071
RHEA:37663
RHEA:42660
RHEA:46880
RHEA:46884
RHEA:48904
RHEA:48908

> <UniProt Database Links>
A0AF03
A0AKD5
A0JV94
A0JZ09
A0K486
A0KB52
A0KPX2
A0KQ23
A0KQX6
A0KT03
A0L1P2
A0L2S6
A0L5N1
A0L6Y9
A0LJ00
A0LQY9
A0LTM3
A0M527
A0PTI7
A0PVZ1
A0PW60
A0PXK8
A0Q182
A0Q565
A0Q766
A0QBW9
A0QF52
A0QLK5
A0QQZ8
A0R016
A0R211
A0R3C7
A0R8C1
A0RHC3
A0RHT1
A0RIN0
A0RNZ5
A0RP87
A0RPC8
A1A1R9
A1A2E9
A1A7D5
A1AG91
A1AHR2
A1ALB2
A1AU61
A1AWE8
A1AWP4
A1AXS8
A1AZN6
A1B3F9
A1BAL5
A1BEN1
A1BJX8
A1JJJ3
A1JRA1
A1JTC3
A1K3U6
A1KBP7
A1KFW0
A1KHF6
A1KKJ6
A1KR65
A1KVL3
A1KWN7
A1R0I9
A1R4G1
A1R5F8
A1R8N8
A1REZ6
A1RNL3
A1RQA8
A1S2F9
A1SA71
A1SBT8
A1SL80
A1SP12
A1SU19
A1SYM0
A1SZH6
A1T3B5
A1TAW8
A1TEF5
A1TKD1
A1TKY2
A1TUE2
A1U3F8
A1U459
A1U7H2
A1UAM8
A1UI54
A1UL17
A1USU8
A1UTC5
A1V0R8
A1V7Z3
A1V9N9
A1VAZ5
A1VBE8
A1VJM6
A1VK35
A1VST6
A1VZG5
A1VZK1
A1W027
A1W3Q7
A1WC06
A1WR98
A1WRL1
A1WYU3
A1WYW6
A1WZS9
A2BNZ2
A2BQ92
A2BSM1
A2BUH4
A2BVS4
A2BY07
A2C027
A2C466
A2CDG1
A2RDL0
A2RG45
A2RJQ4
A2RMV7
A2S5U5
A2SCY5
A2SD80
A3CLN6
A3CPC4
A3CZM1
A3D8R8
A3DAR2
A3DE27
A3DIP9
A3M9Y1
A3MND6
A3MR63
A3MY90
A3MZV4
A3N1T6
A3N4V7
A3NDW4
A3NQK0
A3NZL5
A3PAR5
A3PBY5
A3PED3
A3PHS8
A3PM22
A3PU84
A3Q1L8
A3Q5G5
A3QI66
A3QIM1
A3QJQ7
A4FLW0
A4FQ08
A4FX98
A4G8T8
A4G9J3
A4G9W6
A4IJC6
A4IJS4
A4IX64
A4IZM7
A4J0P6
A4J2B1
A4JB94
A4JIF7
A4QB40
A4QCS3
A4QFM3
A4SFG7
A4SH02
A4SHW5
A4SI56
A4SV13
A4SV74
A4T324
A4T6M7
A4THI5
A4TQ83
A4TSJ5
A4VIE0
A4VIH8
A4VS60
A4VTK4
A4VWR1
A4VZT9
A4W313
A4WF02
A4WGF8
A4WQ33
A4WQD5
A4WU43
A4X1R6
A4XI04
A4XIS1
A4XQN4
A4XQS4
A4Y185
A4Y2N6
A4Y3C4
A4YCH6
A4YUF4
A4YZK3
A5CEL6
A5CER5
A5CS51
A5CVK9
A5CWI9
A5CWW1
A5D145
A5D662
A5EPK4
A5EXL2
A5EY03
A5EYD6
A5F461
A5F5B4
A5F5M9
A5FIY3
A5FUL0
A5FYN4
A5G0T8
A5G8K0
A5G8T5
A5GDL4
A5GPC2
A5GT42
A5GW69
A5I5J5
A5I7S0
A5IGA6
A5II48
A5IKI9
A5IKW2
A5ILV3
A5ISU9
A5MZ55
A5N4I5
A5TZL4
A5U161
A5U4I0
A5UCW8
A5UD24
A5UE94
A5UHD3
A5UIK7
A5UIR2
A5UZT7
A5V4L0
A5VF26
A5VI16
A5VJ33
A5VNK4
A5VRH7
A5VZ54
A5W8Q0
A5WBA1
A5WCR5
A5WHT0
A5WJJ8
A6H195
A6L071
A6LEU3
A6LJD6
A6LLF1
A6LPJ1
A6M1F0
A6Q3K8
A6Q403
A6Q579
A6Q722
A6Q9I6
A6QBC4
A6QGX0
A6T2F8
A6T383
A6T3N4
A6T4N3
A6TEK8
A6TG34
A6TJM5
A6TS61
A6U1N8
A6U5Y5
A6U9C1
A6UB85
A6UP85
A6UUQ4
A6VB85
A6VBC3
A6VF30
A6VG23
A6VLS5
A6VMG5
A6VTC6
A6W6D9
A6W6V0
A6WID1
A6WJ66
A6WUI8
A6WZQ6
A6X546
A6ZW78
A7FDW9
A7FM66
A7FPD8
A7FPK2
A7FX11
A7FZC7
A7GGX9
A7GJD9
A7GJW1
A7GRN6
A7GY50
A7H2Z9
A7H3N6
A7H432
A7H7I2
A7HH67
A7HI47
A7HKM7
A7HN55
A7HQF9
A7HXP0
A7I1U0
A7I1Y8
A7I265
A7IK18
A7INP6
A7MIE5
A7MMY0
A7MNS2
A7MSC7
A7MXR6
A7N0Z7
A7NAF3
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Q5LYL3
Q5LZI4
Q5M0D4
Q5M0U2
Q5M376
Q5M439
Q5M4Y1
Q5M5C8
Q5M9N4
Q5N140
Q5N2Q6
Q5NGM4
Q5NHR0
Q5NLR2
Q5NQ83
Q5P5P9
Q5P6Z6
Q5P787
Q5PB22
Q5PBP4
Q5PBV0
Q5PDC8
Q5PKV8
Q5PLD1
Q5PQQ4
Q5QKR8
Q5QZH4
Q5R0J5
Q5R0M1
Q5R4S2
Q5R946
Q5SLA8
Q5SM03
Q5U258
Q5UNV4
Q5WAD9
Q5WAE4
Q5WB48
Q5WB82
Q5WST8
Q5WY61
Q5WY98
Q5WYX3
Q5X112
Q5X6Q6
Q5X6U5
Q5XB05
Q5XBJ7
Q5XCX7
Q5XDJ2
Q5XJP0
Q5YP47
Q5YQ11
Q5YYX9
Q5Z0X7
Q5ZRK6
Q5ZX85
Q5ZXC4
Q604V7
Q606Q0
Q60CR2
Q62EP0
Q62GD7
Q62GS7
Q630R4
Q630W1
Q634T3
Q636B6
Q63HI4
Q63Q84
Q63QJ7
Q63Y75
Q64PY6
Q64ZM1
Q65CC1
Q65DU2
Q65DX8
Q65JY0
Q65PH1
Q65R54
Q65RU6
Q65RY6
Q660A8
Q661E8
Q663R0
Q665K4
Q66EK5
Q67J65
Q67JC8
Q67KA0
Q67Q46
Q67Q48
Q68WF7
Q68WW7
Q6A9Q2
Q6AAD3
Q6ADP6
Q6AE64
Q6AJ53
Q6AJM7
Q6AMF9
Q6CYJ8
Q6D0I3
Q6DAF2
Q6DE15
Q6F6U9
Q6F703
Q6FED0
Q6FYT1
Q6FZH5
Q6G124
Q6G226
Q6G2Q5
Q6G321
Q6G7I6
Q6G7L0
Q6G9E3
Q6GBY9
Q6GEV1
Q6GEX5
Q6GGZ0
Q6GJH2
Q6HAU9
Q6HAZ8
Q6HDR3
Q6HEQ4
Q6HPW8
Q6LLH1
Q6LMC9
Q6LMF6
Q6LYB5
Q6LZC4
Q6MBS7
Q6MEP6
Q6MHV9
Q6MIG1
Q6MRK7
Q6N176
Q6N411
Q6N6F8
Q6NFK1
Q6NGC8
Q6NI74
Q6NJL3
Q6P3P5
Q71SG7
Q71WM7
Q71WQ2
Q71XX8
Q724L5
Q726D3
Q728D5
Q728U8
Q72GJ4
Q72JP9
Q72LP1
Q72R84
Q72XB5
Q72XG6
Q730T5
Q732F8
Q73FF9
Q73FX6
Q73I55
Q73IM4
Q73L91
Q73Q03
Q73SU4
Q73X63
Q73YQ8
Q741V3
Q748B3
Q748D6
Q74GH5
Q74JY4
Q74LG1
Q74LH7
Q756D4
Q765H6
Q7A7B4
Q7M7T9
Q7MAC1
Q7MAD4
Q7MAW5
Q7MBC4
Q7MBG1
Q7MGI2
Q7MNV1
Q7MPA3
Q7MUW1
Q7N068
Q7N147
Q7NA96
Q7NGP3
Q7NNG8
Q7NPZ9
Q7P0X5
Q7T3S5
Q7TQ49
Q7U322
Q7U336
Q7U346
Q7U3U6
Q7U5R6
Q7U7I0
Q7V0G1
Q7V274
Q7V388
Q7V466
Q7V8F2
Q7V8L0
Q7VAC5
Q7VAT0
Q7VBP2
Q7VDZ2
Q7VEP8
Q7VF00
Q7VIB6
Q7VIM8
Q7VLE6
Q7VP51
Q7VQS0
Q7VQV4
Q7VSZ3
Q7VT27
Q7VUQ3
Q7W2Y6
Q7W321
Q7W4B4
Q7WDY6
Q7WE21
Q7WFS2
Q7YQE1
Q805R1
Q80RC7
Q812T8
Q812W5
Q812Y1
Q814T6
Q814X9
Q81J98
Q81JE6
Q81JG5
Q81JW5
Q81K13
Q81VZ1
Q820E0
Q820F6
Q820X3
Q820Y4
Q82G92
Q82HE8
Q82TN2
Q82VS3
Q82XP7
Q831A8
Q836E5
Q839U1
Q83AF3
Q83DI0
Q83GR0
Q83HK1
Q83IY3
Q83MN4
Q83NE5
Q864U8
Q866Z4
Q866Z5
Q866Z6
Q87AF9
Q87DN8
Q87E93
Q87KB0
Q87LF4
Q87SG4
Q87TT6
Q87WV2
Q87WY5
Q88BX6
Q88N76
Q88P88
Q88UU5
Q88V81
Q88Z54
Q88Z86
Q893R7
Q898X3
Q899I9
Q899K4
Q89AE9
Q89B26
Q89FU7
Q89LD7
Q89W71
Q8A258
Q8A681
Q8BGY6
Q8BWP8
Q8CH87
Q8CJX6
Q8CMM3
Q8CMT0
Q8CRM7
Q8CRN6
Q8CUL4
Q8CX15
Q8CX35
Q8CXP9
Q8CY39
Q8CY50
Q8D2M5
Q8D2Z6
Q8D3J1
Q8DDG6
Q8DEB6
Q8DEL0
Q8DHY4
Q8DKS7
Q8DLT5
Q8DNE8
Q8DPV4
Q8DQ18
Q8DQM1
Q8DSX2
Q8DT24
Q8DT57
Q8DVE2
Q8DYE6
Q8E069
Q8E091
Q8E409
Q8E5U6
Q8E5W8
Q8E6P0
Q8E8C2
Q8EAF7
Q8EM55
Q8EM86
Q8F4J1
Q8FBT3
Q8FL64
Q8FMR0
Q8FNU0
Q8FQV1
Q8FSH1
Q8FW78
Q8G5P1
Q8GQP7
Q8K9G4
Q8K9T4
Q8KA74
Q8KEX7
Q8KGD4
Q8N0V5
Q8NFS9
Q8NML5
Q8NNN5
Q8NRU8
Q8NTA6
Q8NVG3
Q8NWR4
Q8NXZ7
Q8P0G7
Q8P286
Q8P719
Q8PCK0
Q8PCZ1
Q8PGH2
Q8PID3
Q8PPA8
Q8R4G6
Q8R5N5
Q8R6V0
Q8R752
Q8R9G6
Q8R9G7
Q8RD88
Q8RHM3
Q8RIQ1
Q8SQS1
Q8UDM8
Q8UEH0
Q8UHW9
Q8X7P7
Q8X9J9
Q8X9Y8
Q8XAR8
Q8XAS7
Q8XH79
Q8XHJ3
Q8XID7
Q8XIQ1
Q8XV78
Q8XVI7
Q8Y304
Q8Y4A2
Q8Y4C4
Q8Y5M2
Q8YAD4
Q8YC48
Q8YI66
Q8YQB2
Q8YZI3
Q8Z0C4
Q8Z2Q3
Q8Z386
Q8Z388
Q8Z9G9
Q8Z9S7
Q8ZAE1
Q8ZAE3
Q8ZB56
Q8ZIE9
Q8ZKX0
Q8ZRU3
Q91WG8
Q91YN5
Q92180
Q921V5
Q92535
Q927U1
Q927W7
Q929Y2
Q92F69
Q92H88
Q92I58
Q92NL9
Q92PS3
Q92S27
Q931H5
Q937Z1
Q93CM1
Q940S3
Q97DD9
Q97E92
Q97F79
Q97GY4
Q97NQ4
Q97QW6
Q97QZ1
Q97R46
Q986Q6
Q989E5
Q98KB3
Q98LX2
Q99CW3
Q99NB2
Q99WA4
Q99Z78
Q9A163
Q9A5A1
Q9A5U7
Q9A5Z3
Q9BRB3
Q9BYG0
Q9CD44
Q9CEF8
Q9CF92
Q9CI17
Q9CIP4
Q9CK29
Q9CNG8
Q9CXR4
Q9F1N0
Q9FCG5
Q9H3H5
Q9HT22
Q9HVW7
Q9HW01
Q9IZK2
Q9JHG1
Q9JSZ7
Q9JWN3
Q9JWS7
Q9K0Y2
Q9K1P3
Q9K1Q9
Q9K6E5
Q9K6I0
Q9K9T0
Q9KGJ6
Q9KNH7
Q9KP62
Q9KPG7
Q9L6R5
Q9L6R7
Q9NDH7
Q9P109
Q9PDG4
Q9PE88
Q9PF81
Q9PJT7
Q9PLG2
Q9PNQ2
Q9PP65
Q9PPA2
Q9QYT7
Q9RNM6
Q9RVA6
Q9RW61
Q9RWP0
Q9WXW3
Q9WY74
Q9X0C4
Q9X1N5
Q9X1W4
Q9X4H4
Q9XGM8
Q9Y223
Q9Y2A9
Q9Y7L7
Q9Z3Z6
Q9Z702
Q9Z7Y2
Q9ZBA5
Q9ZCX3
Q9ZDC0
Q9ZH21
Q9ZK59
Q9ZLF6
Q9ZLI6

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:26

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  6  0  0  0 
  1  2  1  0  0  0  0 
  6  2  2  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
M  CHG  1   4  -1
M  CHG  1   5   1
M  END
> <ChEBI ID>
CHEBI:57731

> <ChEBI Name>
(R)-3-aminoisobutyric acid zwitterion

> <Star>
3

> <Definition>
Zwitterionic form of (<stereo>R</stereo>)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3.

> <InChI>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <SMILES>
C[C@H](C[NH3+])C([O-])=O

> <InChIKey>
QCHPKSFMDHPSNR-GSVOUGTGSA-N

> <Formulae>
C4H9NO2

> <Charge>
0

> <Mass>
103.11980

> <IUPAC Names>
(2R)-3-azaniumyl-2-methylpropanoate

> <Synonyms>
(2R)-3-amino-2-methylpropanoate
(2R)-3-ammonio-2-methylpropanoate

> <IntEnz Database Links>
EC 2.6.1.40

> <PubChem Database Links>
99437385

> <Rhea Database Links>
RHEA:18393
RHEA:37339

> <UniProt Database Links>
Q17QF0
Q3UEG6
Q5RFA3
Q64565
Q9BYV1

> <Last Modified>
06 Oct 2010

$$$$

  CDK    2/12/10,15:26

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  3 10  2  0  0  0  0 
  4 11  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5 12  1  1  0  0  0 
  3  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  4  1  0  0  0  0 
M  CHG  1   9  -1
M  CHG  1  12   1
M  END
> <ChEBI ID>
CHEBI:57743

> <ChEBI Name>
L-citrulline zwitterion

> <Star>
3

> <Definition>
Zwitterionic form of <stereo>L</stereo>-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3.

> <SMILES>
NC(=O)NCCC[C@H]([NH3+])C([O-])=O

> <InChI>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

> <InChIKey>
RHGKLRLOHDJJDR-BYPYZUCNSA-N

> <Formulae>
C6H13N3O3

> <Charge>
0

> <Mass>
175.18570

> <Synonyms>
(2S)-2-azaniumyl-5-(carbamoylamino)pentanoate
L-citrulline

> <IntEnz Database Links>
EC 1.14.13.165
EC 1.14.13.39
EC 2.1.3.3
EC 3.5.1.20
EC 3.5.3.18
EC 3.5.3.6
EC 6.3.4.5

> <PubChem Database Links>
135610320

> <Rhea Database Links>
RHEA:10932
RHEA:11940
RHEA:17305
RHEA:19513
RHEA:19597
RHEA:19897
RHEA:24664
RHEA:25173
RHEA:33935
RHEA:33943

> <UniProt Database Links>
A0AEM0
A0AKJ7
A0AYH4
A0JV26
A0K9X6
A0KFV3
A0KQG4
A0L251
A0LE34
A0LEB2
A0LUB9
A0LUC1
A0PP77
A0PP79
A0PW79
A0Q1Z2
A0QBT9
A0QHA8
A0QHB0
A0QYS6
A0QYS8
A0R969
A0RJM4
A0RP84
A0RR73
A0RUE9
A1A1W7
A1AG76
A1AJF5
A1ATU4
A1ATU5
A1AVI7
A1AWA3
A1AZB7
A1B3N7
A1BG29
A1JTL6
A1K7J8
A1K7J9
A1KHD9
A1KJ73
A1KJ75
A1KUZ7
A1KWJ8
A1R0R8
A1R591
A1RPR6
A1RVH4
A1S264
A1SJJ3
A1SRI3
A1TAA6
A1TLB7
A1TNA2
A1U324
A1U3U4
A1UH96
A1UUF5
A1V7X3
A1VEP9
A1VEQ0
A1VL71
A1VZ24
A1VZY2
A1W9F9
A1WUZ5
A1WUZ6
A2BJL6
A2BM26
A2BTT9
A2BZ94
A2C5I6
A2CE29
A2RDJ1
A2S7V6
A2SK99
A2SQ85
A3CLW6
A3CQQ4
A3CU82
A3DA23
A3DBU1
A3DL27
A3M663
A3MNB7
A3MWJ5
A3N1W5
A3N4T7
A3NQI1
A3PFJ6
A3PHL6
A3PNQ9
A3Q0T3
A3Q9C9
A4FDS0
A4FYS5
A4G3H1
A4G3H2
A4IRS3
A4J173
A4JLD9
A4QDZ4
A4SEI8
A4SHP4
A4SIM5
A4SZQ2
A4T6Q0
A4T9W4
A4T9W6
A4TKI3
A4TQQ1
A4VIU7
A4VU03
A4VXZ4
A4W094
A4W488
A4WEY6
A4WVX3
A4XKG4
A4XLM2
A4XRA9
A4XS43
A4YBT9
A4YI75
A4YJX9
A5CSJ0
A5CSJ2
A5CXM9
A5D510
A5E8P0
A5EXR1
A5F4Z4
A5F8P7
A5FQ73
A5FWI5
A5GDA4
A5GPT0
A5GX16
A5I524
A5I5A4
A5IHA3
A5ILL1
A5IN78
A5IRD9
A5IW62
A5N6U2
A5U144
A5U313
A5U315
A5UBF3
A5UFF8
A5UHA3
A5UMK3
A5V0J9
A5V656
A5VAK5
A5VIM0
A5VIN9
A5VJH1
A5VN19
A5VNP2
A5VZI0
A5WDJ2
A5WG08
A6M1Z4
A6Q1W6
A6Q3P9
A6QAX6
A6QC22
A6QFH2
A6QG68
A6QKC4
A6SW90
A6TEJ0
A6TL10
A6TWW1
A6U068
A6U519
A6UE09
A6UNM1
A6UTW9
A6V1S1
A6VJK4
A6VN06
A6VVI2
A6VWS0
A6W614
A6WTS0
A6WV13
A7FJE9
A7FMM5
A7FWM4
A7FWU6
A7GGI0
A7GGQ9
A7GKP8
A7GTR5
A7GYN4
A7GZL8
A7H345
A7H4E9
A7HSW4
A7I281
A7I3W8
A7IGW4
A7ML85
A7MSD7
A7MSD8
A7MXB9
A7NPB0
A7X0H5
A7X719
A7Z7M0
A7ZCL8
A7ZDF2
A7ZS69
A7ZVD3
A8A4Y7
A8A810
A8AA65
A8ACB1
A8AQ63
A8AUN6
A8AYL1
A8EUB2
A8F446
A8F7Z9
A8FG70
A8FL83
A8FM43
A8G1A4
A8G7L2
A8GL82
A8GZ21
A8IQ54
A8LE44
A8LE46
A8LN36
A8LPE0
A8LYQ9
A8Z067
A9BDR3
A9BM60
A9ERU2
A9HIQ4
A9IL50
A9IQ90
A9KHL4
A9KTY7
A9M4B1
A9M6S7
A9MEV5
A9MP33
A9N735
A9R622
A9VKE1
A9WQ88
A9WQ90
B0BQQ2
B0CCQ2
B0CII7
B0JM14
B0K4D8
B0KBW5
B0KUE7
B0RHD4
B0RHD5
B0S9J6
B0SJR2
B0T3Z9
B0TL85
B0UW58
B0V6G5
B1B557
B1H0L3
B1I814
B1I9W0
B1I9W1
B1IJJ6
B1IK08
B1IQV0
B1ISV4
B1J4I4
B1JPT9
B1K5H3
B1KND6
B1KXQ3
B1KXY1
B1LAP4
B1LFS3
B1MZP4
B1VH30
B1W3B3
B1WTK3
B1XGY3
B1XN65
B1XRS6
B1YJ35
B1Z0E2
B2G653
B2G669
B2G6Y6
B2GAF4
B2GKD7
B2HDL4
B2HR32
B2ING9
B2INH0
B2J6U2
B2JP23
B2JZQ2
B2S7X3
B2SY63
B2TQ23
B2U204
B2UBA3
B2UBA4
B2UML6
B2UYI0
B2VGA8
B2VL36
B3DSY7
B3ECP2
B3EJ62
B3GY96
B3PNI8
B3PWQ6
B3Q9D3
B3QN91
B3R6D6
B4E9G6
B4EM48
B4RQS8
B4S7R9
B4S9U5
B4T702
B4TJ09
B4TWE1
B4U1S0
B4U1S2
B5E3F7
B5E3F8
B5ED13
B5F6U1
B5F9Q1
B5FBP4
B5FI16
B5QZW1
B5RN40
B5RQH8
B5XMC1
B5XMC3
B5XSX1
B5YAL9
B5YS62
B6EMN8
B6EMS7
B6I1P6
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B7GGR4
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B7IK29
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C0R1H5
C0RGD6
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C1A051
C1A399
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C1ALZ2
C1ANT1
C1ASZ6
C1ASZ8
C1AXW8
C1CAZ3
C1CAZ4
C1CHE6
C1CHE7
C1CNC2
C1CU66
C1CU67
C1CXR6
C1D9Q4
C1DQV2
C1ER02
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C1KV84
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C3LJQ5
C3LR49
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C6DIG9
C6E6Y6
E6N013
O02849
O08322
O08557
O19072
O19114
O19132
O27322
O27495
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O34453
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O95865
O97069
P00480
P00481
P00966
P04391
P05150
P06960
P08308
P09034
P0A004
P0A092
P0A093
P0A094
P0A099
P0A5M9
P0A6E4
P0A6E5
P0C0B3
P0C0B4
P0C0C9
P0C0D0
P0C0N0
P0C0N1
P0C1A0
P0C1A1
P0C2E1
P0C2E4
P0C2P2
P0C2P3
P0C2U0
P0C2U1
P0C6P3
P0CL21
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P0CZ65
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P0DC83
P0DH57
P11066
P11724
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P35228
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P57799
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P59100
P59412
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P59605
P59606
P59607
P59608
P59609
P59778
P59779
P59846
P61520
P61521
P61522
P61523
P61524
P61525
P61526
P61527
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P63553
P63554
P63643
P63644
P63645
P65601
P65602
P65603
P65604
P65605
P65606
P65607
P65608
P65610
P68746
P68747
P68770
P70313
P70708
P75473
P75475
P77973
P78605
P79209
P79290
P84010
P85910
P96108
P96134
P96172
P97270
P99073
P9WIT8
P9WIT9
P9WPW6
P9WPW7
P9WQ04
P9WQ05
Q01322
Q01323
Q01324
Q01325
Q01326
Q01327
Q01Y56
Q02047
Q02QZ6
Q032X6
Q033U7
Q03DS0
Q03DS2
Q03IP8
Q03NY8
Q03NY9
Q03W70
Q04EV5
Q04FC0
Q04I25
Q04MW7
Q04P84
Q056F0
Q058D6
Q05FN6
Q06518
Q06734
Q07GY2
Q07VN9
Q08016
Q08642
Q089K8
Q0AB32
Q0AEE3
Q0AEE4
Q0AKJ6
Q0B4C4
Q0BVJ1
Q0BWI1
Q0C4M2
Q0HDU8
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Q0I4M1
Q0I607
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Q0RFB2
Q0S4V3
Q0SI56
Q0SI58
Q0SM07
Q0SM08
Q0SWK5
Q0SWK6
Q0SXJ4
Q0T0B0
Q0T9E0
Q0TCT8
Q0TTA5
Q0TUR4
Q0TUR5
Q0VRM5
Q117P0
Q11D10
Q11G43
Q12D55
Q12SM7
Q12XK3
Q13D88
Q13UR1
Q15X83
Q169P2
Q16D10
Q186Z6
Q18E28
Q18E36
Q1AS35
Q1B7R1
Q1BLH4
Q1BU60
Q1CGZ2
Q1CM06
Q1GCK1
Q1GIW7
Q1GVV6
Q1H0L0
Q1H0L1
Q1IE03
Q1IIZ2
Q1IWM3
Q1J5Q4
Q1J5Q6
Q1JAR2
Q1JAR4
Q1JFY9
Q1JFZ1
Q1JKW3
Q1JKW5
Q1LJA1
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Q1MEZ8
Q1MLV9
Q1MQL7
Q1Q9L2
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Q2G933
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Q2LT97
Q2LT98
Q2N9H9
Q2NEC4
Q2NI83
Q2RG67
Q2RMV0
Q2SB21
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Q2ST29
Q2T1W2
Q2W896
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Q2YPH2
Q2YPQ8
Q2YWS4
Q2YZ66
Q30QT1
Q30TL4
Q30YB7
Q30YB8
Q317T4
Q319M8
Q31H63
Q31I95
Q31SC8
Q31TJ4
Q31W50
Q328S8
Q32BG2
Q38YQ6
Q392V6
Q39DI7
Q39Z72
Q39Z73
Q3A1V1
Q3A1V3
Q3A9W4
Q3A9W5
Q3AG78
Q3ASI2
Q3AVL9
Q3B425
Q3IHT8
Q3IME2
Q3IYJ1
Q3J4X5
Q3J8G0
Q3J9C8
Q3JWY8
Q3JYE2
Q3K3Q4
Q3K7K0
Q3MB19
Q3MBE6
Q3SHT1
Q3SNT5
Q3SVB0
Q3SX44
Q3YS95
Q3YU98
Q3YX68
Q3Z727
Q3ZYG0
Q43814
Q465R0
Q469Z8
Q46I72
Q46XK9
Q47BL9
Q47BM0
Q47N84
Q47NE4
Q48296
Q489P3
Q48F14
Q48SI7
Q49WA0
Q4FNX4
Q4FR79
Q4FT48
Q4J8F1
Q4J8Z2
Q4JVZ8
Q4K749
Q4L4X7
Q4L9J9
Q4L9V8
Q4QJM0
Q4ZPK0
Q51742
Q55497
Q57F56
Q57FU2
Q57GD5
Q58291
Q59283
Q59491
Q5E2E7
Q5E7U3
Q5E7U4
Q5F5G5
Q5F7E6
Q5FH27
Q5FUA8
Q5HBF2
Q5HCR2
Q5HCR3
Q5HEK7
Q5HGR3
Q5HHC4
Q5HKU2
Q5HQK0
Q5HUG8
Q5HVA9
Q5JI16
Q5KW94
Q5LUT9
Q5LWG3
Q5LXZ8
Q5M2K2
Q5M8Z6
Q5N1N8
Q5N1Z2
Q5NNQ0
Q5P0Z7
Q5P0Z8
Q5QWZ9
Q5UZ46
Q5WED8
Q5WZ50
Q5X7P9
Q5XAY2
Q5XAY4
Q5YYD3
Q5ZJ23
Q5ZY78
Q60174
Q606D8
Q609X7
Q62600
Q62EQ4
Q62KD8
Q62KD9
Q62M76
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Q635F4
Q63U72
Q63U73
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Q65G67
Q65SH4
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Q65ZT1
Q66C31
Q66F14
Q66GP9
Q66I24
Q67JZ8
Q67KE1
Q6AA77
Q6AA78
Q6ACL1
Q6AGC9
Q6AR58
Q6AR59
Q6DA71
Q6DAZ8
Q6FCH8
Q6G639
Q6G640
Q6G818
Q6GA45
Q6GAW5
Q6GDG7
Q6GDG8
Q6GFE2
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Q6GIC7
Q6HCP7
Q6HE32
Q6HP28
Q6HP29
Q6L135
Q6L1N7
Q6LG09
Q6LUW9
Q6LVG8
Q6LZS1
Q6MG60
Q6N0J0
Q6NCS7
Q6NHG6
Q6TGC4
Q6TK73
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Q71XS4
Q71Z80
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Q8CPU3
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Q8CU41
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Q8DCF4
Q8DCF5
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Q8DJW4
Q8DKY7
Q8DRI5
Q8DVC9
Q8DWQ2
Q8E272
Q8E2K0
Q8E7N1
Q8EK28
Q8EK29
Q8ELT8
Q8ET05
Q8EVF5
Q8EYP7
Q8F2D1
Q8FAD6
Q8FAD9
Q8FAE1
Q8FTM9
Q8FTN1
Q8G2L7
Q8G376
Q8G5F2
Q8G998
Q8G999
Q8GDU2
Q8GG79
Q8GND4
Q8K3V4
Q8KA60
Q8KDE0
Q8KDE2
Q8NUK7
Q8NUK8
Q8NX44
Q8NXF2
Q8P8J4
Q8PK26
Q8Q0J1
Q8Q0U5
Q8R7C2
Q8RCA4
Q8RP83
Q8T8C0
Q8TKT5
Q8TNY5
Q8TWG4
Q8TWU0
Q8U484
Q8UC31
Q8UI70
Q8VW55
Q8X9M0
Q8XCB8
Q8XMJ7
Q8XWC0
Q8XWC1
Q8Y5H2
Q8Y6U5
Q8YAS0
Q8YEK8
Q8YFA2
Q8YMM6
Q8YMX6
Q8Z123
Q8Z125
Q8Z127
Q8Z3H5
Q8ZBG8
Q8ZFV7
Q8ZK33
Q8ZK35
Q8ZLT0
Q8ZU97
Q8ZW40
Q90703
Q92037
Q92091
Q929S9
Q92BC1
Q92FR7
Q92L73
Q92S99
Q92YG5
Q92ZT1
Q92ZT2
Q935Y4
Q936V7
Q93JF1
Q93JQ8
Q93K67
Q970V0
Q971Y3
Q97A55
Q97C32
Q97KE6
Q97M82
Q97NA4
Q97ZM1
Q988I1
Q98BB6
Q98E81
Q99LD8
Q9A653
Q9ABU1
Q9CC10
Q9CC11
Q9CHD1
Q9CWS0
Q9HIK9
Q9HKF1
Q9HMQ2
Q9HY84
Q9I4E3
Q9I9M2
Q9JTI4
Q9JWM1
Q9JXC1
Q9K4Y8
Q9K4Y9
Q9K4Z3
Q9K4Z4
Q9K575
Q9K576
Q9K820
Q9K8V8
Q9KNT8
Q9KP68
Q9KUU2
Q9N1U7
Q9PEM9
Q9PHK7
Q9PNU6
Q9R3D1
Q9RJN1
Q9RR97
Q9RWJ4
Q9RY70
Q9SZX3
Q9TUX8
Q9ULC6
Q9ULW8
Q9UM07
Q9UX31
Q9X2A1
Q9X7M4
Q9Y2J8
Q9YAE7
Q9YHY9
Q9Z0J4
Q9Z183
Q9Z184
Q9Z185
Q9ZB62
Q9ZIX8

> <Last Modified>
05 May 2015

$$$$

CDK    2/12/10,15:26

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -3.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -4.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -4.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -3.8910    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -4.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0 
  2 20  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3 18  1  0  0  0  0 
  4  1  1  0  0  0  0 
  2  4  1  0  0  0  0 
 23  4  2  0  0  0  0 
  5 21  2  0  0  0  0 
  3  5  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7  6  1  0  0  0  0 
  6 10  1  0  0  0  0 
  8  7  1  0  0  0  0 
  8 13  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 12  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 12 16  1  0  0  0  0 
 14 13  1  0  0  0  0 
 16 14  1  0  0  0  0 
 16 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 19 18  1  0  0  0  0 
 20 19  2  0  0  0  0 
 21 22  1  0  0  0  0 
M  CHG  1  17  -1
M  END
> <ChEBI ID>
CHEBI:57746

> <ChEBI Name>
3',5'-cyclic GMP(1-)

> <Star>
3

> <Definition>
The conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3.

> <InChIKey>
ZOOGRGPOEVQQDX-UUOKFMHZSA-M

> <InChI>
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1

> <SMILES>
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O

> <Formulae>
C10H11N5O7P

> <Charge>
-1

> <Mass>
344.19740

> <IUPAC Names>
guanosine 3',5'-phosphate

> <Synonyms>
3',5'-cyclic GMP
3',5'-cyclic GMP anion

> <Beilstein Registry Numbers>
4030890
7235136

> <Gmelin Registry Numbers>
1336501

> <IntEnz Database Links>
EC 3.1.4.35
EC 4.6.1.2

> <PubChem Database Links>
99437397

> <Rhea Database Links>
RHEA:13665
RHEA:16957

> <UniProt Database Links>
B0G0Y8
B3LVW5
B3P3K2
B4G4E5
B4HEM4
B4JXX2
B4K9L4
B4LVU6
B4NAL6
B4PSS5
B4QZU1
O02298
O02740
O19179
O54735
O54865
O55175
O70628
O75343
O76074
O76083
O77746
P04972
P09174
P0C1Q2
P11528
P11541
P12019
P16065
P16066
P16067
P16068
P16499
P16586
P18293
P18545
P18910
P19686
P19687
P20594
P20595
P22571
P22717
P23439
P23440
P23897
P25092
P27664
P33402
P33726
P35913
P46197
P51160
P51839
P51840
P51841
P51842
P52731
P52785
P54827
P55202
P55203
P55204
P55205
P61248
P61249
P61250
P70106
P90895
P92006
Q02108
Q02153
Q02846
Q07093
Q07553
Q09435
Q13956
Q1KKS3
Q28156
Q28263
Q298P4
Q3UWA6
Q4ZHR9
Q4ZHS0
Q54HY0
Q553Y7
Q5SDA5
Q6DNF3
Q6DNF4
Q6DNF7
Q6TL19
Q6VVW5
Q86C56
Q8CA95
Q8CG03
Q8INF0
Q8MLZ3
Q8MM62
Q8VID6
Q91ZQ1
Q9EQQ8
Q9ERL9
Q9HCR9
Q9QYJ6
Q9VEU5
Q9VEU6
Q9VFI9
Q9VJ79
Q9WVI4
Q9Y233

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  10061015542D          

 55 59  0  0  1  0            999 V2000
    5.4585   -8.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -8.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -7.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -8.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -7.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -8.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613   -8.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288   -8.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -7.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -8.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -7.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5835   -8.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9899   -8.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -8.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023   -7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   -8.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774   -7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4121   -8.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7871   -8.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4544   -8.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1995   -7.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1196   -8.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3745   -7.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391   -8.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -8.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -6.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -6.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -6.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9485   -6.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9306   -6.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7455   -6.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9549   -6.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420   -6.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870   -5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0350   -4.6441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3840   -5.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042   -6.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   -6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4607   -4.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7462   -3.6279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1752   -3.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7184   -2.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1752   -2.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4607   -2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0317   -4.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0318   -2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4607   -1.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   -1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4607   -4.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0318   -4.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6042   -2.8030    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3431   -6.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  6 10  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 12 16  1  0  0  0  0
 18 14  1  0  0  0  0
 20 19  1  0  0  0  0
 22 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 18 22  2  0  0  0  0
 24 20  2  0  0  0  0
 25  4  2  0  0  0  0
 26  5  1  0  0  0  0
 27 26  2  0  0  0  0
 28  3  1  0  0  0  0
 29 11  1  0  0  0  0
 30 15  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 33  9  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 34 35  1  0  0  0  0
 38 17  1  0  0  0  0
 39 38  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  6  0  0  0
 43 47  1  1  0  0  0
 45 48  1  6  0  0  0
 44 49  1  1  0  0  0
 50 49  2  0  0  0  0
 40 51  1  1  0  0  0
 39 52  1  0  0  0  0
 52 51  1  0  0  0  0
 52 53  2  0  0  0  0
 49 54  1  0  0  0  0
 31 55  2  0  0  0  0
M  CHG  2  36  -1  54  -1
M  END
> <ChEBI ID>
CHEBI:57767

> <ChEBI Name>
mono(glucosyluronic acid)bilirubin(2-)

> <Star>
3

> <Definition>
A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3.

> <InChIKey>
ARBDURHEPGRPSR-GEADQAOESA-L

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C

> <InChI>
InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1

> <Formulae>
C39H42N4O12

> <Charge>
-2

> <Mass>
758.77040

> <IUPAC Names>
1-O-{3-[8-(carboxylatoethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronate

> <Synonyms>
bilirubin-glucuronoside
mono(glucosyluronic acid)bilirubin dianion

> <IntEnz Database Links>
EC 2.4.1.95

> <PubChem Database Links>
99437410

> <Rhea Database Links>
RHEA:16885

> <Last Modified>
10 Mar 2014

$$$$

  CDK    2/12/10,15:26

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.0401   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -3.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765   -4.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -3.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765   -5.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  5  1  1  0  0  0  0 
  4  1  2  0  0  0  0 
  3  2  2  0  0  0  0 
  6  3  1  0  0  0  0 
  7  6  2  0  0  0  0 
  8  6  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10  8  2  0  0  0  0 
 11  9  2  0  0  0  0 
 12  9  1  0  0  0  0 
 11 10  1  0  0  0  0 
 13 11  1  0  0  0  0 
M  CHG  1   5  -1
M  END
> <ChEBI ID>
CHEBI:57770

> <ChEBI Name>
trans-caffeate

> <Star>
3

> <Definition>
The conjugate base of <stereo>trans</stereo>-caffeic acid; major species at pH 7.3.

> <InChIKey>
QAIPRVGONGVQAS-DUXPYHPUSA-M

> <InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+

> <SMILES>
Oc1ccc(\C=C\C([O-])=O)cc1O

> <Formulae>
C9H7O4

> <Charge>
-1

> <Mass>
179.14950

> <IUPAC Names>
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <Synonyms>
(2E)-3-(3,4-dihydroxyphenyl)acrylate
3,4-dihydroxy-trans-cinnamate
trans-caffeate
trans-caffeate anion
trans-caffeate(1-)

> <Beilstein Registry Numbers>
8986917

> <Gmelin Registry Numbers>
1824843

> <IntEnz Database Links>
EC 1.13.11.22
EC 2.1.1.68
EC 2.8.3.23

> <PubChem Database Links>
99437413

> <Rhea Database Links>
RHEA:20225
RHEA:22216
RHEA:36299
RHEA:38027
RHEA:49264

> <UniProt Database Links>
O23760
O81646
O82054
P28002
P46484
Q00763
Q06509
Q41086
Q43046
Q43047
Q43239
Q43609
Q6T1F5
Q8GU25
Q8LL87
Q8W013
Q9FK25
Q9FQY8
Q9SWC2
Q9XGV9
Q9XGW0

> <Last Modified>
10 Nov 2014

$$$$

CDK    2/12/10,15:27

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -1.6236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -3.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -4.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  6  0  0  0 
  2  1  1  0  0  0  0 
  2  6  1  6  0  0  0 
  3  2  1  0  0  0  0 
  3  8  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  5 18  1  1  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 15 16  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 22 26  1  1  0  0  0 
 22 25  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 24  2  0  0  0  0 
M  CHG  1  23  -1
M  CHG  1  26   1
M  END
> <ChEBI ID>
CHEBI:57856

> <ChEBI Name>
S-adenosyl-L-homocysteine zwitterion

> <Star>
3

> <Definition>
Zwitterionic form of <element>S</element>-adenosyl-<stereo>L</stereo>-homocysteine arising from migration of a proton from the carboxy group to the <locant>alpha</locant>-amino group; major species at pH 7.3.

> <InChIKey>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <InChI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <SMILES>
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O

> <Formulae>
C14H20N6O5S

> <Charge>
0

> <Mass>
384.41100

> <IUPAC Names>
5'-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5'-thioadenosine

> <Synonyms>
S-adenosyl-L-homocysteine

> <IntEnz Database Links>
EC 2.1.1.1
EC 2.1.1.10
EC 2.1.1.101
EC 2.1.1.102
EC 2.1.1.103
EC 2.1.1.104
EC 2.1.1.105
EC 2.1.1.106
EC 2.1.1.107
EC 2.1.1.108
EC 2.1.1.109
EC 2.1.1.11
EC 2.1.1.110
EC 2.1.1.111
EC 2.1.1.114
EC 2.1.1.115
EC 2.1.1.116
EC 2.1.1.117
EC 2.1.1.118
EC 2.1.1.119
EC 2.1.1.12
EC 2.1.1.120
EC 2.1.1.121
EC 2.1.1.122
EC 2.1.1.124
EC 2.1.1.125
EC 2.1.1.126
EC 2.1.1.128
EC 2.1.1.129
EC 2.1.1.130
EC 2.1.1.131
EC 2.1.1.132
EC 2.1.1.133
EC 2.1.1.137
EC 2.1.1.139
EC 2.1.1.140
EC 2.1.1.141
EC 2.1.1.142
EC 2.1.1.143
EC 2.1.1.144
EC 2.1.1.145
EC 2.1.1.146
EC 2.1.1.147
EC 2.1.1.149
EC 2.1.1.15
EC 2.1.1.150
EC 2.1.1.151
EC 2.1.1.152
EC 2.1.1.153
EC 2.1.1.154
EC 2.1.1.155
EC 2.1.1.156
EC 2.1.1.157
EC 2.1.1.158
EC 2.1.1.159
EC 2.1.1.16
EC 2.1.1.160
EC 2.1.1.161
EC 2.1.1.162
EC 2.1.1.163
EC 2.1.1.164
EC 2.1.1.165
EC 2.1.1.166
EC 2.1.1.167
EC 2.1.1.168
EC 2.1.1.169
EC 2.1.1.17
EC 2.1.1.170
EC 2.1.1.171
EC 2.1.1.172
EC 2.1.1.173
EC 2.1.1.174
EC 2.1.1.175
EC 2.1.1.176
EC 2.1.1.177
EC 2.1.1.178
EC 2.1.1.179
EC 2.1.1.180
EC 2.1.1.181
EC 2.1.1.182
EC 2.1.1.183
EC 2.1.1.184
EC 2.1.1.185
EC 2.1.1.186
EC 2.1.1.187
EC 2.1.1.188
EC 2.1.1.189
EC 2.1.1.190
EC 2.1.1.191
EC 2.1.1.192
EC 2.1.1.193
EC 2.1.1.195
EC 2.1.1.196
EC 2.1.1.197
EC 2.1.1.198
EC 2.1.1.199
EC 2.1.1.2
EC 2.1.1.20
EC 2.1.1.200
EC 2.1.1.201
EC 2.1.1.202
EC 2.1.1.203
EC 2.1.1.204
EC 2.1.1.205
EC 2.1.1.206
EC 2.1.1.207
EC 2.1.1.208
EC 2.1.1.209
EC 2.1.1.210
EC 2.1.1.211
EC 2.1.1.212
EC 2.1.1.213
EC 2.1.1.214
EC 2.1.1.215
EC 2.1.1.216
EC 2.1.1.217
EC 2.1.1.218
EC 2.1.1.219
EC 2.1.1.22
EC 2.1.1.220
EC 2.1.1.221
EC 2.1.1.222
EC 2.1.1.223
EC 2.1.1.224
EC 2.1.1.225
EC 2.1.1.226
EC 2.1.1.227
EC 2.1.1.228
EC 2.1.1.229
EC 2.1.1.230
EC 2.1.1.232
EC 2.1.1.233
EC 2.1.1.234
EC 2.1.1.235
EC 2.1.1.236
EC 2.1.1.237
EC 2.1.1.238
EC 2.1.1.239
EC 2.1.1.240
EC 2.1.1.241
EC 2.1.1.242
EC 2.1.1.243
EC 2.1.1.25
EC 2.1.1.254
EC 2.1.1.255
EC 2.1.1.26
EC 2.1.1.260
EC 2.1.1.261
EC 2.1.1.262
EC 2.1.1.263
EC 2.1.1.264
EC 2.1.1.265
EC 2.1.1.266
EC 2.1.1.267
EC 2.1.1.27
EC 2.1.1.270
EC 2.1.1.271
EC 2.1.1.272
EC 2.1.1.273
EC 2.1.1.274
EC 2.1.1.275
EC 2.1.1.276
EC 2.1.1.277
EC 2.1.1.278
EC 2.1.1.279
EC 2.1.1.28
EC 2.1.1.281
EC 2.1.1.282
EC 2.1.1.283
EC 2.1.1.284
EC 2.1.1.285
EC 2.1.1.286
EC 2.1.1.287
EC 2.1.1.288
EC 2.1.1.289
EC 2.1.1.290
EC 2.1.1.291
EC 2.1.1.292
EC 2.1.1.293
EC 2.1.1.294
EC 2.1.1.295
EC 2.1.1.297
EC 2.1.1.298
EC 2.1.1.300
EC 2.1.1.301
EC 2.1.1.302
EC 2.1.1.303
EC 2.1.1.304
EC 2.1.1.305
EC 2.1.1.306
EC 2.1.1.307
EC 2.1.1.309
EC 2.1.1.310
EC 2.1.1.311
EC 2.1.1.312
EC 2.1.1.313
EC 2.1.1.314
EC 2.1.1.315
EC 2.1.1.316
EC 2.1.1.317
EC 2.1.1.318
EC 2.1.1.319
EC 2.1.1.320
EC 2.1.1.321
EC 2.1.1.322
EC 2.1.1.323
EC 2.1.1.33
EC 2.1.1.34
EC 2.1.1.35
EC 2.1.1.36
EC 2.1.1.37
EC 2.1.1.38
EC 2.1.1.39
EC 2.1.1.4
EC 2.1.1.40
EC 2.1.1.41
EC 2.1.1.43
EC 2.1.1.44
EC 2.1.1.47
EC 2.1.1.48
EC 2.1.1.50
EC 2.1.1.51
EC 2.1.1.52
EC 2.1.1.53
EC 2.1.1.55
EC 2.1.1.59
EC 2.1.1.60
EC 2.1.1.61
EC 2.1.1.62
EC 2.1.1.64
EC 2.1.1.65
EC 2.1.1.66
EC 2.1.1.68
EC 2.1.1.69
EC 2.1.1.7
EC 2.1.1.70
EC 2.1.1.71
EC 2.1.1.72
EC 2.1.1.75
EC 2.1.1.76
EC 2.1.1.77
EC 2.1.1.78
EC 2.1.1.79
EC 2.1.1.8
EC 2.1.1.80
EC 2.1.1.82
EC 2.1.1.83
EC 2.1.1.84
EC 2.1.1.85
EC 2.1.1.87
EC 2.1.1.88
EC 2.1.1.89
EC 2.1.1.9
EC 2.1.1.91
EC 2.1.1.92
EC 2.1.1.93
EC 2.1.1.94
EC 2.1.1.95
EC 2.1.1.96
EC 2.1.1.97
EC 2.1.1.98
EC 2.1.1.99
EC 2.1.1.n1
EC 2.1.1.n10
EC 2.1.1.n12
EC 2.1.1.n13
EC 2.1.1.n14
EC 2.1.1.n4
EC 2.1.1.n6
EC 2.1.1.n7
EC 2.1.1.n8
EC 2.1.1.n9
EC 2.3.1.161
EC 2.3.1.231
EC 2.3.1.244
EC 2.8.4.3
EC 2.8.4.4
EC 2.8.4.5
EC 3.2.2.9
EC 3.3.1.1
EC 3.5.4.28
EC 6.3.2.40

> <PubChem Database Links>
99437478

> <Rhea Database Links>
RHEA:10024
RHEA:10072
RHEA:10280
RHEA:10444
RHEA:10496
RHEA:10656
RHEA:10996
RHEA:11104
RHEA:11164
RHEA:11336
RHEA:11432
RHEA:11504
RHEA:11684
RHEA:11696
RHEA:11808
RHEA:11892
RHEA:11988
RHEA:12108
RHEA:12112
RHEA:12176
RHEA:12180
RHEA:12508
RHEA:12705
RHEA:12761
RHEA:12805
RHEA:13005
RHEA:13137
RHEA:13349
RHEA:13681
RHEA:13761
RHEA:14121
RHEA:14205
RHEA:14313
RHEA:14393
RHEA:14589
RHEA:14773
RHEA:14809
RHEA:14865
RHEA:14969
RHEA:15025
RHEA:15037
RHEA:15105
RHEA:15197
RHEA:15201
RHEA:15293
RHEA:15373
RHEA:15453
RHEA:15561
RHEA:15573
RHEA:16181
RHEA:16497
RHEA:16593
RHEA:16785
RHEA:16841
RHEA:16849
RHEA:16893
RHEA:16925
RHEA:17049
RHEA:17081
RHEA:17105
RHEA:17269
RHEA:17321
RHEA:17405
RHEA:17409
RHEA:17477
RHEA:17549
RHEA:17565
RHEA:17573
RHEA:17673
RHEA:17789
RHEA:17805
RHEA:17809
RHEA:17833
RHEA:17901
RHEA:17933
RHEA:17997
RHEA:18261
RHEA:18277
RHEA:18521
RHEA:18541
RHEA:18565
RHEA:18577
RHEA:18717
RHEA:18861
RHEA:18877
RHEA:19089
RHEA:19301
RHEA:19369
RHEA:19569
RHEA:19609
RHEA:19613
RHEA:19937
RHEA:19941
RHEA:20077
RHEA:20145
RHEA:20225
RHEA:20241
RHEA:20365
RHEA:20429
RHEA:20716
RHEA:20944
RHEA:20992
RHEA:21044
RHEA:21092
RHEA:21128
RHEA:21244
RHEA:21556
RHEA:21608
RHEA:21708
RHEA:21820
RHEA:21832
RHEA:21872
RHEA:21972
RHEA:22012
RHEA:22200
RHEA:22280
RHEA:22536
RHEA:22744
RHEA:23012
RHEA:23248
RHEA:23548
RHEA:23808
RHEA:23884
RHEA:24012
RHEA:24096
RHEA:24140
RHEA:24280
RHEA:24312
RHEA:24452
RHEA:24604
RHEA:24894
RHEA:25269
RHEA:25321
RHEA:25325
RHEA:25629
RHEA:25633
RHEA:26273
RHEA:26277
RHEA:26285
RHEA:26321
RHEA:26325
RHEA:26462
RHEA:26466
RHEA:27353
RHEA:27357
RHEA:27361
RHEA:27365
RHEA:27493
RHEA:27497
RHEA:27501
RHEA:27770
RHEA:27774
RHEA:28014
RHEA:28286
RHEA:28679
RHEA:30063
RHEA:30903
RHEA:31371
RHEA:31411
RHEA:31539
RHEA:31615
RHEA:31623
RHEA:31639
RHEA:31643
RHEA:31671
RHEA:31759
RHEA:31907
RHEA:32099
RHEA:32103
RHEA:32107
RHEA:32111
RHEA:32291
RHEA:32347
RHEA:32351
RHEA:32459
RHEA:32463
RHEA:32467
RHEA:32475
RHEA:32519
RHEA:32647
RHEA:32651
RHEA:32663
RHEA:32735
RHEA:32739
RHEA:32767
RHEA:33255
RHEA:34007
RHEA:34435
RHEA:34539
RHEA:34591
RHEA:34643
RHEA:34647
RHEA:34651
RHEA:34655
RHEA:34659
RHEA:34663
RHEA:34667
RHEA:34671
RHEA:34899
RHEA:35091
RHEA:35383
RHEA:35387
RHEA:35471
RHEA:35483
RHEA:35767
RHEA:36067
RHEA:36095
RHEA:36099
RHEA:36103
RHEA:36107
RHEA:36111
RHEA:36115
RHEA:36119
RHEA:36123
RHEA:36127
RHEA:36131
RHEA:36155
RHEA:36247
RHEA:36415
RHEA:36419
RHEA:36423
RHEA:36427
RHEA:36623
RHEA:36635
RHEA:36639
RHEA:36643
RHEA:36651
RHEA:36655
RHEA:36899
RHEA:36903
RHEA:37063
RHEA:37067
RHEA:37075
RHEA:37079
RHEA:37083
RHEA:37087
RHEA:37119
RHEA:37875
RHEA:37887
RHEA:37903
RHEA:37979
RHEA:37991
RHEA:37999
RHEA:38007
RHEA:38091
RHEA:38095
RHEA:38311
RHEA:38471
RHEA:38475
RHEA:38479
RHEA:38907
RHEA:39979
RHEA:40551
RHEA:41428
RHEA:41536
RHEA:41540
RHEA:41544
RHEA:41548
RHEA:41740
RHEA:42396
RHEA:42628
RHEA:42632
RHEA:42640
RHEA:42652
RHEA:42708
RHEA:42712
RHEA:42720
RHEA:42724
RHEA:42728
RHEA:42732
RHEA:42736
RHEA:42740
RHEA:42744
RHEA:42748
RHEA:42752
RHEA:42756
RHEA:42772
RHEA:42776
RHEA:42780
RHEA:42784
RHEA:42788
RHEA:42852
RHEA:42896
RHEA:42900
RHEA:42904
RHEA:42908
RHEA:42912
RHEA:42916
RHEA:42920
RHEA:42924
RHEA:42928
RHEA:42932
RHEA:42936
RHEA:42940
RHEA:42944
RHEA:42948
RHEA:42952
RHEA:42956
RHEA:42968
RHEA:43084
RHEA:43088
RHEA:43092
RHEA:43096
RHEA:43100
RHEA:43124
RHEA:43128
RHEA:43132
RHEA:43136
RHEA:43140
RHEA:43144
RHEA:43148
RHEA:43152
RHEA:43156
RHEA:43160
RHEA:43172
RHEA:43176
RHEA:43180
RHEA:43184
RHEA:43188
RHEA:43192
RHEA:43196
RHEA:43200
RHEA:43204
RHEA:43208
RHEA:43212
RHEA:43220
RHEA:43228
RHEA:43332
RHEA:43612
RHEA:43700
RHEA:43720
RHEA:43736
RHEA:43772
RHEA:43784
RHEA:43792
RHEA:44380
RHEA:44400
RHEA:44404
RHEA:44412
RHEA:44452
RHEA:44480
RHEA:44484
RHEA:44488
RHEA:44492
RHEA:44592
RHEA:44608
RHEA:44612
RHEA:44740
RHEA:44752
RHEA:44756
RHEA:44760
RHEA:44764
RHEA:44776
RHEA:44780
RHEA:44784
RHEA:44788
RHEA:44792
RHEA:44796
RHEA:45020
RHEA:45100
RHEA:45104
RHEA:45852
RHEA:46112
RHEA:46696
RHEA:46804
RHEA:46808
RHEA:46948
RHEA:47640
RHEA:47644
RHEA:47732
RHEA:47736
RHEA:47752
RHEA:47756
RHEA:47760
RHEA:47764
RHEA:47768
RHEA:47772
RHEA:47776
RHEA:47784
RHEA:47788
RHEA:47792
RHEA:48096
RHEA:48100
RHEA:48104
RHEA:48108
RHEA:48112
RHEA:48116
RHEA:48396
RHEA:48544
RHEA:48628
RHEA:49036
RHEA:49040
RHEA:49112
RHEA:49128
RHEA:49132
RHEA:49148
RHEA:49152
RHEA:49156
RHEA:49168
RHEA:49172
RHEA:49176
RHEA:49180

> <UniProt Database Links>
A0AEZ3
A0AFA6
A0AFT6
A0AIU3
A0AJ67
A0AJP7
A0AK43
A0AKE1
A0B5L3
A0B6S6
A0B7V2
A0B879
A0B8A1
A0B913
A0B9Q9
A0B9U1
A0CC46
A0JMZ4
A0JU87
A0JV86
A0JXT9
A0K1I7
A0K2U3
A0K2X1
A0K478
A0K594
A0K5L4
A0K5P7
A0K6C1
A0K7T8
A0K7U1
A0K7U6
A0K973
A0KAD1
A0KAF5
A0KAS4
A0KEG6
A0KEQ6
A0KG25
A0KGG9
A0KGH9
A0KGT8
A0KHC4
A0KHE0
A0KHV5
A0KIZ1
A0KJ41
A0KJJ9
A0KKF0
A0KKI5
A0KKK7
A0KLD7
A0KN93
A0KNF1
A0KNV5
A0KP37
A0KPC4
A0KPP9
A0KPY0
A0KQJ4
A0KQR3
A0KQY8
A0KR27
A0KRF2
A0KRK4
A0KSQ0
A0KTP8
A0KTU3
A0KTW2
A0KTY8
A0KU76
A0KU88
A0KUE8
A0KUJ2
A0KV89
A0KVL6
A0KW34
A0KWN3
A0KZ99
A0KZM1
A0KZQ7
A0L064
A0L0G4
A0L0I8
A0L0V1
A0L1M4
A0L1Q0
A0L2I5
A0L3L9
A0L4K5
A0L4N8
A0L4Y8
A0L5N9
A0L8B5
A0L8U7
A0L9S5
A0LA32
A0LA84
A0LBZ1
A0LC14
A0LCY8
A0LE46
A0LGZ0
A0LHE3
A0LI59
A0LL58
A0LLH7
A0LM89
A0LMI3
A0LNY2
A0LQM1
A0LR93
A0LTL5
A0LV48
A0LV70
A0LXL4
A0LXM6
A0LY94
A0LZ03
A0LZ51
A0M0D0
A0M4S0
A0M534
A0M5W6
A0PLV5
A0PMW8
A0PN72
A0PQ89
A0PRF5
A0PTJ6
A0PXE8
A0Q055
A0Q0Y0
A0Q112
A0Q2J7
A0Q3W9
A0Q444
A0Q526
A0Q549
A0Q5E0
A0Q5I5
A0Q5J5
A0Q621
A0Q6H0
A0Q7Q5
A0Q814
A0Q842
A0Q859
A0QBW0
A0QF44
A0QM44
A0QME9
A0QRH1
A0QVE4
A0R024
A0R213
A0R5M8
A0R8B4
A0RCM7
A0RHL4
A0RHN7
A0RHT9
A0RIY7
A0RJT7
A0RLN8
A0RMM1
A0RMQ7
A0RNH4
A0RPL1
A0RPR6
A0RQ83
A0RQ93
A0RR76
A0RRT6
A0RRU0
A0RV28
A0RYD1
A0ZZV4
A1A0E0
A1A0L0
A1A1I4
A1A2F7
A1A3W3
A1A4L5
A1A7A0
A1A7C7
A1A7K5
A1A8R1
A1A947
A1A998
A1A9L8
A1A9N6
A1AB99
A1AC00
A1ADH3
A1AE55
A1AE69
A1AEA5
A1AET7
A1AEX2
A1AEZ3
A1AFE6
A1AG02
A1AG82
A1AGI0
A1AGQ2
A1AH34
A1AHS0
A1AI22
A1AIE7
A1AJP2
A1AL40
A1ASL8
A1ASW6
A1AU69
A1AV33
A1AV41
A1AVB2
A1AVU5
A1AVX1
A1AW32
A1AW44
A1AXP6
A1AXX8
A1AZK1
A1B0G4
A1B475
A1B4Z8
A1B510
A1B5M0
A1B962
A1BAN1
A1BDC1
A1BEZ2
A1BFM9
A1BGN4
A1BGS9
A1BJY6
A1C7T5
A1CIF1
A1CT57
A1CWA9
A1DA61
A1DIF7
A1DMG9
A1IGA8
A1ISB3
A1JI40
A1JIF2
A1JIW2
A1JJ89
A1JJF4
A1JJI5
A1JJQ6
A1JJR0
A1JJS8
A1JJT8
A1JK25
A1JKJ4
A1JKL6
A1JKQ0
A1JKR9
A1JLA0
A1JM74
A1JMQ6
A1JMW5
A1JPA5
A1JPV4
A1JPW6
A1JR10
A1JRZ3
A1JSB7
A1JSQ2
A1JTD7
A1JU33
A1JU40
A1K1Q5
A1K3T8
A1K3Y6
A1K471
A1K4F0
A1K4G2
A1K524
A1K598
A1K5J4
A1K8Q1
A1K8U5
A1KBL9
A1KCM8
A1KF28
A1KFB7
A1KG35
A1KHE8
A1KKK8
A1KMM4
A1KMQ0
A1KNQ0
A1KRM2
A1KSJ9
A1KSW0
A1KT06
A1KT57
A1KU10
A1KUD6
A1KUF5
A1KV29
A1KV88
A1KVM4
A1KWA0
A1QZA2
A1R0C2
A1R4F7
A1R5F0
A1R7G3
A1R990
A1RAI8
A1REY8
A1RFQ1
A1RG35
A1RGE6
A1RGR7
A1RGU0
A1RGW7
A1RHE4
A1RHF9
A1RHL0
A1RHQ0
A1RIA5
A1RIZ0
A1RJD1
A1RKM2
A1RLU3
A1RMB6
A1RMF2
A1RMU8
A1RN12
A1RN54
A1RP78
A1RP91
A1RQ03
A1RQ25
A1RQC0
A1RSC6
A1RU15
A1RV26
A1RVH0
A1RY31
A1S1Z8
A1S2F1
A1S2Z7
A1S321
A1S382
A1S3V6
A1S3Z2
A1S454
A1S4D3
A1S4E3
A1S601
A1S6C9
A1S788
A1S7K4
A1S866
A1S8C4
A1S8I6
A1S8P4
A1S8T3
A1S987
A1S9G5
A1S9W1
A1SAJ8
A1SBL0
A1SBR7
A1SBV0
A1SE26
A1SL88
A1SLQ4
A1SNN2
A1SRP9
A1SRS4
A1SRX3
A1SSB8
A1SSI8
A1SSL6
A1ST38
A1STE7
A1STS1
A1SU08
A1SU11
A1SU36
A1SV95
A1SW96
A1SWV0
A1SX09
A1SX22
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Q98G87
Q98G94
Q98GV1
Q98K73
Q98KA5
Q98Q75
Q98Q98
Q98QV7
Q98R44
Q98RF5
Q98RJ3
Q98SM3
Q99028
Q997F0
Q99873
Q99D35
Q99MI9
Q99MY8
Q99TQ0
Q99UQ0
Q99XH0
Q99YU5
Q9A0B6
Q9A186
Q9A1I0
Q9A258
Q9A2X3
Q9A6T6
Q9A7N5
Q9A7V4
Q9A9T7
Q9A9X1
Q9AA58
Q9ABH0
Q9ABM9
Q9ABT6
Q9AJG9
Q9AJH1
Q9AR07
Q9ARI6
Q9AVJ9
Q9AVK0
Q9AXT8
Q9BV86
Q9BVS5
Q9BYW2
Q9BZ95
Q9C5D7
Q9C5P0
Q9C5P1
Q9C5P4
Q9C5Q8
Q9C5X4
Q9C6B9
Q9C9W3
Q9CBA8
Q9CCJ4
Q9CCZ9
Q9CD52
Q9CDS7
Q9CFB7
Q9CH73
Q9CHI2
Q9CHN8
Q9CHX0
Q9CJ27
Q9CJJ8
Q9CJP3
Q9CJR9
Q9CJX3
Q9CJZ9
Q9CK31
Q9CK32
Q9CKD6
Q9CKP7
Q9CLC2
Q9CLE1
Q9CLL5
Q9CM79
Q9CMI6
Q9CN04
Q9CN71
Q9CN82
Q9CNJ3
Q9CNN7
Q9CNT7
Q9CNW9
Q9CP62
Q9CPB4
Q9CPH1
Q9CPY0
Q9CWQ0
Q9CWR2
Q9CXI0
Q9D0C4
Q9D0D4
Q9D0L8
Q9D2Q2
Q9DBC3
Q9DBE9
Q9DLD3
Q9DUD8
Q9E784
Q9EQK7
Q9EQQ0
Q9EST2
Q9F1N8
Q9F1Y5
Q9F305
Q9F411
Q9F5K5
Q9F5K6
Q9FBG4
Q9FEF8
Q9FF80
Q9FG08
Q9FHB3
Q9FK25
Q9FLN8
Q9FMW9
Q9FNC7
Q9FNE9
Q9FQY8
Q9FR44
Q9FUM7
Q9FUM8
Q9FUM9
Q9FUN0
Q9FZN8
Q9GPS6
Q9H2M3
Q9H2P9
Q9H5I1
Q9H7B4
Q9H9B1
Q9HBK9
Q9HCE5
Q9HE26
Q9HGQ2
Q9HIH4
Q9HJ48
Q9HJN6
Q9HJT0
Q9HKX4
Q9HN40
Q9HN50
Q9HN51
Q9HNR6
Q9HQK6
Q9HRC8
Q9HT10
Q9HUC0
Q9HUM8
Q9HV78
Q9HVC8
Q9HVG4
Q9HVH4
Q9HVZ3
Q9HVZ5
Q9HX23
Q9HXG4
Q9HXQ1
Q9HXW0
Q9HYF0
Q9HZ63
Q9HZG0
Q9HZP9
Q9HZU0
Q9HZU3
Q9I011
Q9I0M7
Q9I0S1
Q9I2W4
Q9I347
Q9I3F4
Q9I525
Q9I5U5
Q9I685
Q9I6B3
Q9I6V7
Q9I7A9
Q9I8S2
Q9INI4
Q9IPJ5
Q9IWW8
Q9J584
Q9JFA8
Q9JIF0
Q9JP88
Q9JPD1
Q9JQX5
Q9JSY9
Q9JT82
Q9JTA1
Q9JTE9
Q9JU19
Q9JUU8
Q9JV83
Q9JVC2
Q9JVL0
Q9JWE6
Q9JWJ7
Q9JX38
Q9JXE3
Q9JXI7
Q9JYA0
Q9JYC0
Q9JYF4
Q9JYY8
Q9JZ24
Q9JZ42
Q9JZR3
Q9K075
Q9K0B7
Q9K0K4
Q9K0V4
Q9K0Z0
Q9K1G3
Q9K2B6
Q9K3L9
Q9K3R5
Q9K3T2
Q9K4E3
Q9K5T1
Q9K623
Q9K7U8
Q9K9S0
Q9K9Y8
Q9KA15
Q9KC82
Q9KCB8
Q9KCC4
Q9KDD4
Q9KGK4
Q9KGL2
Q9KJ20
Q9KJ21
Q9KJ22
Q9KKL3
Q9KL20
Q9KNG5
Q9KNY2
Q9KPC1
Q9KPF9
Q9KPI8
Q9KPR9
Q9KQ06
Q9KQ26
Q9KQ83
Q9KQ91
Q9KRM2
Q9KRY1
Q9KRZ5
Q9KS61
Q9KSA5
Q9KSJ9
Q9KSN0
Q9KTF1
Q9KTX3
Q9KU62
Q9KU87
Q9KUA0
Q9KUD9
Q9KUF8
Q9KUI8
Q9KUR2
Q9KUS2
Q9KVJ0
Q9KVQ6
Q9KVR6
Q9KVU5
Q9KVZ8
Q9KWZ4
Q9KZM1
Q9L9F2
Q9L9F3
Q9LAI2
Q9LCY2
Q9LEL5
Q9LEL6
Q9LFU5
Q9LHQ7
Q9LK36
Q9LM02
Q9LQ32
Q9LTB2
Q9LVC8
Q9LXE5
Q9LY74
Q9M1W4
Q9M1X9
Q9M364
Q9M548
Q9M571
Q9MAT5
Q9MBC2
Q9N4D9
Q9NAA5
Q9NH52
Q9NQR1
Q9NQV7
Q9NQW5
Q9NQX0
Q9NR48
Q9NRG4
Q9NUP7
Q9NVM4
Q9NXH9
Q9NZJ6
Q9P3K9
Q9P3R1
Q9P6V8
Q9P804
Q9P8P7
Q9P900
Q9PA69
Q9PAM5
Q9PAY7
Q9PBJ6
Q9PC00
Q9PC50
Q9PD67
Q9PD92
Q9PDL1
Q9PEJ1
Q9PEV0
Q9PF21
Q9PF46
Q9PF88
Q9PF94
Q9PFD0
Q9PFV5
Q9PG43
Q9PGG4
Q9PH37
Q9PH52
Q9PIH5
Q9PJ01
Q9PJW4
Q9PK40
Q9PKC2
Q9PL12
Q9PL91
Q9PLW7
Q9PN20
Q9PN30
Q9PNU3
Q9PP92
Q9PPJ4
Q9PPL4
Q9PPN8
Q9PPS2
Q9PQA4
Q9PQM2
Q9PQW3
Q9QB92
Q9QJT4
Q9QNB1
Q9QSP0
Q9QX22
Q9QXF8
Q9R144
Q9R4A1
Q9RDV3
Q9RED7
Q9RED9
Q9REQ9
Q9RHS9
Q9RLM4
Q9RQJ6
Q9RRT0
Q9RSW0
Q9RT99
Q9RTS6
Q9RU68
Q9RVT6
Q9RWP7
Q9RX93
Q9RXR2
Q9S1M6
Q9S2W4
Q9S4D5
Q9SAH5
Q9SBK6
Q9SDL7
Q9SEH4
Q9SEH5
Q9SEH7
Q9SLP8
Q9SNQ2
Q9SP37
Q9SPV4
Q9SRU7
Q9SRV2
Q9SU94
Q9SUE7
Q9SW18
Q9SWB8
Q9SWC2
Q9SWF5
Q9SWR3
Q9T0F7
Q9T0G7
Q9T0I8
Q9UAS6
Q9UBC3
Q9UBM1
Q9UBP6
Q9UET6
Q9UI43
Q9UIC8
Q9UMN6
Q9UNQ2
Q9UPS6
Q9UQY0
Q9URZ1
Q9USK2
Q9UST9
Q9USU2
Q9UT28
Q9UTA5
Q9UTH1
Q9UTQ8
Q9UXX0
Q9UY84
Q9UYD1
Q9UYK5
Q9UZ31
Q9UZK1
Q9UZR7
Q9V0M0
Q9V0N8
Q9V0Q0
Q9V0Y5
Q9V106
Q9V1J7
Q9V1P3
Q9V2G1
Q9VAQ5
Q9VCE6
Q9VDD9
Q9VDT6
Q9VEP1
Q9VFK6
Q9VH48
Q9VHB9
Q9VJQ4
Q9VK89
Q9VW15
Q9VYD1
Q9VYF8
Q9W1V3
Q9W4J5
Q9W4M9
Q9W4N2
Q9W5E0
Q9WDA6
Q9WMB3
Q9WVG6
Q9WVM4
Q9WYT5
Q9WYV8
Q9WZG8
Q9WZL2
Q9WZU8
Q9WZX6
Q9X027
Q9X034
Q9X0L3
Q9X1F1
Q9X1Q5
Q9X240
Q9X3X2
Q9X6G2
Q9X9K2
Q9XAP8
Q9XDE8
Q9XGD5
Q9XGD6
Q9XGP7
Q9XGV9
Q9XGW0
Q9XI84
Q9XVS1
Q9XX15
Q9Y6K1
Q9Y7Q6
Q9Y7R4
Q9Y8A5
Q9YAD3
Q9YDA1
Q9YDI2
Q9YDX2
Q9YDY7
Q9YEF2
Q9YES9
Q9YRV3
Q9Z0T0
Q9Z120
Q9Z148
Q9Z330
Q9Z439
Q9Z5E9
Q9Z6K0
Q9Z6S3
Q9Z8C2
Q9Z964
Q9ZCB3
Q9ZCJ3
Q9ZCP3
Q9ZCT9
Q9ZCY2
Q9ZDZ5
Q9ZE00
Q9ZE37
Q9ZE89
Q9ZGH6
Q9ZH20
Q9ZHQ4
Q9ZJI4
Q9ZJI7
Q9ZK66
Q9ZKC2
Q9ZKD2
Q9ZKQ2
Q9ZL96
Q9ZLD4
Q9ZLS8
Q9ZM61
Q9ZMY2
Q9ZNA5
Q9ZSK1
Q9ZSM8
Q9ZTT5
Q9ZUM9

> <Last Modified>
27 Jun 2012

$$$$

  Mrv0541 02071409522D          

 10 10  0  0  0  0            999 V2000
   -0.4049    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.3300    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3096   -0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0240    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    1.3198    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  3   2   1   6  -1  10  -1
M  END
> <ChEBI ID>
CHEBI:57917

> <ChEBI Name>
4-nitrophenolate

> <Star>
3

> <Definition>
A phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3.

> <SMILES>
[O-]c1ccc(cc1)[N+]([O-])=O

> <InChIKey>
BTJIUGUIPKRLHP-UHFFFAOYSA-M

> <InChI>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1

> <Formulae>
C6H4NO3

> <Charge>
-1

> <Mass>
138.10140

> <IUPAC Names>
4-nitrophenolate

> <Synonyms>
4-nitrobenzen-1-olate
4-nitrophenol
4-nitrophenolate anion
4-nitrophenolate(1-)
p-nitrophenolate
p-nitrophenolate anion
p-nitrophenolate ion
p-nitrophenolate(1-)

> <Beilstein Registry Numbers>
3589511

> <CAS Registry Numbers>
14609-74-6

> <Gmelin Registry Numbers>
3310

> <IntEnz Database Links>
EC 1.14.13.167
EC 1.14.13.29
EC 1.14.13.n7
EC 3.1.3.41

> <PubChem Database Links>
103158252

> <Rhea Database Links>
RHEA:12568
RHEA:21664
RHEA:26205
RHEA:34327
RHEA:41620

> <UniProt Database Links>
B1Q2A8
C1I201
C1I202
O18963
P05181
P05182
P06133
P08682
P19881
P33266
P51581
P79383
P94424
Q00472
Q05421
Q28611
Q64435
Q6F4M8
Q6F4M9
Q6GUQ4
Q8RQP9
Q8RQQ0
Q9MZY0
Q9SE00

> <Last Modified>
24 Nov 2014

$$$$

  Marvin  09011015352D          

 25 24  0  0  1  0            999 V2000
    4.2380   -4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -6.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -6.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961   -4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961   -5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -6.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -6.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -4.4031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5250   -4.8156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2395   -4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -3.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5249   -5.6409    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9540   -4.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -4.4029    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899   -4.8203    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6743   -3.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8830   -5.1980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 11  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 17 20  1  6  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  3  20   1  23  -1  25  -1
M  END
> <ChEBI ID>
CHEBI:57939

> <ChEBI Name>
sphinganine 1-phosphate(1-)

> <Star>
3

> <Definition>
The anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate.

> <InChI>
InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1

> <InChIKey>
YHEDRJPUIRMZMP-ZWKOTPCHSA-M

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O

> <Formulae>
C18H39NO5P

> <Charge>
-1

> <Mass>
380.47970

> <IUPAC Names>
(2S,3R)-2-azaniumyl-3-hydroxyoctadecyl phosphate

> <Synonyms>
(2S,3R)-2-ammonio-3-hydroxyoctadecyl phosphate
(2S,3R)-3-hydroxy-1-(phosphonatooxy)octadecan-2-aminium
sphinganine 1-phosphate

> <IntEnz Database Links>
EC 2.7.1.91
EC 4.1.2.27

> <PubChem Database Links>
99319343

> <Rhea Database Links>
RHEA:15465
RHEA:18593
RHEA:27514
RHEA:38671

> <UniProt Database Links>
F2Y4A3
O95470
Q05567
Q06147
Q12246
Q18425
Q52RG7
Q54RV9
Q5R4G0
Q5WUR6
Q5X3A8
Q5ZTI6
Q6B516
Q86KF9
Q8CHN6
Q8CI15
Q8L7L1
Q8R0X7
Q91V26
Q9C509
Q9JIA7
Q9NRA0
Q9NYA1
Q9V7Y2
Q9Y194

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:27

 19 18  0  0  0  0  0  0  0  0999 V2000
   11.3327  -11.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327  -10.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182  -11.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182  -12.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459  -11.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603  -11.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037  -11.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747  -11.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1893  -11.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472  -11.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479  -10.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634  -10.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655   -9.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770  -10.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335  -10.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190  -10.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044  -10.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899  -10.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -9.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  7  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 11  5  1  1  0  0  0 
 13 12  2  0  0  0  0 
 14 12  1  0  0  0  0 
 11 12  1  0  0  0  0 
 15 11  1  0  0  0  0 
 16 15  1  0  0  0  0 
 18 17  2  0  0  0  0 
 19 17  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  CHG  1   4   1
M  CHG  1   5   1
M  CHG  1  10  -1
M  CHG  1  14  -1
M  CHG  1  19  -1
M  END
> <ChEBI ID>
CHEBI:57951

> <ChEBI Name>
L-saccharopinate(1-)

> <Star>
3

> <Definition>
The conjugate base of <stereo>L</stereo>-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3.

> <SMILES>
[NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O

> <InChIKey>
ZDGJAHTZVHVLOT-YUMQZZPRSA-M

> <InChI>
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1

> <Formulae>
C11H19N2O6

> <Charge>
-1

> <Mass>
275.27840

> <IUPAC Names>
(2S)-2-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}pentanedioate

> <Synonyms>
L-saccharopinate
L-saccharopinate anion
L-saccharopine

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.5.1.10
EC 1.5.1.7
EC 1.5.1.8
EC 1.5.1.9
EC 1.5.3.18

> <PubChem Database Links>
103158276

> <Rhea Database Links>
RHEA:10020
RHEA:12440
RHEA:19373
RHEA:24520
RHEA:28210

> <UniProt Database Links>
A2VCW9
A8E657
O59711
P38997
P38998
P38999
P43065
Q09694
Q54NG9
Q6FU27
Q75BV4
Q7SFX6
Q870G1
Q99K67
Q9P4R4
Q9SMZ4
Q9UDR5
Q9UTM9

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:27

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  1  0  0  0 
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  3  7  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  8  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  9  1  1  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6 10  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 13  2  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  CHG  1  14  -1
M  CHG  1  16  -1
M  END
> <ChEBI ID>
CHEBI:57955

> <ChEBI Name>
6-O-phosphonato-D-glucono-1,5-lactone(2-)

> <Star>
3

> <Definition>
Dianion of 6-<element>O</element>-phosphono-<stereo>D</stereo>-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3.

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O

> <InChI>
InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1

> <InChIKey>
IJOJIVNDFQSGAB-SQOUGZDYSA-L

> <Formulae>
C6H9O9P

> <Charge>
-2

> <Mass>
256.10400

> <IUPAC Names>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl phosphate

> <Synonyms>
6-O-phosphonato-D-glucono-1,5-lactone dianion
6-phospho-D-glucono-1,5-lactone
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphate

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000473
BIOMD0000000502
BIOMD0000000503

> <IntEnz Database Links>
EC 1.1.1.363
EC 1.1.1.388
EC 1.1.1.49
EC 1.1.98.2
EC 1.1.99.34
EC 3.1.1.31

> <PubChem Database Links>
103158280

> <Rhea Database Links>
RHEA:12556
RHEA:15841
RHEA:27294
RHEA:38215

> <UniProt Database Links>
A0QLV0
A0QP90
A0QQJ4
A1A909
A1JS71
A2XI04
A2YNH4
A2YXS5
A2Z3C4
A4T163
A4TNQ8
A4W8A9
A6T6J6
A6WD69
A6ZT71
A7FKN1
A7MIZ2
A7ZJE2
A7ZY23
A8AJ27
A8GBC1
A9MJH1
A9MTJ8
B1IXL9
B1JSS6
B1LM58
B1MIT2
B1X797
B2K8S8
B2TVG3
B2VBU3
B3LSS7
B4SZI8
B4TC39
B4TQT0
B5BC39
B5F063
B5FP52
B5QX56
B5R752
B5VK90
B5XZA0
B5YRG5
B6I7S1
B7LB75
B7LJZ2
B7M6D0
B7MGM4
B7MPQ2
B7NA10
B7NNI9
B7ULP0
B8D7I7
B8D985
B8ZU74
C0PWX3
C0ZUD4
C4ZXT8
C5C430
C6DCH7
C8XBB4
D0L658
D2PT98
D5UYN8
D6ZA79
D8I5S8
E4W8Y2
E6SFR5
E8NCH3
O00091
O14137
O18229
O24357
O25730
O34499
O51240
O51581
O54537
O55044
O59812
O68282
O74455
O83490
O83491
O84188
O84189
O95336
O95479
P05370
P0A585
P0A587
P0AC53
P0AC54
P11410
P11411
P11412
P11413
P12646
P15588
P21907
P29686
P37830
P37986
P38858
P41571
P41764
P44311
P46016
P48826
P48828
P48848
P48992
P52697
P53315
P54547
P54996
P56110
P56201
P57380
P57405
P63336
P63337
P63339
P70715
P73411
P74618
P77809
P80619
P85971
P97324
P9WN70
P9WN71
P9WN72
P9WN73
P9WNE0
P9WNE1
P9WQP4
P9WQP5
Q00612
Q0RV73
Q0RVH7
Q0T6J2
Q0TJT3
Q1C949
Q1CFQ1
Q1REG3
Q23711
Q24625
Q25019
Q25537
Q27464
Q27638
Q29492
Q2NUK0
Q2TBQ8
Q324C4
Q32EZ9
Q3Z422
Q42919
Q43727
Q43793
Q43839
Q492W6
Q49700
Q54CJ3
Q557D2
Q57039
Q57RH2
Q5PG56
Q5YNN4
Q66D69
Q69NG5
Q6D7C2
Q6Z4H0
Q6Z9C3
Q75IV7
Q7N6R1
Q7VR81
Q7YS37
Q83LP7
Q84WW2
Q87EG7
Q89AI7
Q89AK3
Q8CFX1
Q8FJR2
Q8IKU0
Q8K9M2
Q8K9N9
Q8L743
Q8LEV7
Q8LG70
Q8SR89
Q8X926
Q8XCJ6
Q8Z8A2
Q8ZGX4
Q8ZQR4
Q93ZW0
Q989A3
Q9A6N1
Q9CQ60
Q9EV79
Q9FIN1
Q9FJI5
Q9FY99
Q9LK23
Q9LMX8
Q9PEG5
Q9PKK7
Q9PKK8
Q9RMP7
Q9VZ64
Q9X0N8
Q9X0N9
Q9X2N2
Q9XAB7
Q9XC11
Q9Z3S1
Q9Z3S2
Q9Z8U5
Q9Z8U6
Q9ZKB1
Q9ZKB2

> <Last Modified>
21 Jan 2016

$$$$

CDK    2/12/10,15:27

 38 41  0  0  0  0  0  0  0  0999 V2000
   24.1162  -16.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3252  -16.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7453  -18.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6006  -16.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3252  -15.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6024  -17.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0641  -17.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4955  -19.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1200  -15.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6024  -15.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8910  -16.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4056  -18.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6705  -19.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9837  -19.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8910  -15.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6024  -14.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1756  -17.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6185  -18.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1975  -19.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9031  -18.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0820  -18.4167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2569  -18.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0705  -19.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0857  -17.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4357  -18.4167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6106  -18.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4243  -19.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4394  -17.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8992  -18.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8992  -19.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1801  -18.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1801  -20.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6106  -20.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4649  -18.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4649  -19.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1838  -20.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -18.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609  -20.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  1  1  1  0  0  0 
  1  4  1  0  0  0  0 
  2  5  2  0  0  0  0 
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  8 14  1  6  0  0  0 
 10 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
 11 17  1  0  0  0  0 
 12 18  1  1  0  0  0 
 13 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 25 28  2  0  0  0  0 
 29 26  1  6  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  1  0  0  0 
 31 34  1  0  0  0  0 
 32 35  1  0  0  0  0 
 32 36  1  1  0  0  0 
 34 37  1  1  0  0  0 
 35 38  2  0  0  0  0 
  5  9  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 13  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  CHG  1  23  -1
M  CHG  1  27  -1
M  END
> <ChEBI ID>
CHEBI:57964

> <ChEBI Name>
GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-)

> <Star>
3

> <Definition>
Dianion of GDP-4-dehydro-6-deoxy-<stereo>alpha</stereo>-<stereo>D</stereo>-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3.

> <InChIKey>
PNHLMHWWFOPQLK-BKUUWRAGSA-L

> <InChI>
InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1

> <SMILES>
C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O

> <Formulae>
C16H21N5O15P2

> <Charge>
-2

> <Mass>
585.31000

> <IUPAC Names>
guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) diphosphate]

> <Synonyms>
GDP-4-dehydro-6-deoxy-alpha-D-mannose dianion
GDP-4-dehydro-alpha-D-rhamnose

> <IntEnz Database Links>
EC 1.1.1.135
EC 1.1.1.187
EC 1.1.1.271
EC 1.1.1.281
EC 2.6.1.102
EC 4.2.1.47

> <PubChem Database Links>
103158287

> <Rhea Database Links>
RHEA:10724
RHEA:10728
RHEA:13825
RHEA:13829
RHEA:18885
RHEA:23820
RHEA:36779

> <UniProt Database Links>
A8Y0L5
O45583
O49213
O60547
O85713
P0AC88
P0AC89
P0AC90
P0AC91
P23591
P32055
P33217
P55353
P55354
P93031
Q06952
Q13630
Q18801
Q1ZXF7
Q51366
Q55C77
Q56598
Q56872
Q5RBE5
Q67WR2
Q67WR5
Q6T1X6
Q8K0C9
Q8K3X2
Q8K3X3
Q9HTB6
Q9JRN5
Q9JRN7
Q9LMU0
Q9SNY3
Q9VMW9
Q9W1X8

> <Last Modified>
10 Mar 2014

$$$$

  CDK    2/12/10,15:27

  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
M  CHG  1   1   1
M  CHG  1   4  -1
M  END
> <ChEBI ID>
CHEBI:57966

> <ChEBI Name>
beta-alanine zwitterion

> <Star>
3

> <Definition>
Zwitterionic form of <locant>beta</locant>-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.

> <InChI>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <SMILES>
[NH3+]CCC([O-])=O

> <InChIKey>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <Formulae>
C3H7NO2

> <Charge>
0

> <Mass>
89.09320

> <IUPAC Names>
3-azaniumylpropanoate

> <Synonyms>
3-ammoniopropanoate
beta-alanine

> <Gmelin Registry Numbers>
454332

> <IntEnz Database Links>
EC 1.5.1.26
EC 2.6.1.18
EC 3.5.1.100
EC 3.5.1.21
EC 3.5.1.22
EC 3.5.1.6
EC 3.5.3.17
EC 4.1.1.11
EC 6.3.2.1
EC 6.3.2.11
EC 6.3.2.23
EC 6.3.2.36
EC 6.3.2.44
EC 6.3.2.n5

> <PubChem Database Links>
103158288

> <Rhea Database Links>
RHEA:10912
RHEA:11184
RHEA:12448
RHEA:14077
RHEA:16029
RHEA:17993
RHEA:19297
RHEA:19497
RHEA:21684
RHEA:23212
RHEA:26546
RHEA:27590
RHEA:27930
RHEA:29459
RHEA:30695
RHEA:30699

> <UniProt Database Links>
A0AK05
A0AK06
A0JR91
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A0K9L5
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A0L0R3
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> <Last Modified>
03 Jul 2014

$$$$

Marvin  05191016292D          

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 11  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15  9  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
  5  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
  9 14  2  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <ChEBI ID>
CHEBI:57986

> <ChEBI Name>
riboflavin(1-)

> <Star>
3

> <Definition>
The anion resulting from removal of a proton from the nitrogen at the 3 position (between the two carbonyl gropus) of riboflavin.

> <InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1

> <InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-M

> <SMILES>
Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C

> <Formulae>
C17H19N4O6

> <Charge>
-1

> <Mass>
375.35600

> <IUPAC Names>
1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-D-ribitol

> <Synonyms>
7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide
riboflavin

> <Beilstein Registry Numbers>
4924198

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.5.1.30
EC 1.5.1.41
EC 1.6.5.8
EC 2.5.1.9
EC 2.7.1.161
EC 2.7.1.26
EC 2.7.1.42
EC 3.5.99.1

> <PubChem Database Links>
93581365

> <Rhea Database Links>
RHEA:11408
RHEA:14357
RHEA:19377
RHEA:20409
RHEA:20772
RHEA:25021
RHEA:31455
RHEA:35015
RHEA:35587

> <UniProt Database Links>
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Q8A528
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Q8D2J0
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Q8D485
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Q9Z733
Q9Z734
Q9Z735
Q9Z820
Q9ZL40
Q9ZL42
Q9ZN56
Q9ZNM0

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  11121014182D          

 11 10  0  0  0  0            999 V2000
   -1.4289    0.2357    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  2   5  -1  10  -1
M  END
> <ChEBI ID>
CHEBI:58027

> <ChEBI Name>
glyceraldehyde 3-phosphate(2-)

> <Star>
3

> <Definition>
An organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.

> <InChIKey>
LXJXRIRHZLFYRP-UHFFFAOYSA-L

> <InChI>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2

> <SMILES>
[H]C(=O)C(O)COP([O-])([O-])=O

> <Formulae>
C3H5O6P

> <Charge>
-2

> <Mass>
168.04200

> <IUPAC Names>
2-hydroxy-3-oxopropyl phosphate

> <Synonyms>
glyceraldehyde 3-phosphate
glyceraldehyde 3-phosphate dianion

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000502

> <PubChem Database Links>
103158338

> <Rhea Database Links>
RHEA:30419

> <PubMed Citation Links>
16697986

> <UniProt Database Links>
A0AIG6
A0AJ79
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C1AFE1
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C1CMD2
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Q04U62
Q05025
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Q9ZM94
Q9ZMQ6

> <Last Modified>
21 Jan 2016

$$$$

CDK    2/12/10,15:27

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0396   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    3.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5253   -0.8974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.8974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  6  0  0  0 
  2  1  1  0  0  0  0 
  2  6  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4 16  1  1  0  0  0 
  1  5  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5 13  1  6  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8 12  2  0  0  0  0 
 10 14  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
 18 22  1  0  0  0  0 
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 22 20  2  0  0  0  0 
 22 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  CHG  1  21  -1
M  CHG  1  23  -1
M  CHG  1  25  -1
M  END
> <ChEBI ID>
CHEBI:58069

> <ChEBI Name>
CDP(3-)

> <Star>
3

> <Definition>
An organophosphate oxoanion arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate; major species at pH 7.3.

> <InChI>
InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1

> <SMILES>
Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1

> <InChIKey>
ZWIADYZPOWUWEW-XVFCMESISA-K

> <Formulae>
C9H12N3O11P2

> <Charge>
-3

> <Mass>
400.15260

> <IUPAC Names>
5'-O-[(phosphonatooxy)phosphinato]cytidine

> <Synonyms>
CDP
CDP trianion
cytidine 5'-diphosphate
cytidine 5'-diphosphate(2-)
cytidine 5'-pyrophosphate
cytidine 5'-pyrophosphate(2-)

> <CAS Registry Numbers>
86542-47-4

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.17.4.1
EC 2.4.1.60
EC 2.7.1.108
EC 2.7.1.161
EC 2.7.1.174
EC 2.7.1.182
EC 2.7.1.n5
EC 2.7.4.14
EC 2.7.4.25
EC 2.7.4.6

> <PubChem Database Links>
103158372

> <Rhea Database Links>
RHEA:11600
RHEA:13133
RHEA:25021
RHEA:25237
RHEA:25948
RHEA:28038
RHEA:29387
RHEA:34183
RHEA:38055
RHEA:43656

> <PubMed Citation Links>
18433830
8632770

> <UniProt Database Links>
A0AK41
A0AK51
A0B9U5
A0JNC1
A0K5M2
A0K7T9
A0K936
A0KEQ0
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A5IC43
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A5N497
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> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:27

 13 12  0  0  0  0  0  0  0  0999 V2000
   20.8726  -16.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4602  -15.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8726  -15.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6351  -15.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2227  -16.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2227  -15.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3976  -15.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9852  -14.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1602  -14.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -13.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4621  -13.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3351  -13.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0332  -14.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  2  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  6  4  1  0  0  0  0 
  7  6  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11 10  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 10  1  0  0  0  0 
M  CHG  1   1  -1
M  CHG  1   5   1
M  CHG  1  10   1
M  END
> <ChEBI ID>
CHEBI:58100

> <ChEBI Name>
N(6),N(6),N(6)-trimethyl-L-lysine zwitterion

> <Star>
3

> <Definition>
A zwitterionic form of <element>N</element><smallsup>6</smallsup><ital>,N</ital><smallsup>6</smallsup><ital>,N</ital><smallsup>6</smallsup>-trimethyl-<stereo>L</stereo>-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3

> <InChI>
InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1

> <InChIKey>
MXNRLFUSFKVQSK-QMMMGPOBSA-O

> <SMILES>
C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O

> <Formulae>
C9H21N2O2

> <Charge>
+1

> <Mass>
189.27520

> <IUPAC Names>
(2S)-2-azaniumyl-6-(trimethylazaniumyl)hexanoate

> <Synonyms>
N(6),N(6),N(6)-trimethyl-L-lysine

> <IntEnz Database Links>
EC 1.14.11.8

> <PubChem Database Links>
103158397

> <Rhea Database Links>
RHEA:14181

> <UniProt Database Links>
A5DCB6
Q0VC74
Q5F4B3
Q91ZE0
Q91ZW6
Q96UB1
Q9NVH6

> <Last Modified>
22 Nov 2010

$$$$

CDK    2/12/10,15:27

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8984    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    4.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    3.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    3.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    5.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  2  0  0  0  0 
  1  2  1  0  0  0  0 
  1  5  1  0  0  0  0 
  2 22  1  0  0  0  0 
 22  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 21  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 17  2  0  0  0  0 
 18 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  CHG  1  19  -1
M  CHG  1  20  -1
M  END
> <ChEBI ID>
CHEBI:58115

> <ChEBI Name>
GMP(2-)

> <Star>
3

> <Definition>
Dianion of guanosine 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.

> <SMILES>
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O

> <InChIKey>
RQFCJASXJCIDSX-UUOKFMHZSA-L

> <InChI>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1

> <Formulae>
C10H12N5O8P

> <Charge>
-2

> <Mass>
361.20470

> <IUPAC Names>
5'-O-phosphonatoguanosine

> <Synonyms>
GMP
GMP dianion
guanosine 5'-phosphate
guanosine 5'-phosphate dianion
guanosine 5'-phosphate(2-)

> <CAS Registry Numbers>
14826-48-3

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.7.1.7
EC 2.4.2.8
EC 2.7.4.8
EC 2.7.8.26
EC 2.7.8.28
EC 3.1.4.35
EC 3.6.1.17
EC 3.6.1.19
EC 3.6.1.42
EC 6.3.4.1
EC 6.3.5.2
EC 6.5.1.5

> <PubChem Database Links>
103158409

> <Rhea Database Links>
RHEA:11680
RHEA:13969
RHEA:16049
RHEA:16957
RHEA:17185
RHEA:18301
RHEA:20780
RHEA:22156
RHEA:22484
RHEA:23560
RHEA:25424
RHEA:27510
RHEA:27710
RHEA:27714
RHEA:27978
RHEA:29391
RHEA:33395

> <PubMed Citation Links>
19527031

> <UniProt Database Links>
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A0AHK7
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Q7NGL0
Q7NHC2
Q7NK59
Q7NRL1
Q7NSG1
Q7NTY1
Q7NVF7
Q7P0F8
Q7SB53
Q7SDM8
Q7SZC6
Q7TWV4
Q7U570
Q7UA53
Q7UFS3
Q7UP92
Q7UYZ6
Q7V2K9
Q7V3N7
Q7V4T2
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Q7VDB6
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Q7VEH5
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Q7VG78
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Q7VRJ7
Q7VRS2
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Q7WZE5
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Q82ZD5
Q831S1
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Q839B2
Q839J8
Q83BZ6
Q83DC7
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Q83GE3
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Q83KV7
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Q83SM9
Q84424
Q86924
Q86C56
Q86WV6
Q87BK6
Q87DG5
Q87F03
Q87H06
Q87M18
Q87PK5
Q87Q45
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Q87TA9
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Q883K6
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Q88BE2
Q88C87
Q88EQ6
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Q88M93
Q88P21
Q88PH8
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Q88WL7
Q88XF3
Q88Y74
Q891G7
Q895Q5
Q897L5
Q89A56
Q89AC8
Q89MV4
Q89N53
Q89Q75
Q89ZV6
Q8A525
Q8A677
Q8C6L5
Q8CA95
Q8CFB4
Q8CG03
Q8CMQ8
Q8CNE5
Q8CPC9
Q8CPR1
Q8CQV4
Q8CXK8
Q8D1V0
Q8D2E8
Q8D632
Q8D922
Q8D9M4
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Q8DDV6
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Q8DGA5
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Q8DPJ7
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Q8DRP8
Q8DU81
Q8DV91
Q8DVK6
Q8DWM8
Q8DZL4
Q8DZX7
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Q8E2H3
Q8E578
Q8E5M8
Q8E635
Q8E7Y1
Q8E8E3
Q8EC52
Q8EI17
Q8EJU6
Q8ER28
Q8ERJ2
Q8ERS7
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Q8EWS9
Q8EYK8
Q8F4F4
Q8FBH7
Q8FF87
Q8FGA4
Q8FNQ1
Q8FRZ3
Q8FT45
Q8FWT4
Q8G0X5
Q8G156
Q8G5P4
Q8G813
Q8GAU4
Q8GMS2
Q8HXE4
Q8INF0
Q8JJX1
Q8JUX6
Q8K4Y7
Q8K935
Q8K9C7
Q8K9U0
Q8K9U8
Q8KDU6
Q8KFS5
Q8KFZ5
Q8KPQ7
Q8MLZ3
Q8MM62
Q8MVR1
Q8N884
Q8N8V2
Q8NNJ7
Q8NQ42
Q8NSR1
Q8NVA4
Q8NX22
Q8NXC0
Q8NY69
Q8P0C7
Q8P129
Q8P5T7
Q8P6V6
Q8P8Q6
Q8PH65
Q8PI56
Q8PK88
Q8PQ45
Q8PTC3
Q8PVB4
Q8PVT4
Q8PVT6
Q8PXF0
Q8PXK0
Q8QL53
Q8QMV9
Q8QZ73
Q8R666
Q8R9S6
Q8RC63
Q8RCN8
Q8RDR4
Q8RHI9
Q8RWA5
Q8RWE8
Q8TGG8
Q8TGH6
Q8THC7
Q8THK3
Q8TPD6
Q8TS66
Q8TSS8
Q8TST1
Q8TUT2
Q8TVA3
Q8TXQ0
Q8TXV8
Q8TYD7
Q8U0R8
Q8U0R9
Q8U354
Q8U400
Q8UEQ7
Q8UGD7
Q8UIL2
Q8V294
Q8V2R8
Q8VCF1
Q8VID6
Q8WVQ1
Q8X239
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Q8X984
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Q8XJK8
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Q8Y672
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Q8YGY5
Q8YP23
Q8YT80
Q8YY90
Q8YZS8
Q8Z0I7
Q8Z0U8
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Q8ZJQ2
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Q8ZKU9
Q8ZN60
Q8ZP19
Q8ZPS6
Q8ZRT5
Q8ZT92
Q8ZU79
Q8ZZ89
Q91VA0
Q91ZQ1
Q922S4
Q92AI1
Q92CQ9
Q92CU0
Q92D33
Q92F56
Q92GC9
Q92P97
Q92PB2
Q92QZ2
Q92SQ3
Q93IN1
Q93SF3
Q95142
Q969T7
Q96PP8
Q96PP9
Q96Y23
Q96Y25
Q974T4
Q979P8
Q97BG1
Q97C09
Q97DK4
Q97FM9
Q97ID0
Q97JA2
Q97PA3
Q97QG5
Q97SE4
Q97TC4
Q97TZ6
Q97TZ8
Q97VZ9
Q984S9
Q987R3
Q98KP0
Q98MK2
Q98PN5
Q99L27
Q99V72
Q99YM5
Q99ZQ1
Q9A5I5
Q9A7N9
Q9A7U9
Q9BEA2
Q9C6Z2
Q9CAF2
Q9CCK1
Q9CCQ7
Q9CEE3
Q9CFJ0
Q9CGF1
Q9CIK7
Q9CNX8
Q9CY52
Q9DC04
Q9DCZ1
Q9EQQ8
Q9ERL9
Q9FLP9
Q9HCR9
Q9HEM6
Q9HIH8
Q9HJ91
Q9HJM3
Q9HP33
Q9HPL2
Q9HPX4
Q9HSH4
Q9HTM2
Q9HVI1
Q9HXB0
Q9HXM6
Q9I3S1
Q9I463
Q9I466
Q9IVZ9
Q9J584
Q9JFA8
Q9JGL0
Q9JT96
Q9JUA5
Q9JVH7
Q9JW60
Q9JXR2
Q9JYB5
Q9K0H6
Q9K8I9
Q9K907
Q9K9Y2
Q9KCH9
Q9KF78
Q9KKZ4
Q9KMW9
Q9KNC3
Q9KNM4
Q9KRV8
Q9KSL8
Q9KTW2
Q9KU64
Q9KVG7
Q9KVL2
Q9KX62
Q9KXS0
Q9KZK9
Q9L0H2
Q9NJD8
Q9NRG1
Q9NWX6
Q9P2T1
Q9P6I5
Q9P772
Q9PAR6
Q9PD76
Q9PGX4
Q9PKM3
Q9PL09
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Q9PN49
Q9PNB8
Q9PQS9
Q9QYC8
Q9QYJ6
Q9RBJ2
Q9RS38
Q9RT91
Q9RWM1
Q9RYR9
Q9T0J5
Q9UT35
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Q9X215
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Q9X6M5
Q9X7K0
Q9XT54
Q9Y233
Q9Y7T3
Q9Y933
Q9YLR1
Q9Z0E6
Q9Z0X4
Q9Z244
Q9Z6H4
Q9Z913
Q9Z961
Q9ZCH7
Q9ZIM7
Q9ZKG4
Q9ZKZ2
Q9ZL74
Q9ZMB7

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  05241016182D          

 14 13  0  0  1  0            999 V2000
    4.4266   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -6.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -6.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -6.6724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5721   -6.2645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2835   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -6.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -6.6724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346   -6.2645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9259   -5.8744    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  7  5  1  1  0  0  0
  8  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  13  -1  14  -1
M  END
> <ChEBI ID>
CHEBI:58121

> <ChEBI Name>
D-ribulose 5-phosphate(2-)

> <Star>
3

> <Definition>
An organophosphate oxoanion that is the dianion resulting from the removal of two protons from the phosphate group of <stereo>D</stereo>-ribulose 5-phosphate.

> <InChIKey>
FNZLKVNUWIIPSJ-UHNVWZDZSA-L

> <InChI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1

> <SMILES>
OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O

> <Formulae>
C5H9O8P

> <Charge>
-2

> <Mass>
228.09390

> <IUPAC Names>
5-O-phosphonato-D-ribulose

> <Synonyms>
D-ribulose 5-phosphate

> <Beilstein Registry Numbers>
5752092

> <BioModels Database Links>
BIOMD0000000426
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473
BIOMD0000000502
BIOMD0000000503
BIOMD0000000510
BIOMD0000000511
BIOMD0000000514
BIOMD0000000515
BIOMD0000000516
BIOMD0000000565

> <IntEnz Database Links>
EC 1.1.1.137
EC 1.1.1.343
EC 1.1.1.351
EC 1.1.1.44
EC 2.7.1.16
EC 2.7.1.19
EC 2.7.1.47
EC 4.1.2.43
EC 4.1.99.12
EC 5.1.3.1
EC 5.3.1.13
EC 5.3.1.6

> <PubChem Database Links>
93581366

> <Rhea Database Links>
RHEA:10116
RHEA:13677
RHEA:14657
RHEA:17601
RHEA:18457
RHEA:19365
RHEA:19921
RHEA:19925
RHEA:23104
RHEA:25201
RHEA:33023

> <UniProt Database Links>
A0B7U9
A0K724
A0K8N2
A0KHV1
A0KLT5
A0KRF9
A0KT94
A0KTU4
A0L7X4
A0LK05
A0PPL6
A0Q3H7
A0Q5J1
A0Q756
A0QI09
A0QP90
A0RIB3
A1A0A9
A1A7B0
A1A909
A1AAE2
A1AFA2
A1AFX0
A1AKS6
A1APG0
A1AVQ5
A1JPP4
A1JQV2
A1JRS8
A1JS71
A1K7F7
A1K9D7
A1KIK4
A1KUB4
A1KUU8
A1RGR8
A1RND3
A1RPZ7
A1S8Q7
A1S982
A1SSJ0
A1SV93
A1T8K1
A1TLS9
A1TZ47
A1U689
A1US93
A1USF7
A1V4B2
A1V5K3
A1VD83
A1VDL1
A1VLH2
A1VYA4
A1W4R2
A1WL88
A2C4N6
A2C6S4
A2RF13
A2RP28
A2S2I6
A2SAU6
A2SHQ1
A2SJR1
A2SQG6
A2TLM1
A2XI04
A2YNH4
A2YXS5
A2Z3C4
A3CNA9
A3CUG8
A3D0G8
A3D7R0
A3DAC1
A3LP13
A3M5Y2
A3M5Z8
A3MJY8
A3ML78
A3MZA2
A3N2A1
A3N919
A3NUR6
A3PL91
A3Q8W5
A3QB49
A3QH22
A4FWY7
A4G433
A4IPA2
A4IYN5
A4J2L3
A4JE17
A4JFY6
A4QEG9
A4SFY4
A4SKH7
A4SLF3
A4SYB4
A4TC13
A4THU2
A4TJN3
A4TNQ8
A4VGK9
A4VJU0
A4VWC6
A4W2M7
A4W6G7
A4W8A9
A4WBC2
A4WEI2
A4WQX2
A4X639
A4XWS2
A4Y1N7
A4Y3K6
A4Y9L3
A4YVC7
A5CW13
A5CXI2
A5DFH6
A5DXV6
A5EK16
A5EVM0
A5EW23
A5F159
A5F5G0
A5F692
A5G5T2
A5GI92
A5GNH7
A5GVF8
A5I603
A5I9R2
A5IB80
A5U2B7
A5UA25
A5UCE8
A5UDW2
A5UEF6
A5UGX5
A5UHR8
A5UXC5
A5VI94
A5VQQ8
A5WAL5
A6KWQ7
A6LHN0
A6QEK4
A6SVC5
A6T0F1
A6T4K1
A6T6J6
A6TAN5
A6TDS5
A6TE29
A6U9T4
A6UPJ0
A6UUZ8
A6UYD2
A6V1F2
A6VGC9
A6VP95
A6VQH4
A6W2V3
A6WHL6
A6WRS7
A6WSE4
A6X0L7
A6ZNU5
A6ZT71
A7FE82
A7FIF7
A7FKN1
A7FXH7
A7GHE0
A7GSD5
A7H4Z3
A7HS32
A7I6C9
A7I6S5
A7MIZ2
A7MKA7
A7MP95
A7MTQ9
A7MY69
A7NBA0
A7NNA4
A7TLF7
A7WYY2
A7Z675
A7ZHF4
A7ZJE2
A7ZKY9
A7ZR23
A7ZRS4
A7ZW13
A7ZY23
A7ZZF1
A8A454
A8A4J8
A8AG06
A8AJ27
A8ALN9
A8APS7
A8AXN9
A8EXC8
A8FKH1
A8FRN6
A8FYY1
A8G1K1
A8GBC1
A8GDA7
A8GE05
A8GJU0
A8GM05
A8GQM3
A8GUR8
A8GYS3
A8H0Q6
A8H7A0
A8LIN0
A8LY38
A8YU42
A8ZU09
A9AAC4
A9AGW1
A9BCI0
A9BN40
A9IIP6
A9IJV4
A9IS46
A9KBD3
A9KDH6
A9KVB7
A9L0P5
A9L2C8
A9LZL2
A9M0U5
A9M5E6
A9MJH1
A9MPA5
A9MPW6
A9MQF0
A9MRG2
A9MTJ8
A9MW08
A9MYN9
A9N3P6
A9N5X2
A9NBF7
A9QZ04
A9R7D2
A9VG50
A9VID8
A9W537
A9WIA0
B0B8N1
B0B9W3
B0BAB0
B0BBJ3
B0BR42
B0BTN8
B0BU69
B0BW09
B0BZZ8
B0CGT3
B0K0Y9
B0KAI2
B0KP28
B0KSB8
B0R7H0
B0RP81
B0RUK2
B0T734
B0TMY9
B0TR22
B0TY81
B0TZ07
B0U657
B0U767
B0URT3
B0UUE2
B0UX44
B0V676
B0V681
B0VQI5
B0VQK6
B1H0I0
B1IAZ7
B1IRB5
B1ISB5
B1IT89
B1ITN8
B1IXL9
B1J2A2
B1J5Q5
B1JM30
B1JM81
B1JSS6
B1JUY7
B1K0R9
B1KDA1
B1KFT2
B1KNY2
B1L7D5
B1LDB5
B1LF38
B1LFZ7
B1LH85
B1LM58
B1LZU2
B1M272
B1MCA4
B1X797
B1XAQ6
B1XEJ9
B1XG46
B1XL11
B1XU95
B1Y3C2
B1Y4K5
B1YEE3
B1YPI1
B1Z896
B2FK85
B2FT30
B2G5S0
B2HP67
B2I2A6
B2I2V7
B2I936
B2JIX1
B2JKP8
B2K0R4
B2K2H0
B2K2Z4
B2K8S8
B2RIG7
B2S100
B2S3K6
B2S5Y4
B2SDK5
B2SG83
B2SLM6
B2SUA4
B2T3F4
B2TVG3
B2TZW3
B2U0T0
B2U1F0
B2U269
B2U9C1
B2U9W6
B2UW07
B2VBU3
B2VEI7
B2VEQ9
B2VF17
B2VGK1
B3DQF7
B3E467
B3EEP4
B3GZI6
B3H0P8
B3H285
B3LSS7
B3PPZ4
B3Q6L6
B3QCR0
B3QWA4
B3R1I3
B3R497
B4E852
B4EDA2
B4EVS0
B4EW41
B4F0Q0
B4RL16
B4RMD6
B4S5Y8
B4SE30
B4SI18
B4SR83
B4SU24
B4SUF8
B4SZI8
B4T665
B4TC39
B4TI45
B4TJ60
B4TKA0
B4TQT0
B4TVS9
B4TWU9
B4TXT8
B4U3E7
B5BC39
B5BFM8
B5BG06
B5BI79
B5BL44
B5E3K1
B5E8N4
B5ENJ5
B5EPM6
B5F063
B5F4I0
B5F690
B5F784
B5FAI8
B5FBX4
B5FHS9
B5FI46
B5FP52
B5FU23
B5QX56
B5QXJ0
B5QZ31
B5R1U0
B5R3K3
B5R6I4
B5R752
B5RE24
B5REF3
B5RGD4
B5VK90
B5XL07
B5XU43
B5XUC4
B5XW55
B5XZA0
B5Y1Y0
B5YQA8
B5YR87
B5YRG5
B5YXN3
B5YZ99
B5ZRL6
B6EHH9
B6EKP6
B6HZ43
B6I413
B6I746
B6I7S1
B6I9T0
B6J3K5
B6J3X3
B6J4C4
B6J4X2
B6JE08
B6JPA2
B7GGV9
B7GN96
B7H207
B7H226
B7HAY4
B7HNM8
B7I936
B7IWM5
B7J2L2
B7J5S6
B7J6R3
B7JLW6
B7K6D3
B7KIR2
B7L2C9
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O00091
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> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:27

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  CHG  1  10   1
M  CHG  1  12  -1
M  END
> <ChEBI ID>
CHEBI:58125

> <ChEBI Name>
3-hydroxy-L-kynurenine zwitterion

> <Star>
3

> <Definition>
Zwitterionic form of 3-hydroxy-<stereo>L</stereo>-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3

> <InChI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

> <InChIKey>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <SMILES>
Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O

> <Formulae>
C10H12N2O4

> <Charge>
0

> <Mass>
224.21330

> <IUPAC Names>
(2S)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate

> <Synonyms>
3-hydroxy-L-kynurenine

> <IntEnz Database Links>
EC 1.14.13.9
EC 3.7.1.3

> <PubChem Database Links>
103158416

> <Rhea Database Links>
RHEA:20545
RHEA:25143

> <UniProt Database Links>
A0M4X2
A0M4Y1
A0REX2
A1C688
A1CHT0
A1CT23
A1CWY1
A1DGW4
A1DMD5
A1V194
A1Z746
A2Q9N7
A2QJI5
A2QMH1
A2QPD9
A2R7T0
A2S925
A3LNF8
A3LQD7
A3MHE2
A3N6H3
A3NS56
A4IT57
A4UBV5
A4XAL2
A4XD40
A5DM91
A5DTF4
A5FMM4
A5FMP6
A5IG23
A6H1P4
A6H1P7
A6RSP5
A7ESB8
A7GPY3
A7SCH8
A7TR79
A8LVF4
A8XKT0
A8Y432
A9V3C0
A9VHP9
B0RUZ9
B0RV00
B0XS72
B0Y6H2
B0Y7C3
B1KJM4
B1YHD6
B2FL97
B2FL98
B2SIT6
B2SIT8
O15229
O88867
P0CO48
P0CO49
P0CO52
P0CO53
P38169
P70712
P83788
Q05979
Q0CPB0
Q0CRI5
Q0CZX6
Q0UIN2
Q0UZK0
Q0V5K1
Q11PP7
Q16719
Q18026
Q1DDU5
Q1DDU6
Q1DZA6
Q1ITW5
Q1RLY6
Q21795
Q2GQG8
Q2H7G2
Q2H9P7
Q2P316
Q2P317
Q2U038
Q2UJE8
Q2UPP1
Q3BV40
Q3BV41
Q3JVD7
Q4P0N0
Q4UT92
Q4UT93
Q4WN75
Q4WPN0
Q4X1D4
Q54Q04
Q54RE8
Q59QC4
Q5A7M3
Q5B0H8
Q5B2N0
Q5BC73
Q5DGJ1
Q5H038
Q5H039
Q5WKB5
Q5WY16
Q62M98
Q63AJ0
Q63WP4
Q6BI19
Q6BV21
Q6C9M8
Q6CDM0
Q6DIZ8
Q6HHX7
Q736W3
Q750P5
Q751I2
Q7Q6A7
Q7RXY2
Q7S332
Q7S3C9
Q81CK0
Q81PP8
Q84HF5
Q86PM2
Q8PAD2
Q8PAD3
Q8PM33
Q8PM34
Q91WN4
Q9CXF0
Q9MZS9
Q9RYH5

> <Last Modified>
22 Nov 2010

$$$$

  CDK    2/12/10,15:27

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
  2 12  1  1  0  0  0 
  3 10  2  0  0  0  0 
  3  4  1  0  0  0  0 
  5  2  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7  9  1  0  0  0  0 
 13  9  2  0  0  0  0 
  9 14  1  0  0  0  0 
M  CHG  1   6  -1
M  CHG  1   8  -1
M  CHG  1  12   1
M  CHG  1  14  -1
M  END
> <ChEBI ID>
CHEBI:58274

> <ChEBI Name>
L-gamma-glutamyl phosphate(2-)

> <Star>
3

> <Definition>
An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of <stereo>L</stereo>-<locant>gamma</locant>-glutamyl phosphate; major species at pH 7.3.

> <InChI>
InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1

> <InChIKey>
PJRXVIJAERNUIP-VKHMYHEASA-L

> <SMILES>
[NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O

> <Formulae>
C5H8NO7P

> <Charge>
-2

> <Mass>
225.09330

> <IUPAC Names>
(2S)-2-azaniumyl-5-oxo-5-(phosphonatooxy)pentanoate

> <Synonyms>
(2S)-2-ammonio-5-oxo-5-(phosphonatooxy)pentanoate
L-gamma-glutamyl phosphate dianion
L-glutamyl 5-phosphate

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 1.2.1.41
EC 2.7.2.11

> <PubChem Database Links>
104222256

> <Rhea Database Links>
RHEA:14877
RHEA:19541

> <UniProt Database Links>
A0AI64
A0AI65
A0K4B1
A0K4I3
A0KNQ8
A0LCZ1
A0LPG2
A0PU04
A0PU14
A0PXA4
A0PXA5
A0QDH1
A0R115
A0R148
A0ZZZ1
A1A1U9
A1A7V3
A1A7V4
A1AT80
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A1AVH0
A1B9C7
A1BAM3
A1JNX6
A1JNX7
A1KAD1
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A1KLD5
A1KTV4
A1KTV5
A1S8L1
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A1SHP5
A1SYT9
A1TC11
A1TC20
A1TTD2
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A1U3C3
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A1URN6
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A1VCR9
A1VF55
A1VK89
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A1VYR7
A1W4B1
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A1WGI4
A1WPR4
A1WY47
A1WYZ4
A2BQ71
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A2BVQ3
A2C148
A2CAS7
A2RD38
A2RJM8
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A2SCE2
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A3CMT0
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A3DC22
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A3PCJ7
A3PQJ2
A3Q2E3
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A4G8R3
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A4IPN4
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A4QG75
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A4SJF6
A4SVE2
A4T2I0
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A4TPK1
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A4VTT5
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A4W028
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A4W6X5
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A4YKF1
A5CR33
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A5CXP4
A5CZ28
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A5F602
A5FQ48
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A5FYS4
A5G906
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A5ICA4
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A5UBQ2
A5UDH4
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A5VYC7
A5W9J6
A5WH78
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A6T562
A6TU99
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A6UDV8
A6V0A3
A6VBV2
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A8H764
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A8LK12
A8M064
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A9M881
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A9MNR5
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A9MY03
A9R2X0
A9R2X1
A9VK31
A9VK32
A9W6Q2
A9WBM7
A9WWW7
A9WWW8
B0BTX9
B0C1B5
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B0JFY2
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B2U3T3
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B3EE24
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B3H321
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B3Q733
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B4RD63
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B4SG68
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B4T7Q5
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B4TZ90
B4TZ91
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B4U4K7
B4U8A0
B4UM59
B5BDP7
B5BDP8
B5E435
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B5R4S6
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B5XML5
B5XML6
B5Y168
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B5YK66
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B6EIF1
B6I022
B6I023
B6JD19
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B7GJH1
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B7GTL2
B7GYV2
B7H081
B7H673
B7H674
B7HVK6
B7I556
B7I5F5
B7ILK1
B7ILK2
B7JD15
B7JZW9
B7KGB7
B7KS47
B7L3Z4
B7L3Z5
B7LNF7
B7LNF8
B7M271
B7M272
B7MC92
B7MC93
B7MQ78
B7MQ79
B7N8H3
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B7NK82
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B7UJD1
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B9LE47
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B9M0D6
B9MDZ8
B9MH63
B9MK80
C0M7B1
C0MGV5
C0Q6U2
C0QLF1
C0QS00
C0R0B8
C0RF92
C0RF93
C1AEQ6
C1AQZ3
C1AVJ9
C1C6R3
C1C6R4
C1CDS8
C1CDS9
C1CK17
C1CK18
C1CRW1
C1CRW2
C1D6E4
C1D9T9
C1DMQ0
C1EZ15
C1L2G7
C1L2G8
C3K2M9
C3LEW9
C3M9Y0
C3NZU4
C4LBK4
C4XSQ4
C4Z075
C4Z9V4
C4ZT99
C4ZTA0
C5BNN0
C5BQB5
C5CE09
C5CE10
C5CXX2
C5D2V1
C5D2V2
C6BSC1
C6BZ93
C6DCX4
C6DCX5
C6E7L9
C6E7M0
O04015
O04226
O07509
O13810
O65361
O67166
O67209
O86053
P07004
P0A7B5
P0A7B6
P0A7B7
P0C1E0
P0C1E1
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P0C1E3
P0DD20
P0DD21
P0DD22
P0DD23
P17856
P17857
P32264
P32296
P39820
P39821
P40861
P43763
P45121
P53000
P54885
P54886
P54887
P54888
P54889
P54902
P54903
P59958
P65789
P65790
P65791
P65792
P65793
P65794
P65795
P73071
P74935
P74936
P94871
P94872
P96488
P96489
P9WHU8
P9WHU9
P9WHV0
P9WHV1
Q02GB2
Q02SH4
Q02XV9
Q02XW0
Q035M3
Q03J02
Q03J03
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Q04FB2
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Q04KZ3
Q04Q92
Q054P8
Q07U76
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Q0ABN0
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Q0AL88
Q0AWJ6
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Q0K6P7
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Q0SH52
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Q0T7R5
Q0T7R6
Q0TL73
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Q0TM73
Q0VN49
Q0VSE5
Q112S1
Q11CP7
Q11CP8
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Q12FA0
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Q12TF9
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Q13U16
Q13U85
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Q165Y8
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Q1GHC8
Q1GHC9
Q1GQZ4
Q1GVM0
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Q1GZB2
Q1I4F0
Q1IF12
Q1IS80
Q1IZP1
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Q1J5F5
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Q1JKL4
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Q1MA74
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Q21D03
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Q2GCB4
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Q2JSQ2
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Q2L067
Q2LR78
Q2LU85
Q2N9V1
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Q2P2G1
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Q2RKZ7
Q2RV05
Q2RV06
Q2S354
Q2S355
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Q2SA27
Q2SZ88
Q2SZF9
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Q2YBP9
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Q2YLM3
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Q30XW1
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Q31B89
Q31BU4
Q31IE5
Q31IT3
Q31KX4
Q31L42
Q325P3
Q325P4
Q32J26
Q32J27
Q39JM2
Q39JU6
Q39QR2
Q39QR3
Q3A1D9
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Q3ARL1
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Q3AYS3
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Q3IEY8
Q3IHK8
Q3IP72
Q3IP73
Q3IXX7
Q3IXX8
Q3J6R9
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Q3JNN5
Q3K395
Q3K396
Q3K693
Q3K6L0
Q3M6H4
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Q3SG61
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Q46X18
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Q47IN4
Q47MV7
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Q5LY84
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Q5QY68
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Q6HHC2
Q6LTX2
Q6LTX3
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Q6NFV9
Q6NFW0
Q720G2
Q720G3
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Q72DJ9
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Q735X2
Q735X3
Q73XP6
Q73XR2
Q747Q3
Q747Q4
Q7M8Z4
Q7MA27
Q7MN58
Q7MN59
Q7N7B1
Q7N7B2
Q7NEF6
Q7NPI6
Q7NQ51
Q7NQC8
Q7U654
Q7U842
Q7UDL2
Q7UJA8
Q7UNV2
Q7V1R7
Q7V293
Q7V844
Q7V8C3
Q7VBM1
Q7VC78
Q7VI05
Q7VJ31
Q7VWZ0
Q7VZX7
Q7W1P3
Q7W9M7
Q7WH30
Q7WQL9
Q81C10
Q81P26
Q81P27
Q820I7
Q820M4
Q82C81
Q82C83
Q839W2
Q839W3
Q83SH9
Q87EK9
Q87EL0
Q87RU9
Q87RV0
Q87VV6
Q889F0
Q88DL4
Q88Q07
Q890J4
Q890J5
Q896G3
Q896G4
Q89X85
Q89X86
Q8A1E7
Q8A1E8
Q8CUQ4
Q8CUQ5
Q8DF93
Q8DF94
Q8DH42
Q8DKU1
Q8DQ60
Q8DQ61
Q8DVM9
Q8DVN0
Q8E1R9
Q8E783
Q8EHU1
Q8EHU2
Q8FKM3
Q8FN82
Q8FN87
Q8FYM3
Q8G4T9
Q8G5H9
Q8KCE9
Q8KCG4
Q8NZX8
Q8NZX9
Q8P8K2
Q8P8K3
Q8PK34
Q8PK35
Q8PYP2
Q8PYP3
Q8RAE5
Q8RAE6
Q8UBS0
Q8UBS1
Q8X7N4
Q8XHA6
Q8XHA7
Q8XVL1
Q8XVT6
Q8YJ78
Q8YSI2
Q8YV15
Q8Z932
Q8ZC08
Q8ZC09
Q92CE4
Q92CE5
Q92LB2
Q92LB3
Q92LF7
Q93Q55
Q93Q56
Q96480
Q97E62
Q97E63
Q97R94
Q97R95
Q989S7
Q98EZ4
Q98EZ5
Q99YJ7
Q99YJ8
Q9A2X6
Q9ABB6
Q9CBZ5
Q9CBZ7
Q9CF72
Q9CF73
Q9CJU5
Q9CM98
Q9HHA0
Q9HHA1
Q9HVL9
Q9HX20
Q9JUK7
Q9JUK8
Q9JZG2
Q9JZG3
Q9KCR4
Q9KCR5
Q9KPT8
Q9KPT9
Q9PEM3
Q9PEM4
Q9PJ29
Q9RDJ9
Q9RDK1
Q9RTD8
Q9RTD9
Q9UT44
Q9WYC9
Q9WYD0
Q9Z110
Q9ZG98

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:27

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.1361    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    2.3768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    2.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.7482    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -2.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10  6  1  0  0  0  0 
  6  8  1  0  0  0  0 
  1 14  1  1  0  0  0 
  2  3  1  1  0  0  0 
  4  5  1  1  0  0  0 
  6  7  1  1  0  0  0 
  8  9  1  6  0  0  0 
 10 11  1  6  0  0  0 
 11 19  1  0  0  0  0 
 19 12  1  0  0  0  0 
 19 13  2  0  0  0  0 
 14 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
 17 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  CHG  1  12  -1
M  CHG  1  16  -1
M  CHG  1  18  -1
M  CHG  1  20  -1
M  END
> <ChEBI ID>
CHEBI:58282

> <ChEBI Name>
1D-myo-inositol 1,4-bisphosphate(4-)

> <Star>
3

> <Definition>
An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1<stereo>D</stereo>-<stereo>myo</stereo>-inositol 1,4-bisphosphate; major species at pH 7.3.

> <InChI>
InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O

> <InChIKey>
PELZSPZCXGTUMR-RTPHHQFDSA-J

> <Formulae>
C6H10O12P2

> <Charge>
-4

> <Mass>
336.08390

> <IUPAC Names>
1D-myo-inositol 1,4-bis(phosphate)

> <Synonyms>
1D-myo-inositol 1,4-bisphosphate
1D-myo-inositol 1,4-bisphosphate tetraanion

> <IntEnz Database Links>
EC 3.1.3.56
EC 3.1.3.57

> <PubChem Database Links>
104222203

> <Rhea Database Links>
RHEA:15553
RHEA:19797

> <PubMed Citation Links>
12735994

> <UniProt Database Links>
O49623
O80560
P21327
P49441
P49442
P59644
Q14642
Q15735
Q17848
Q29467
Q42546
Q55F34
Q5EAF2
Q84MA2
Q84VY5
Q8C5L6
Q8GY63
Q9BT40
Q9FUR2
Q9JMC1
Q9LR47
Q9SYK4

> <Last Modified>
08 May 2015

$$$$

  CDK    2/12/10,15:27

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
 21  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7 20  1  6  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15  2  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  CHG  1  20   1
M  END
> <ChEBI ID>
CHEBI:58299

> <ChEBI Name>
3-dehydrosphinganinium(1+)

> <Star>
3

> <Definition>
A cationic sphingoid that is the conjugate acid of 3-dehydrosphinganine; major species at pH 7.3.

> <InChIKey>
KBUNOSOGGAARKZ-KRWDZBQOSA-O

> <InChI>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1

> <SMILES>
CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO

> <Formulae>
C18H38NO2

> <Charge>
+1

> <Mass>
300.49980

> <IUPAC Names>
(2S)-1-hydroxy-3-oxooctadecan-2-aminium

> <Synonyms>
3-dehydrosphinganinium
3-dehydrosphinganinium cation
3-oxosphinganine

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.1.1.102
EC 2.3.1.50

> <PubChem Database Links>
104222209

> <Rhea Database Links>
RHEA:14761
RHEA:22640

> <UniProt Database Links>
O15269
O15270
O35704
O54694
O54695
O59682
P0CR36
P0CR37
P25045
P38342
P40970
P48241
P91079
P97363
Q06136
Q09925
Q10P01
Q20375
Q2KIJ5
Q2R3K3
Q3MHG1
Q54EX5
Q556J2
Q55FL5
Q59RQ2
Q5BE65
Q5JK39
Q5R9T5
Q60HD1
Q6BQK1
Q6CE86
Q6CLN0
Q6FQ42
Q6GV12
Q6K8E7
Q758B6
Q7G4P2
Q7RZR2
Q8BG54
Q8RYL0
Q8RYL1
Q94IB8
Q9LSZ9
Q9M304
Q9NUV7
Q9XVI6

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:28

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.1875    1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    3.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    2.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    3.1563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  6  1  0  0  0  0 
  6 10  1  0  0  0  0 
  1 12  1  1  0  0  0 
  2  3  1  1  0  0  0 
  4  5  1  1  0  0  0 
  6  7  1  1  0  0  0 
  8  9  1  6  0  0  0 
 10 11  1  6  0  0  0 
 12 15  1  0  0  0  0 
 15 13  2  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  CHG  1  14  -1
M  CHG  1  16  -1
M  END
> <ChEBI ID>
CHEBI:58433

> <ChEBI Name>
1D-myo-inositol 1-phosphate(2-)

> <Star>
3

> <Definition>
An organophosphate oxoanion that is the dianion of 1<stereo>D</stereo>-<stereo>myo</stereo>-inositol 1-phosphate.

> <InChIKey>
INAPMGSXUVUWAF-UOTPTPDRSA-L

> <InChI>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1

> <SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O

> <Formulae>
C6H11O9P

> <Charge>
-2

> <Mass>
258.11990

> <IUPAC Names>
1D-myo-inositol 1-phosphate

> <Synonyms>
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate
1D-myo-inositol 1-phosphate
1D-myo-inositol 1-phosphate dianion

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 3.1.3.25
EC 3.1.4.43

> <PDBeChem Database Links>
IPD

> <PubChem Database Links>
92741352

> <Rhea Database Links>
RHEA:14033
RHEA:27670
RHEA:43484

> <PubMed Citation Links>
17439666

> <UniProt Database Links>
Q9ESM6
Q9HCC8

> <Last Modified>
21 Jan 2016

$$$$

CDK    2/12/10,15:28

 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1  5  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6  4  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7  3  1  0  0  0  0 
  4  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 14  1  0  0  0  0 
 10  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 16 13  1  0  0  0  0 
 13 24  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 23  1  1  0  0  0 
 29 17  1  0  0  0  0 
 17 25  1  0  0  0  0 
 25 18  1  0  0  0  0 
 18 27  1  0  0  0  0 
 27 19  2  0  0  0  0 
 29 20  2  0  0  0  0 
 25 21  2  0  0  0  0 
 27 22  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  CHG  1  22  -1
M  CHG  1  26  -1
M  CHG  1  28  -1
M  CHG  1  30  -1
M  END
> <ChEBI ID>
CHEBI:58462

> <ChEBI Name>
7,8-dihydroneopterin 3'-triphosphate(4-)

> <Star>
3

> <Definition>
Tetraanion of 7,8-dihydroneopterin 3'-triphosphate.

> <InChI>
InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1

> <InChIKey>
DGGUVLXVLHAAGT-XINAWCOVSA-J

> <SMILES>
Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

> <Formulae>
C9H12N5O13P3

> <Charge>
-4

> <Mass>
491.13860

> <IUPAC Names>
(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl triphosphate

> <Synonyms>
7,8-dihydroneopterin 3'-triphosphate
7,8-dihydroneopterin 3'-triphosphate tetracation

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 3.5.4.16
EC 3.6.1.67
EC 3.6.1.n4
EC 4.1.2.50
EC 4.2.3.12
EC 5.1.99.7

> <PubChem Database Links>
92741379

> <Rhea Database Links>
RHEA:17473
RHEA:22048
RHEA:25302
RHEA:27966
RHEA:28346

> <UniProt Database Links>
A0AK45
A0AYZ1
A0B338
A0KIN6
A0L1S4
A0L8I1
A0LQR3
A0PV57
A0Q2L7
A0QA85
A0RBW5
A1AD13
A1AU47
A1AVX5
A1BA17
A1JU09
A1K4Q9
A1KPU4
A1KT61
A1REU0
A1S2C7
A1STF0
A1TG42
A1USJ5
A1UYQ5
A1VAN0
A1VXS2
A1WYI8
A2BL58
A2REL9
A2S0N7
A2SJ45
A3CKF4
A3CZJ1
A3DHH6
A3MBD3
A3N0R3
A3NMF5
A3P7W3
A3PH01
A3QIQ4
A4G1X0
A4J5D0
A4JLT5
A4QH94
A4SF37
A4SPE8
A4SZK2
A4T5P2
A4VVH1
A4W1S9
A4WCI8
A4WQ81
A4XG24
A4Y119
A4Y2K7
A5CXA1
A5D2D8
A5EXB0
A5FHM7
A5FQD3
A5G8S1
A5I231
A5IL29
A5IQC0
A5N6S3
A5U8T4
A5UC59
A5UEW4
A5VQL0
A5W348
A6LFE8
A6LKE7
A6LWG6
A6QEL9
A6SUS5
A6SZ52
A6TBN8
A6TZ43
A6U8C2
A6VF17
A6WIA1
A6X0X0
A7FJL1
A7FU67
A7GDP1
A7GN48
A7GW42
A7H1R1
A7HKP2
A7N6L2
A7WZ02
A7Z630
A7ZB36
A7ZNX6
A8A214
A8AE79
A8AF20
A8AZD8
A8F1F2
A8F7Q8
A8FEL2
A8FJZ5
A8GC24
A8GF39
A8GN89
A8GRW0
A8GUB6
A8HUG2
A8LS52
A8MC60
A8YZR4
A8ZUJ6
A9ANA1
A9C020
A9ITA7
A9KFF3
A9KXZ9
A9M3N5
A9M586
A9MK63
A9N6K0
A9NDB3
A9R1B1
A9VMC0
B0BPI8
B0BXB8
B0CGM4
B0K5C1
B0KCE5
B0KR89
B0R9W7
B0RTU4
B0S1R1
B0S8X8
B0SRX6
B0U741
B0U794
B0U881
B0UUA9
B1HTA3
B1I918
B1IL94
B1IYB6
B1JFN3
B1JQJ4
B1K3S8
B1K5N3
B1L1S1
B1LAA9
B1LKQ0
B1MGU9
B1VSG4
B1X7P1
B1YCT7
B1YHT1
B1Z1G3
B1ZTR5
B2HJ53
B2I4L2
B2IAI3
B2IBC4
B2ISL9
B2J1L7
B2JP67
B2JZ02
B2RIJ1
B2S5T0
B2SJL4
B2TVT9
B2ULP4
B2UU76
B2V9P4
B2VII2
B3DR12
B3GXP9
B3QE25
B4SY26
B4TAL5
B4TNQ0
B4U640
B5BE43
B5E6W5
B5EDQ6
B5EYP3
B5FF36
B5FNJ7
B5R163
B5RC32
B5XLE8
B5XP57
B5Y6R9
B5YCT4
B5YJV0
B5YWU3
B5Z7T2
B6EGN8
B6I8K3
B6JME9
B7HHR5
B7HL21
B7ICT4
B7IP89
B7JGZ6
B7LAH4
B7LVB3
B7M4Z9
B7MF66
B7MXG6
B7NCI3
B7NMB8
B7UFG9
B7V776
B8DBZ3
B8DLK8
B8DZH0
B8E4J0
B8I184
B8J1Q5
B8ZL26
B8ZU42
B9DKT0
B9E092
B9E8N6
B9IVN3
B9JWF1
B9K795
B9KDZ8
B9KM22
B9MNP4
C0Q0U7
C0QPU5
C0RJ47
C0ZCC7
C1AI67
C1CB65
C1CC81
C1CIH2
C1CPG4
C1DHG2
C1DM03
C1EN08
C1FN26
C1KWN3
C3K4H5
C3KVW3
C3L8S8
C3MB45
C3MR62
C3MXF1
C3MZ97
C3N7B7
C3NGB7
C3P598
C3PJE8
C3PNA0
C4K2D8
C4K3L4
C4KIH5
C4KZ55
C4LDE6
C4ZU03
C5BCL9
C5BL73
C5CEC0
C5D3E8
C6C0U6
C6DEM6
C6E7E6
O02058
O13774
O25587
O25613
O27214
O27296
O28497
O29809
O31676
O51424
O58361
O59602
O61573
O66603
O66626
O69481
O69531
O83942
O84110
O94404
P0A3E9
P0A657
P0A6T5
P0A6T6
P0A6T7
P0A6T8
P0AFP6
P0AFP7
P0AFP8
P0C0C1
P0C0C2
P0DB30
P0DB31
P0DG84
P0DG85
P19465
P22288
P27213
P30793
P43866
P44123
P45371
P48063
P48596
P48611
P50141
P51594
P51595
P51596
P51597
P51598
P51599
P51600
P51601
P53081
P53434
P54472
P56462
P57387
P57865
P59656
P64208
P64209
P64210
P65870
P65871
P65872
P67270
P67271
P67272
P67273
P67274
P67276
P80081
P94398
P9WFM0
P9WFM1
P9WN56
P9WN57
Q02DG9
Q03393
Q04MF9
Q04P36
Q056J8
Q05915
Q05B89
Q0A939
Q0AA39
Q0AFY5
Q0AM02
Q0BAL7
Q0BXB5
Q0HE51
Q0HZU8
Q0I3F6
Q0K861
Q0STY9
Q0T2X1
Q0TFT7
Q0TRM0
Q0VMK6
Q11JM4
Q12SG0
Q134L7
Q13RX0
Q15YG1
Q15Z55
Q168P4
Q17WX5
Q18BW7
Q19980
Q1BLY8
Q1BR24
Q1CSU6
Q1GF96
Q1GZD6
Q1I2L2
Q1LK35
Q1LPE1
Q1LT77
Q1MPD2
Q1QV64
Q1R153
Q1R9R9
Q1RHI6
Q1RID0
Q1ZXI0
Q212N0
Q28R88
Q2FJ74
Q2G0L1
Q2IY20
Q2JPT8
Q2JR69
Q2KZ16
Q2LUP0
Q2NUE3
Q2P374
Q2SLC0
Q2SPJ2
Q2T7N4
Q2Y6B3
Q2YCH6
Q2YQ03
Q2YS98
Q30X45
Q31EF8
Q31YW1
Q32EN8
Q38WN0
Q393P5
Q39AS8
Q39R36
Q3A091
Q3ADI2
Q3ATN0
Q3BM80
Q3BUL9
Q3IF89
Q3ILJ5
Q3J5D3
Q3J9J7
Q3JKA4
Q3K0Y1
Q3K4B0
Q3SKF2
Q3Z053
Q3Z782
Q3ZYB5
Q474C1
Q47BI9
Q47IT5
Q47KU5
Q47VM6
Q48HN1
Q492J7
Q49VB3
Q4FL89
Q4J8S2
Q4K3E8
Q4L3P5
Q4QKH4
Q4UKI6
Q4ULX3
Q4UTV2
Q4V7D6
Q4ZU60
Q54769
Q55759
Q55798
Q55E83
Q57354
Q57D61
Q57ME6
Q58337
Q58668
Q5E4E4
Q5F9K6
Q5H0A0
Q5HFK1
Q5HIA9
Q5HNY9
Q5HRI1
Q5HWX4
Q5KXT7
Q5L925
Q5LTR1
Q5LYM8
Q5M391
Q5N623
Q5P229
Q5PE52
Q5R041
Q5REZ5
Q5XCA9
Q5XCH0
Q605G6
Q607T5
Q62DU0
Q63DM1
Q63JF5
Q64P85
Q65ML7
Q65TR0
Q68WZ4
Q68XI9
Q6ACQ1
Q6AMT5
Q6D3N3
Q6FBI2
Q6FZZ4
Q6G3J8
Q6G907
Q6GBS1
Q6GGE0
Q6GJA3
Q6HL44
Q6LQL4
Q6MKE9
Q6N4E7
Q6U5S4
Q71Y82
Q727G3
Q72LY8
Q73AY4
Q743Z2
Q74FW8
Q7A777
Q7M933
Q7MDE5
Q7MWI5
Q7N6K7
Q7NK98
Q7NYZ2
Q7UJJ7
Q7VFG4
Q7VM90
Q7VRX3
Q7VV88
Q7W7P9
Q7WL36
Q81FQ8
Q81SW2
Q82EE8
Q82VD1
Q82Z12
Q83DE3
Q87D63
Q87DA5
Q87GZ6
Q882P7
Q884Q3
Q887V1
Q88HM9
Q88JY1
Q88LV4
Q88ST4
Q89AJ8
Q89IW2
Q8A0U0
Q8CSD9
Q8CTR6
Q8D2N7
Q8D6I7
Q8DJB8
Q8DUG2
Q8DZI5
Q8E549
Q8E9L6
Q8EQK9
Q8EYG1
Q8FMG3
Q8G0L4
Q8G3S1
Q8GJP4
Q8K9D8
Q8K9N4
Q8KA05
Q8KEA8
Q8NM84
Q8NWB9
Q8NXX2
Q8P3B0
Q8P9T3
Q8PEP3
Q8PLL4
Q8R7N2
Q8RH43
Q8UEK8
Q8XIV9
Q8XLM2
Q8XVA0
Q8XX96
Q8XZK8
Q8Y5X1
Q8YH94
Q8YLL1
Q8YN49
Q8YS75
Q8ZD91
Q8ZG15
Q8ZWW5
Q90W95
Q92A75
Q92BQ8
Q92I93
Q92J44
Q92QB4
Q94465
Q971G9
Q97D54
Q97JI0
Q97PK0
Q980E8
Q98LQ6
Q98QB0
Q99W43
Q9AAY3
Q9CGE3
Q9CGM3
Q9CP72
Q9EQ80
Q9GZT8
Q9HP80
Q9HT35
Q9HVX2
Q9HYG8
Q9I351
Q9JV35
Q9JWG6
Q9JXG9
Q9K023
Q9KCC7
Q9KD39
Q9KE60
Q9KLX5
Q9KQA7
Q9L012
Q9NK57
Q9PBP4
Q9PC02
Q9PKS8
Q9PPK2
Q9PQE0
Q9R1Z7
Q9RY41
Q9RYB4
Q9UXZ4
Q9UYT3
Q9WXP6
Q9X8I3
Q9Z946
Q9ZDE8
Q9ZDY5
Q9ZKP2
Q9ZKR8
Q9ZKS2

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:28

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.8579   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2 11  2  0  0  0  0 
  3  4  1  0  0  0  0 
  5  2  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5 10  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 12  2  0  0  0  0 
  8  9  1  0  0  0  0 
M  CHG  1   1  -1
M  CHG  1  12   1
M  END
> <ChEBI ID>
CHEBI:58489

> <ChEBI Name>
5-guanidino-2-oxopentanoic acid zwitterion

> <Star>
3

> <Definition>
Zwitterionic form of 5-guanidino-2-oxopentanoic acid.

> <InChIKey>
ARBHXJXXVVHMET-UHFFFAOYSA-N

> <InChI>
InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

> <SMILES>
NC(=[NH2+])NCCCC(=O)C([O-])=O

> <Formulae>
C6H11N3O3

> <Charge>
0

> <Mass>
173.16980

> <IUPAC Names>
5-{[amino(iminio)methyl]amino}-2-oxopentanoate

> <Synonyms>
5-guanidino-2-oxopentanoate

> <IntEnz Database Links>
EC 1.4.99.6
EC 2.1.1.243
EC 2.6.1.84
EC 4.1.1.75

> <PubChem Database Links>
92741404

> <Rhea Database Links>
RHEA:11340
RHEA:13833
RHEA:32663
RHEA:37507
RHEA:43572
RHEA:43584
RHEA:47632
RHEA:47636

> <UniProt Database Links>
D5FKJ3
Q9HUI8
Q9HUI9

> <Last Modified>
21 Mar 2012

$$$$

  CDK    2/12/10,15:28

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0 
  2  1  2  0  0  0  0 
  7  2  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1  5  1  0  0  0  0 
 10  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9  6  1  0  0  0  0 
  8  7  1  0  0  0  0 
 15  8  1  0  0  0  0 
 12 11  1  0  0  0  0 
 13 15  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  CHG  1  14  -1
M  CHG  1  16  -1
M  END
> <ChEBI ID>
CHEBI:58589

> <ChEBI Name>
pyridoxine 5'-phosphate(2-)

> <Star>
3

> <Definition>
Dianion of pyridoxine 5'-phosphate.

> <InChIKey>
WHOMFKWHIQZTHY-UHFFFAOYSA-L

> <SMILES>
Cc1ncc(COP([O-])([O-])=O)c(CO)c1O

> <InChI>
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2

> <Formulae>
C8H10NO6P

> <Charge>
-2

> <Mass>
247.14190

> <IUPAC Names>
[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate

> <Synonyms>
pyridoxine 5'-phosphate

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 1.4.3.5
EC 2.6.99.2
EC 2.7.1.35
EC 3.1.3.74

> <PubChem Database Links>
92741493

> <Rhea Database Links>
RHEA:15149
RHEA:15265
RHEA:25108
RHEA:25112

> <UniProt Database Links>
A0K5L8
A0K9Z1
A0KGD2
A0KI46
A0KLP0
A0KV91
A0KVP0
A0KWN5
A0L0K7
A0L8S5
A0LIN6
A0LK14
A0LK96
A0LR32
A0LXW0
A0M2G0
A0QBI3
A0QBI8
A0R420
A0RNS2
A0RNS3
A1A9I4
A1ABI3
A1ADG9
A1ADT5
A1AFB1
A1AR94
A1AW86
A1AWS0
A1AWW7
A1B0C6
A1B0G5
A1BE95
A1JJF5
A1JL55
A1JNV9
A1JPR1
A1K607
A1K9J6
A1KLV7
A1KUI2
A1KV48
A1KVH8
A1RIA7
A1RJD3
A1RKK6
A1RN69
A1S6D1
A1S710
A1S7K2
A1S9A4
A1SEM0
A1SEM4
A1SUY2
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Q8DB36
Q8DC73
Q8DCA1
Q8DED3
Q8DHB4
Q8DKM1
Q8DLZ5
Q8EB94
Q8ECR2
Q8ED71
Q8EEH2
Q8EH78
Q8EIB2
Q8F6Y3
Q8F930
Q8FF18
Q8FFB5
Q8FFH2
Q8FH87
Q8FH89
Q8FJB7
Q8FL95
Q8FZT6
Q8G2A9
Q8K183
Q8KFJ5
Q8KPR0
Q8P6X5
Q8PA97
Q8PCE2
Q8PEG8
Q8PI89
Q8PLY7
Q8PP24
Q8PRF1
Q8PT12
Q8RGR0
Q8RLW0
Q8TCD6
Q8TNI1
Q8UDU5
Q8UGD4
Q8UHC2
Q8VD52
Q8W1X2
Q8X647
Q8X649
Q8X8L6
Q8XBL0
Q8XCR0
Q8XEA7
Q8XGA4
Q8XS03
Q8Y0H8
Q8Y0Z0
Q8Y1C3
Q8YFK3
Q8YI24
Q8YXG5
Q8Z080
Q8Z4K6
Q8Z4W1
Q8Z6Q2
Q8Z6Q3
Q8ZCP4
Q8ZE19
Q8ZGB4
Q8ZN19
Q8ZPM8
Q8ZPM9
Q91XF0
Q92NT6
Q92QZ0
Q92RH8
Q92TP3
Q92X16
Q96255
Q96GD0
Q984S6
Q986A0
Q98KL6
Q99K85
Q9A7N4
Q9A808
Q9A9Q6
Q9CKG8
Q9CNY1
Q9D9M5
Q9HT57
Q9HZ66
Q9I1Q5
Q9I3W9
Q9I4S5
Q9I5G5
Q9I5U4
Q9JTZ1
Q9JX42
Q9JYZ5
Q9K0V9
Q9K1F9
Q9K3V7
Q9KKM4
Q9KPB5
Q9KQ92
Q9KSU7
Q9KUS1
Q9LTX3
Q9NVS9
Q9PB19
Q9PDP2
Q9PF39
Q9PH84
Q9PIH3
Q9PN58
Q9PN59
Q9RC88
Q9RI02
Q9RML6
Q9RNP3
Q9RQV9
Q9RX20
Q9RYX0
Q9UTQ1
Q9VAN0
Q9X4H1
Q9Y617
Q9ZJ28
Q9ZJ29
Q9ZPY1

> <Last Modified>
21 Jan 2016

$$$$

  Mrv0541 05221414172D          

 26 27  0  0  0  0            999 V2000
   11.3400   -9.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915   -8.3815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9323   -7.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611   -8.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5138   -9.1616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5883   -7.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3018   -7.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8715   -7.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2984   -6.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186   -7.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284   -9.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5816   -5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5782   -5.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2503   -7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -7.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179   -7.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399   -8.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -8.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -7.5940    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -7.1912    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8301   -7.5771    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -6.7980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6149   -6.7781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3053   -8.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5400   -8.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 15  1  1  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 22 17  1  0  0  0  0
 17 20  1  0  0  0  0
 22 18  2  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  6  0  0  0
M  CHG  3  21  -1  23  -1  24  -1
M  END
> <ChEBI ID>
CHEBI:58593

> <ChEBI Name>
dCDP(3-)

> <Star>
3

> <Definition>
An organophosphate oxoanion resulting from the removal of three protons from the diphosphate group of 2'-deoxycytidine 5'-diphosphate.

> <InChIKey>
FTDHDKPUHBLBTL-SHYZEUOFSA-K

> <InChI>
InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1

> <SMILES>
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1

> <Formulae>
C9H12N3O10P2

> <Charge>
-3

> <Mass>
384.15480

> <IUPAC Names>
2'-deoxycytosine 5'-diphosphate

> <Synonyms>
dCDP

> <Beilstein Registry Numbers>
11523255

> <BioModels Database Links>
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.17.4.1
EC 2.7.4.14
EC 2.7.4.25
EC 2.7.4.6

> <PubChem Database Links>
92741497

> <Rhea Database Links>
RHEA:25094
RHEA:27678
RHEA:28038

> <UniProt Database Links>
A0AK51
A0B9U5
A0K5M2
A0KJ92
A0KWN8
A0L407
A0LK48
A0QH60
A0RBV2
A1A9I7
A1JMI5
A1KJC9
A1KUC8
A1QYS8
A1RJF9
A1RRJ5
A1S6D4
A1UU99
A1V6M2
A1VEW5
A2BTH1
A2C536
A2CBX2
A2RF85
A2RJ85
A2S4R9
A2SPM8
A3CNZ0
A3CT23
A3D4A7
A3DND3
A3M504
A3MHN9
A3MV67
A3NC31
A3NXX0
A3PF80
A3QEC1
A4FYK1
A4IQA8
A4J3N3
A4JCH5
A4SLS4
A4SW55
A4TN17
A4VLZ2
A4VVU8
A4W254
A4W8S9
A4WKL0
A4XKN9
A4Y731
A4YJJ2
A5D1V4
A5EWQ0
A5FG91
A5FUH7
A5GIY5
A5GVR3
A5I2T0
A5IME2
A5IT05
A5IZG6
A5U371
A5UL61
A5VJK2
A5VMX5
A6H0A6
A6L1P6
A6LIB2
A6LNG5
A6QH26
A6T702
A6TRG1
A6U1U6
A6UF45
A6USC1
A6UW32
A6V2R2
A6VJT1
A6VPL0
A6VZ89
A6WNM9
A7FJW8
A7FUL8
A7GE53
A7GN34
A7HME6
A7I5R5
A7IEB7
A7MUP2
A7NHN1
A7X2I6
A7Z640
A7ZJZ9
A7ZYL3
A8AAI6
A8AIH4
A8AX10
A8EYM7
A8F7R9
A8FEM5
A8FVN5
A8G795
A8GCH2
A8GNZ6
A8GSH6
A8GX62
A8H4A5
A8IKN6
A8LSF1
A8MFE4
A8Z457
A9A698
A9ADV5
A9B5Y6
A9ILM1
A9L2X6
A9M6N1
A9MHX2
A9N7V4
A9NGK9
A9R7I3
A9VMA5
B0B825
B0BC90
B0BXZ0
B0C6S1
B0CI46
B0KTY0
B0R685
B0RSA3
B0T271
B0TT44
B0U3S8
B0UC53
B0VD21
B0VN00
B1AIY1
B1HT93
B1ID16
B1IM76
B1IW21
B1J5H0
B1JRD8
B1JXS0
B1KF48
B1KSB1
B1LBI1
B1LJV3
B1MYB3
B1VAZ2
B1W221
B1X850
B1XVQ2
B1YAJ8
B1YI33
B1YV34
B2FNP4
B2G716
B2GC33
B2HZE4
B2I6X2
B2IKW6
B2IRB6
B2JF05
B2KA24
B2RIH0
B2RZJ4
B2S7T1
B2SLH6
B2T629
B2TUH1
B2U887
B2VC78
B3Q5Z9
B3QSU1
B3R0E5
B3R370
B4EB41
B4ET26
B4SCU3
B4SSV1
B4T144
B4TD40
B4TRU1
B4U2J8
B4U600
B5BBP7
B5E6P3
B5E9T0
B5F163
B5FG59
B5FQ53
B5QZB4
B5R8J7
B5RLK3
B5RQV4
B5XKT7
B5XY86
B5YH69
B5YT44
B5ZBF2
B6EIX9
B6I8Y2
B6JCN5
B7GHN1
B7H3L0
B7HHQ0
B7HL06
B7I530
B7IE32
B7IP75
B7J161
B7JGY2
B7LDA2
B7LN72
B7M839
B7MHL9
B7MS25
B7NAQ9
B7NM64
B7UMZ6
B7VAL6
B7VH34
B7XIW9
B8CMH3
B8D5U4
B8DBY7
B8EA96
B8EN73
B8G2Q5
B8GA54
B8GKF9
B8H6A7
B8ZM16
B8ZRI2
B9DNU7
B9DU39
B9E6L7
B9IVL9
B9K8E3
B9KU94
B9LPV4
B9MRX1
C0M8S8
C0PXU6
C0RG91
C1ANY5
C1ASX3
C1C8J2
C1CFI5
C1CLU8
C1CSM2
C1CZK3
C1DRR3
C1EMZ4
C1FNU7
C1KWN9
C3K6J9
C3L9G1
C3MQ86
C3MVX8
C3N5V4
C3NEH0
C3NH82
C3P584
C3PNP6
C4K1D2
C4KHI3
C4L6M0
C4V9G9
C4ZQ36
C5BBS1
C5D3G6
C6A187
C6BVN3
C6DF66
C6E2B2
O04905
O05386
O05982
O17622
O24464
O26138
O28379
O51154
O51759
O58988
O59771
O59845
O67907
O83362
O84458
P0A6I0
P0A6I1
P0A6I2
P0DA38
P0DA39
P15700
P20425
P30085
P36010
P38493
P43892
P43893
P47572
P57064
P57065
P57875
P59580
P63804
P63805
P63806
P63807
P75308
P9WPA8
P9WPA9
Q02CZ9
Q02PW9
Q02XH5
Q03F87
Q03KI8
Q03WN2
Q043U2
Q04JF3
Q04U41
Q04ZI4
Q07UH9
Q081U5
Q0AIZ4
Q0BH92
Q0BQI0
Q0HIX0
Q0HV12
Q0ICW2
Q0KDH7
Q0SI81
Q0SM32
Q0SP35
Q0STT4
Q0SX05
Q0TJE3
Q0TRF4
Q0W1W1
Q110U9
Q11YY6
Q12NE0
Q12ZS5
Q13EQ8
Q13VC3
Q187C4
Q18GM4
Q1BY27
Q1CA72
Q1CGG6
Q1ID99
Q1IW70
Q1J7B9
Q1JCH3
Q1JHJ8
Q1JMF1
Q1LQG9
Q1MPW3
Q1QRT2
Q1RDU8
Q1RJH0
Q1WTS4
Q20230
Q21CB3
Q21IS9
Q24V96
Q253D3
Q28H12
Q29561
Q2FTU1
Q2J2F8
Q2JJ30
Q2JRH9
Q2KIW9
Q2NFY4
Q2NIZ4
Q2NUA8
Q2P3S3
Q2RXP6
Q2S1M6
Q2SRR6
Q2SY25
Q2VZA9
Q2YPN5
Q2YY79
Q311Z5
Q318F2
Q31P38
Q31YU0
Q32E30
Q32KY6
Q39IG0
Q3A3D2
Q3AAT8
Q3AMJ0
Q3AUV1
Q3BSN5
Q3IMV8
Q3JEN4
Q3K0C7
Q3K8U4
Q3KLP6
Q3MEJ8
Q3SW65
Q3U5Q7
Q3Z3L1
Q46GC2
Q46IM3
Q46Y52
Q482G4
Q48FN1
Q48U95
Q49885
Q49XT1
Q4A6Q8
Q4A8U3
Q4AAR2
Q4K8N2
Q4KM73
Q4L6I2
Q4ULF2
Q4UVD7
Q4ZQ97
Q55074
Q57FY7
Q57R21
Q58071
Q5E3Z1
Q5EBM0
Q5F904
Q5H0T8
Q5HFU6
Q5HP68
Q5JJE3
Q5KXS4
Q5L6U2
Q5L9K4
Q5LZL6
Q5M469
Q5N530
Q5PGG7
Q5SL35
Q5UQL3
Q5UXH0
Q5WGU8
Q5XCU3
Q5YY83
Q5ZKE7
Q601X7
Q608S6
Q62M26
Q63DN5
Q63S05
Q64PU2
Q65I08
Q65SH6
Q65ZV5
Q662N3
Q66CI7
Q67NU0
Q68WL3
Q6A8F7
Q6AGF7
Q6D402
Q6F1R8
Q6F9Y6
Q6G0X4
Q6G546
Q6G986
Q6GGT4
Q6HL58
Q6LPE2
Q6LZK1
Q6MEF6
Q6MP09
Q6MTJ7
Q6NDP2
Q6NHE2
Q6NMK6
Q6YQY4
Q71Y76
Q72DA1
Q72LH0
Q740D7
Q749Y7
Q74JL8
Q7MLX7
Q7MWK7
Q7N6D4
Q7NBV1
Q7NJM6
Q7NTK7
Q7U4P0
Q7UEW6
Q7UZR6
Q7V583
Q7V9S8
Q7VLS0
Q7VR42
Q7VZG1
Q7W603
Q7ZWE9
Q7ZX23
Q81FS2
Q81SX6
Q824H2
Q828Y9
Q82TD5
Q834T6
Q83E10
Q83LP1
Q87BJ6
Q87N44
Q885T2
Q88M04
Q88VZ4
Q895G1
Q89WF1
Q8A626
Q8CSH5
Q8CXF5
Q8D8J1
Q8DG73
Q8DNY9
Q8DV23
Q8DYT8
Q8E4E6
Q8EEH9
Q8F6P4
Q8FTK6
Q8G3C3
Q8KFN6
Q8NQK7
Q8P1H8
Q8P8P4
Q8PK76
Q8PV21
Q8RA78
Q8RII8
Q8SS83
Q8TRR6
Q8TZB3
Q8U2L4
Q8U8I9
Q8VY84
Q8XLF7
Q8Y0Y5
Q8Y5W6
Q8YEG2
Q8YSZ3
Q8Z803
Q8ZGB3
Q8ZQC4
Q8ZTJ1
Q91VC0
Q92A69
Q92HM3
Q92SV4
Q975K7
Q97BV0
Q97I08
Q97PK6
Q98CC2
Q98RC0
Q9A0F0
Q9A2H3
Q9CEY1
Q9DBP5
Q9EWW6
Q9H773
Q9HIT3
Q9HPA5
Q9HZ70
Q9KQT2
Q9PAQ6
Q9PJU0
Q9PQE9
Q9QY93
Q9RC80
Q9RND6
Q9RRE9
Q9RY71
Q9UX81
Q9UZJ6
Q9X1F6
Q9X4E0
Q9YDD5
Q9Z7Y5
Q9ZD27

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:28

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.2500    1.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    1.5356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    0.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    1.1231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1  2  1  0  0  0  0 
  8  6  1  0  0  0  0 
  6  4  1  0  0  0  0 
  4  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  4  5  1  6  0  0  0 
  6  7  1  6  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 11  2  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  CHG  1   3   1
M  CHG  1  12  -1
M  CHG  1  14  -1
M  END
> <ChEBI ID>
CHEBI:58681

> <ChEBI Name>
5-phospho-beta-D-ribosylaminium(1-)

> <Star>
3

> <Definition>
Conjugate base of 5-phospho-<stereo>beta</stereo>-<stereo>D</stereo>-ribosylamine.

> <InChI>
InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1

> <InChIKey>
SKCBPEVYGOQGJN-TXICZTDVSA-M

> <SMILES>
[NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O

> <Formulae>
C5H11NO7P

> <Charge>
-1

> <Mass>
228.11710

> <IUPAC Names>
5-O-phosphonato-beta-D-ribofuranosylaminium

> <Synonyms>
5-phospho-beta-D-ribosylamine

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 2.4.2.14

> <PubChem Database Links>
92741565

> <Rhea Database Links>
RHEA:14905

> <UniProt Database Links>
O26742
O29388
O57979
P00497
P04046
P0AG16
P0AG17
P28173
P35433
P35853
P41390
P43854
P52418
P52419
P65830
P65831
P77935
P99164
P9WHQ6
P9WHQ7
Q06203
Q12698
Q27601
Q50028
Q51342
Q55038
Q55621
Q57657
Q5HH14
Q5HQA0
Q6GAE3
Q6GI14
Q86A85
Q8CT30
Q8NX91
Q9L6B8
Q9SI61
Q9STG9
Q9T0J5
Q9V253

> <Last Modified>
21 Jan 2016

$$$$

  CDK    2/12/10,15:28

 10  9  0  0  0  0  0  0  0  0999 V2000
   12.8842   -7.6627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -7.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7142   -7.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8766   -8.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8766   -6.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454   -7.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454   -6.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328   -7.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6291   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
M  CHG  1   3  -1
M  CHG  1   4  -1
M  CHG  1   9  -1
M  END
> <ChEBI ID>
CHEBI:58702

> <ChEBI Name>
phosphonatoenolpyruvate

> <Star>
3

> <Definition>
An organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of phospho<ital>enol</ital>pyruvic acid.

> <InChIKey>
DTBNBXWJWCWCIK-UHFFFAOYSA-K

> <SMILES>
[O-]C(=O)C(=C)OP([O-])([O-])=O

> <InChI>
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3

> <Formulae>
C3H2O6P

> <Charge>
-3

> <Mass>
165.01810

> <IUPAC Names>
2-(phosphonoatooxy)prop-2-enoate

> <Synonyms>
phosphoenolpyruvate
phosphonatoenolpyruvate(3-)

> <Beilstein Registry Numbers>
3951723

> <CAS Registry Numbers>
67533-07-7

> <Gmelin Registry Numbers>
486447

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 2.5.1.101
EC 2.5.1.19
EC 2.5.1.54
EC 2.5.1.55
EC 2.5.1.56
EC 2.5.1.57
EC 2.5.1.7
EC 2.5.1.95
EC 2.5.1.97
EC 2.7.1.121
EC 2.7.1.40
EC 2.7.3.9
EC 2.7.9.1
EC 2.7.9.2
EC 3.1.3.60
EC 4.1.1.31
EC 4.1.1.32
EC 4.1.1.38
EC 4.1.1.49
EC 4.2.1.11
EC 4.4.1.19
EC 5.4.2.9

> <PubChem Database Links>
92741584

> <Rhea Database Links>
RHEA:10164
RHEA:10388
RHEA:10756
RHEA:11364
RHEA:13421
RHEA:14053
RHEA:14717
RHEA:17013
RHEA:18157
RHEA:18381
RHEA:18617
RHEA:18681
RHEA:19273
RHEA:19997
RHEA:21256
RHEA:22356
RHEA:22784
RHEA:23072
RHEA:23880
RHEA:28370
RHEA:30295
RHEA:30727
RHEA:30791
RHEA:31503
RHEA:31631
RHEA:33095
RHEA:33303
RHEA:34507
RHEA:34943
RHEA:35551
RHEA:43688
RHEA:49200

> <UniProt Database Links>
A0AFU8
A0AIY7
A0AK35
A0AK39
A0AK40
A0ALD9
A0ALG7
A0B5I7
A0B6K7
A0B7E8
A0B7Z0
A0B8V5
A0B999
A0JSP6
A0JU21
A0JX82
A0JX84
A0K2D5
A0K3S0
A0K5M1
A0K6T5
A0K8C7
A0K8N1
A0K8N2
A0KAL7
A0KEX8
A0KFU8
A0KGH3
A0KKS7
A0KLP9
A0KN28
A0KN29
A0KNI3
A0KQ23
A0KR69
A0KRH2
A0KSI2
A0KT03
A0KT94
A0KU82
A0KV84
A0KVZ9
A0KWN7
A0L242
A0L243
A0L3K8
A0L408
A0L6Y9
A0L7X4
A0L7X8
A0LDR1
A0LE92
A0LEC9
A0LJ00
A0LK05
A0LLU6
A0LLU7
A0LLU8
A0LS98
A0LUH0
A0LUH1
A0LW71
A0LXJ9
A0M1V5
A0M568
A0MH68
A0PMX1
A0PPH0
A0PPH1
A0PPN8
A0PRD3
A0PW55
A0PYE7
A0PYP4
A0PZD5
A0Q388
A0Q4Z0
A0Q5E2
A0Q5J1
A0Q5J9
A0Q706
A0Q707
A0QBX4
A0QHY0
A0QI58
A0QI60
A0QI61
A0QP32
A0QWQ9
A0QWX4
A0R033
A0R3B8
A0RAP3
A0RBX0
A0RBX1
A0RFD1
A0RFD4
A0RIV1
A0RJZ8
A0RKS3
A0RMH2
A0RP96
A0RPC8
A0RQC5
A0RRM6
A1A143
A1A1A2
A1A860
A1A9I5
A1AAE2
A1ABM9
A1ABN0
A1ABP0
A1ADH8
A1AEW7
A1AG91
A1AGH3
A1AGR6
A1AGS9
A1AID4
A1ANP7
A1APG0
A1APJ8
A1AQL5
A1AQL6
A1ARJ6
A1ARJ7
A1AV24
A1AW10
A1AW20
A1AW83
A1AW87
A1AWP4
A1AWR5
A1B1J4
A1B3F9
A1B474
A1B5V3
A1B5Z2
A1B9D2
A1BA52
A1BD13
A1BDZ5
A1BED6
A1BEN1
A1BER1
A1BHE5
A1BIP2
A1CP85
A1D244
A1JI20
A1JJR4
A1JK48
A1JNV2
A1JPI0
A1JRA1
A1JRK0
A1JRS8
A1JRY4
A1JSD4
A1JSE7
A1K2R3
A1K3B9
A1K454
A1K498
A1K7F6
A1K7F7
A1K7I0
A1KBQ4
A1KF31
A1KHG1
A1KLN4
A1KLN6
A1KLN7
A1KS84
A1KSM7
A1KSZ9
A1KUB4
A1KUB6
A1KUN6
A1KUQ1
A1KV89
A1KVS6
A1KWE0
A1KWN7
A1QQ97
A1R2V3
A1R317
A1R485
A1R703
A1R705
A1RDZ0
A1RFJ9
A1RHF3
A1RIA0
A1RIV6
A1RJF8
A1RND3
A1RNL3
A1RPC2
A1RPQ6
A1RPQ7
A1RR50
A1RVD1
A1RVD2
A1RVE1
A1RZN3
A1S1K8
A1S1X0
A1S4D7
A1S6D3
A1S7C2
A1S7K8
A1S8Q7
A1SA71
A1SB13
A1SB14
A1SF66
A1SJD2
A1SR30
A1SRB6
A1SRB7
A1SRH8
A1SSQ7
A1STP2
A1STZ0
A1SV93
A1SYM0
A1SZA3
A1T1K1
A1T5Z3
A1T8F3
A1T8F5
A1TEE4
A1TKF1
A1TKW2
A1TKY2
A1TLS5
A1TLS9
A1TLY4
A1TRH4
A1TVV5
A1TWN6
A1TZ47
A1TZ48
A1U0Y3
A1U1U7
A1U2U4
A1U459
A1U695
A1U754
A1U995
A1UCN4
A1UFI9
A1UL09
A1UQU2
A1UQX3
A1URW3
A1US93
A1US94
A1UU72
A1UZM8
A1V3K9
A1V552
A1V5K2
A1V5K3
A1V5U2
A1V8D7
A1V9N9
A1VDL1
A1VF90
A1VGV5
A1VK35
A1VLH1
A1VLH2
A1VPX9
A1VQW9
A1VTW0
A1VXF1
A1VYA4
A1VZK1
A1VZM9
A1VZR5
A1VZZ6
A1W1N6
A1W1S4
A1W4R1
A1W4R2
A1W6C8
A1W6H4
A1W9U6
A1WBZ2
A1WCQ6
A1WFH8
A1WGR0
A1WJJ2
A1WJY8
A1WL18
A1WL86
A1WL88
A1WR98
A1WTK1
A1WUI9
A1WVW8
A1WWZ2
A1WY16
A1WYW6
A1WZA9
A1WZB0
A1WZI8
A2BP03
A2BP22
A2BPL5
A2BQ94
A2BQG2
A2BSM1
A2BTF4
A2BTT7
A2BUI5
A2BUK4
A2BV47
A2BVS6
A2BW03
A2BY07
A2BYV8
A2BZ92
A2C038
A2C058
A2C0J2
A2C1E0
A2C466
A2C650
A2C9Z1
A2CAX1
A2CCA2
A2CDE2
A2RD27
A2RDH0
A2RE13
A2RE14
A2RF78
A2RF79
A2RFE3
A2RFQ7
A2RFS6
A2RIT6
A2RIX1
A2RJD1
A2RMH2
A2RMH5
A2RMH6
A2S381
A2S6C4
A2S718
A2SAH4
A2SAU6
A2SAU7
A2SB89
A2SC97
A2SFP8
A2SFZ3
A2SJR1
A2SJR2
A2SKR5
A2SSV1
A2SU05
A3CMA7
A3CNV3
A3CNV6
A3CNV7
A3CNV8
A3CNV9
A3CP10
A3CP33
A3CPV3
A3CV25
A3CV28
A3CYL3
A3CZT7
A3D0G8
A3D4A6
A3D5G9
A3D676
A3D795
A3D8R8
A3DA14
A3DA15
A3DAB2
A3DBQ5
A3DDD8
A3DDJ2
A3DJE3
A3DK03
A3LSZ2
A3M5C7
A3M5Y1
A3M5Y2
A3M692
A3M6P6
A3M840
A3M9B2
A3M9I8
A3MA94
A3MJ92
A3MKS6
A3ML77
A3ML78
A3MLK7
A3MPY1
A3MQC3
A3MUI8
A3MUK4
A3MVZ5
A3MYR5
A3MYR6
A3MZ57
A3N063
A3N0B0
A3N0G0
A3N1B9
A3N1E3
A3N1T6
A3N3F8
A3N5K9
A3N6Z8
A3N8Q9
A3NAT0
A3NB82
A3NED2
A3NRA5
A3NUG3
A3NWL4
A3NX13
A3P066
A3PAS6
A3PAU4
A3PBA5
A3PBY7
A3PC83
A3PED3
A3PF64
A3PFJ4
A3PFR1
A3PGG3
A3PIV3
A3PJS2
A3PM22
A3PNT1
A3PP56
A3PPV7
A3PSV1
A3PWC1
A3PZ50
A3Q5F7
A3Q9C4
A3Q9D7
A3Q9D8
A3QC77
A3QD67
A3QEC0
A3QFN4
A3QH22
A3QI66
A3QID1
A3QJ41
A4F804
A4FBE6
A4FBE7
A4FBE8
A4FBE9
A4FNI0
A4FQV7
A4FWC6
A4FWK1
A4FWX2
A4FZA6
A4FZL8
A4G4F3
A4G4T7
A4G737
A4G861
A4G8N3
A4G8P1
A4G9J3
A4IPN9
A4IPP2
A4IQ78
A4IQ88
A4IQ89
A4IRZ2
A4ISP4
A4ISS3
A4IYI9
A4IYJ0
A4IYS7
A4IZE9
A4J3A0
A4J3A1
A4J3A3
A4J3D2
A4J3N2
A4JAT5
A4JCH4
A4JDS6
A4JF59
A4JFY5
A4JFY6
A4JGV5
A4JHY7
A4QB64
A4QB65
A4QC99
A4QCV0
A4QEJ6
A4QEJ8
A4QHQ4
A4RD09
A4SD12
A4SDK2
A4SFG7
A4SFH8
A4SFK6
A4SG14
A4SGL6
A4SHW5
A4SIM0
A4SJM5
A4SK24
A4SK25
A4SM13
A4SM83
A4SNV2
A4SRC1
A4ST49
A4SV13
A4SVB8
A4SXE9
A4SXH9
A4T3S1
A4T6L5
A4TBX8
A4TFB8
A4TGS8
A4TGU1
A4TGU2
A4TH28
A4THC4
A4THI5
A4TIN3
A4TJN3
A4TM78
A4TN18
A4TPJ4
A4TPY1
A4TRH7
A4VFI4
A4VH14
A4VIE0
A4VJU0
A4VL58
A4VM84
A4VN44
A4VPK2
A4VTQ4
A4VTX6
A4VVS8
A4VVS9
A4VVT9
A4VVU0
A4VZZ0
A4W069
A4W070
A4W235
A4W236
A4W246
A4W247
A4W2T1
A4W763
A4W8S8
A4W9P3
A4WBC2
A4WCW2
A4WDW7
A4WF02
A4WF69
A4WF90
A4WFH7
A4WFH8
A4WFJ1
A4WG55
A4WJM7
A4WMP8
A4WQ33
A4WR18
A4WSQ8
A4WVP0
A4WVZ4
A4WWC0
A4X388
A4X3B7
A4X607
A4X608
A4X610
A4XID4
A4XIQ4
A4XKJ4
A4XKV0
A4XLN1
A4XLN3
A4XMY4
A4XNB9
A4XP75
A4XPQ2
A4XQ67
A4XQN4
A4XTH9
A4XU29
A4XWS1
A4XWS2
A4XXP6
A4Y1D5
A4Y3C4
A4Y3K6
A4Y732
A4Y7N2
A4Y889
A4Y943
A4YAS7
A4YBE7
A4YBT0
A4YBT1
A4YES9
A4YHC1
A4YHV8
A4YHW1
A4YJJ3
A4YL90
A4YQ28
A4YVC0
A4YVC7
A5CER5
A5CRZ1
A5CTA8
A5CVG7
A5CW13
A5CWH5
A5CWI9
A5CWY3
A5CX05
A5CX62
A5CX71
A5D1R9
A5D337
A5D372
A5D373
A5D374
A5E8B1
A5EEP1
A5EJC6
A5EK13
A5EK16
A5EST5
A5ETC5
A5EVB6
A5EW23
A5EW24
A5EWS0
A5EXS0
A5EXT0
A5EYD6
A5F0Z4
A5F3S6
A5F4C3
A5F4Q4
A5F523
A5F5B4
A5F5I3
A5F692
A5F6F4
A5F7G5
A5FB38
A5FK68
A5FN12
A5FNY2
A5FRM5
A5FRZ3
A5FRZ4
A5FRZ5
A5FRZ6
A5FRZ7
A5FS06
A5FUH8
A5FUW3
A5FY49
A5FYN4
A5G270
A5G5T2
A5G8T5
A5GBF9
A5GE08
A5GEW5
A5GF03
A5GF05
A5GF08
A5GI92
A5GIL9
A5GIW5
A5GJ60
A5GKJ3
A5GPE0
A5GQN5
A5GR50
A5GT44
A5GW34
A5H2P4
A5H2Q8
A5I322
A5I323
A5I4X1
A5IB80
A5IBR1
A5IC23
A5IDM2
A5IEA1
A5IFX9
A5IFY0
A5IHD0
A5IHY1
A5IIQ6
A5IK69
A5IK72
A5IK73
A5IKW2
A5IP58
A5IQW4
A5IQY0
A5IR07
A5ISI2
A5ISZ4
A5ISZ5
A5ISZ6
A5IT66
A5ITC3
A5ITV7
A5IVW5
A5IYA8
A5N2N5
A5N6A8
A5N6A9
A5N6W8
A5N8A0
A5TYT6
A5U166
A5U5N6
A5U5N8
A5U5N9
A5U7Q1
A5UAU8
A5UAU9
A5UAV8
A5UCE8
A5UCH8
A5UCN0
A5UD24
A5UDA0
A5UDD6
A5UDR5
A5UE78
A5UEF6
A5UFZ9
A5UG09
A5UG10
A5UHE8
A5UHW1
A5UI73
A5UIB2
A5UIK7
A5UIY9
A5UJ35
A5UJQ8
A5UJV0
A5ULG2
A5UMF6
A5UNA1
A5UUN7
A5UYA1
A5UZF9
A5V1W0
A5V3E8
A5V4L0
A5VFP1
A5VIG4
A5VKE8
A5VNK4
A5VP02
A5VQQ7
A5VQQ8
A5VSZ3
A5VT27
A5VX32
A5VZ54
A5W6M3
A5W794
A5W881
A5WAB1
A5WAB2
A5WCG4
A5WCR5
A5WDY8
A5WG13
A6GXP5
A6GZ69
A6GZJ6
A6L011
A6L3D0
A6L3M9
A6LDP9
A6LEZ7
A6LFQ4
A6LFQ8
A6LJF0
A6LR09
A6LTA6
A6M249
A6M250
A6M251
A6M254
A6M255
A6Q102
A6Q1H1
A6Q235
A6Q2R6
A6Q3K8
A6Q3Y3
A6Q5K4
A6Q7Q0
A6Q908
A6Q936
A6Q9I6
A6QCJ1
A6QDH3
A6QF68
A6QF85
A6QFB2
A6QGJ8
A6QH15
A6QH16
A6QH17
A6QH82
A6QHD8
A6QHX1
A6QK27
A6R8Q8
A6SVC5
A6SXG3
A6SZN5
A6T017
A6T1G3
A6T2A5
A6T2B3
A6T383
A6T4L2
A6T701
A6TAG8
A6TAN5
A6TC15
A6TD53
A6TEK8
A6TF13
A6TL04
A6TL06
A6TL07
A6TM69
A6TU30
A6TVI5
A6TXX3
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Q9ZKF7
Q9ZLH1
Q9ZLI6
Q9ZM37
Q9ZMF2
Q9ZMS3
Q9ZMS6
Q9ZMV4
Q9ZN55
Q9ZNH4
Q9ZW34
U3KRF2

> <Last Modified>
01 Mar 2016

$$$$

  CDK    2/12/10,15:28

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  1  0  0  0 
  2  1  1  0  0  0  0 
  2 10  1  6  0  0  0 
  3  8  1  0  0  0  0 
  4  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4 12  1  6  0  0  0 
  5  2  1  0  0  0  0 
  5  7  1  1  0  0  0 
  6  5  1  0  0  0  0 
  6  3  1  0  0  0  0 
 11  7  1  0  0  0  0 
M  CHG  1  12   1
M  END
> <ChEBI ID>
CHEBI:58723

> <ChEBI Name>
2-ammonio-2-deoxy-D-glucopyranose

> <Star>
3

> <Definition>
An ammonium ion that is the conjugate acid of 2-amino-2-deoxy-<stereo>D</stereo>-glucopyranose.

> <SMILES>
[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1

> <InChIKey>
MSWZFWKMSRAUBD-IVMDWMLBSA-O

> <Formulae>
C6H14NO5

> <Charge>
+1

> <Mass>
180.17910

> <IUPAC Names>
2-azaniumyl-2-deoxy-D-glucopyranose

> <Synonyms>
D-glucosamine

> <IntEnz Database Links>
EC 2.3.1.3
EC 2.7.1.8
EC 3.10.1.1
EC 3.5.1.33

> <PubChem Database Links>
92741604

> <Rhea Database Links>
RHEA:10948
RHEA:17881
RHEA:20593
RHEA:21332
RHEA:35087
RHEA:37359

> <UniProt Database Links>
A2P2R3
A6ZME2
B3LLX6
C0LRA7
C7GL41
C7IZ16
C8ZET7
E0U070
O07921
O13738
O19908
O26060
O26273
O57981
O66648
O68280
O68956
O83833
O84823
O86781
O93806
O94808
P08633
P0A589
P0CI73
P0DB32
P0DB33
P14742
P17169
P25195
P33665
P33673
P40831
P43577
P44708
P47856
P48846
P51688
P53704
P57138
P57963
P59362
P59499
P64227
P64228
P72720
P82808
P86799
P86800
P86922
P94323
P9WN48
P9WN49
Q02988
Q06210
Q08DQ2
Q09740
Q17427
Q4J6D9
Q4KMC4
Q4R1C4
Q4TTV7
Q52846
Q54WR8
Q56206
Q56213
Q56275
Q56F26
Q577Y1
Q58815
Q5E279
Q5F584
Q5FUY5
Q5HE49
Q5HM69
Q5JH71
Q5L3P0
Q5L589
Q5NHQ9
Q5NRH4
Q5PKV9
Q5QZH5
Q5RAL9
Q5U9F2
Q5UPZ9
Q5WLG7
Q5WSX8
Q5X153
Q5XBV6
Q5ZRP4
Q65P46
Q663R1
Q67T12
Q6AD32
Q6CYJ9
Q6F6U8
Q6FZH6
Q6G322
Q6G7F8
Q6GES3
Q6HPL2
Q6L047
Q6LLH3
Q6LWM9
Q6NG33
Q722H1
Q72HF4
Q72V57
Q73F49
Q73S23
Q74GH6
Q7M537
Q7MP62
Q7NA97
Q7NIG8
Q7T6X6
Q7VKK4
Q7VRZ3
Q7W334
Q7WE36
Q81J01
Q81VN5
Q821Z7
Q82NR8
Q83FU2
Q83IA1
Q83IY4
Q87F28
Q87SR3
Q87TT8
Q88BX8
Q88YE7
Q890U2
Q8AAB1
Q8CRL1
Q8CX33
Q8CY30
Q8D3J0
Q8DEF3
Q8DJI6
Q8DRA8
Q8DTY0
Q8DZZ7
Q8E5P8
Q8ETM5
Q8EZQ1
Q8FBT4
Q8FNH2
Q8KA75
Q8KG38
Q8L164
Q8MUG0
Q8NND3
Q8NVE6
Q8P0S7
Q8PCY1
Q8PGH9
Q8Q038
Q8R841
Q8RG65
Q8SRI2
Q8TLL3
Q8TZ14
Q8U4D1
Q8UEH1
Q8XEG2
Q8XHZ7
Q8Y303
Q8Y915
Q8YC47
Q8Z2Q2
Q8Z9S8
Q8ZKX1
Q8ZTZ0
Q92DS8
Q92PS4
Q92ZK3
Q96EK6
Q97MN6
Q97SQ9
Q98LX5
Q99ZD3
Q9ABV2
Q9CGT6
Q9HHB6
Q9HT00
Q9HT25
Q9JK38
Q9JWN9
Q9K1P9
Q9KG45
Q9KUA9
Q9KUM8
Q9LFU9
Q9PH05
Q9PLA4
Q9PMT4
Q9V249
Q9V2Z6
Q9VAI0
Q9WXZ5
Q9YCQ6
Q9Z2Z9
Q9Z6U0
Q9ZJ94

> <Last Modified>
25 Aug 2014

$$$$

  Marvin  07291009082D          

 14 14  0  0  1  0            999 V2000
    5.3313   -9.8547    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326  -10.2674    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6182   -9.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182   -9.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9036  -10.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9037  -11.0923    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1892   -9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748  -10.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747  -11.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458  -10.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602  -11.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458  -11.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313  -11.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
  1 11  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <ChEBI ID>
CHEBI:59898

> <ChEBI Name>
3-iodo-L-tyrosine zwitterion

> <Star>
3

> <Definition>
Zwitterionic form of 3-iodo-<stereo>L</stereo>-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3.

> <SMILES>
[NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O

> <InChIKey>
UQTZMGFTRHFAAM-ZETCQYMHSA-N

> <InChI>
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

> <Formulae>
C9H10INO3

> <Charge>
0

> <Mass>
307.08510

> <IUPAC Names>
(2S)-2-azaniumyl-3-(4-hydroxy-3- iodophenyl)propanoate

> <Synonyms>
3-iodo-L-tyrosine

> <IntEnz Database Links>
EC 1.21.1.1

> <PubChem Database Links>
99319702

> <Rhea Database Links>
RHEA:27453
RHEA:27457

> <UniProt Database Links>
Q5BK17
Q5REW1
Q6PHW0
Q6TA49
Q9DCX8

> <Last Modified>
09 Aug 2010

$$$$

  Marvin  08111016422D          

 24 26  0  0  0  0            999 V2000
   -0.6312    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    0.5897    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2250    1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    1.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9620    1.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6765    2.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    1.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    4.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9425    0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5050    0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  3  6  1  0  0  0  0
  7 21  1  0  0  0  0
 21  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 23  1  0  0  0  0
 23  3  1  0  0  0  0
 21  4  1  1  0  0  0
 23  4  1  1  0  0  0
  4  5  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  1  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 19 15  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  1  1  0  0  0
M  CHG  1   4   1
M  END
> <ChEBI ID>
CHEBI:60056

> <ChEBI Name>
cocaine(1+)

> <Star>
3

> <Definition>
The conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3.

> <InChI>
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C

> <InChIKey>
ZPUCINDJVBIVPJ-LJISPDSOSA-O

> <Formulae>
C17H22NO4

> <Charge>
+1

> <Mass>
304.36090

> <IUPAC Names>
(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane

> <Synonyms>
cocaine
cocaine cation

> <Gmelin Registry Numbers>
2542129
341636

> <IntEnz Database Links>
EC 3.1.1.84

> <PubChem Database Links>
99319682

> <Rhea Database Links>
RHEA:27506

> <UniProt Database Links>
A7MBE0
E7C196
O00748
O08966
O15245
O35260
O35899
O55192
O77504
P08413
P11730
P15791
P23141
P23975
P23977
P23978
P27922
P30531
P31645
P31648
P31652
P48057
P49192
P51046
P51047
P51049
P51905
P56388
P81900
Q00566
Q01959
Q03614
Q16568
Q29J90
Q60857
Q61327
Q62833
Q63089
Q68RJ9
Q7TSZ8
Q863T6
Q8BFU8
Q8K4V4
Q90456
Q9BDP9
Q9ERQ6
Q9GJT6
Q9L9D7
Q9MYX0
Q9R080
Q9R1Q2
Q9UKZ4
Q9W534
Q9WTS4
Q9XT49

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  02031111202D          

 10 10  0  0  0  0            999 V2000
   -0.5525    0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1620    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    0.4420    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.8545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  9  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  1  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <ChEBI ID>
CHEBI:61185

> <ChEBI Name>
L-pipecolic acid zwitterion

> <Star>
3

> <Definition>
The zwitterion of <stereo>L</stereo>-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3.

> <SMILES>
[H][C@]1(CCCC[NH2+]1)C([O-])=O

> <InChI>
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1

> <InChIKey>
HXEACLLIILLPRG-YFKPBYRVSA-N

> <Formulae>
C6H11NO2

> <Charge>
0

> <Mass>
129.15700

> <IUPAC Names>
(2S)-piperidinium-2-carboxylate

> <Synonyms>
(S)-2-carboxypiperidinium betaine
L-pipecolate

> <IntEnz Database Links>
EC 1.5.1.1
EC 1.5.1.21
EC 1.5.3.7
EC 1.5.99.3
EC 4.3.1.28

> <PubChem Database Links>
111978290

> <Rhea Database Links>
RHEA:11992
RHEA:12524
RHEA:19777
RHEA:30807
RHEA:34303

> <UniProt Database Links>
O43029
P79371
Q29RU9
Q54304
Q54EW2
Q9D826
Q9P0Z9

> <Last Modified>
10 Mar 2011

$$$$

  Marvin  02071110042D          

 82 86  0  0  1  0            999 V2000
    7.1733   -6.9553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4504   -6.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -6.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7619   -7.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4847   -8.2074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1905   -7.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9049   -8.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4847   -9.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -8.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -6.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -6.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791   -6.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -5.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3080   -4.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935   -5.2905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5935   -6.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3080   -6.5280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <ChEBI ID>
CHEBI:61235

> <ChEBI Name>
alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer

> <Star>
3

> <Definition>
A glycopentaosylceramide having <stereo>alpha</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-GlcNAc-(1<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-Glc as the pentasaccharide component.

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O

> <Formulae>
C51H89N2O28R

> <Charge>
0

> <Mass>
1193.28350

> <IUPAC Names>
(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside

> <Synonyms>
(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucoside
(Gal)3 (Glc)1 (GlcNAc)1 (Cer)1
IV(3)alphaGal-nLc4Cer
IV(4)-alpha-Gal-nLc4Cer
alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer
nLc5Cer

> <KEGG GLYCAN Database Links>
G00051

> <PubChem Database Links>
111978375

> <PubMed Citation Links>
10988247
2410529
2460463
7841803
9076511

> <UniProt Database Links>
Q864U8
Q8BGY6
Q99NB2
Q9BYG0

> <Last Modified>
15 Jun 2011

$$$$

  Marvin  02221112022D          

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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  CHG  4  27  -1  29  -1  34  -1  35  -1
M  END
> <ChEBI ID>
CHEBI:61430

> <ChEBI Name>
decanoyl-CoA(4-)

> <Star>
3

> <Definition>
An acyl-CoA(4<minus/>) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA.

> <SMILES>
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t20-,24-,25-,26+,30-/m1/s1

> <InChIKey>
CNKJPHSEFDPYDB-HSJNEKGZSA-J

> <Formulae>
C31H50N7O17P3S

> <Charge>
-4

> <Mass>
917.75200

> <Synonyms>
decanoyl-CoA
decanoyl-CoA tetraanion
decanoyl-coenzyme A tetraanion
decanoyl-coenzyme A(4-)

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <PubChem Database Links>
111978332

> <Rhea Database Links>
RHEA:28354
RHEA:31183
RHEA:33627
RHEA:37863
RHEA:40059
RHEA:40179
RHEA:41031
RHEA:43652
RHEA:44828
RHEA:44960
RHEA:48176

> <UniProt Database Links>
O55137
O74936
P0A8Y8
P58137
P9WK15
Q9BU70
Q9CQR4
Q9LTR9

> <Last Modified>
21 Jan 2016

$$$$

  Marvin  02241113312D          

 28 29  0  0  1  0            999 V2000
    2.9459    0.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5646   -0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    0.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0897   -0.6840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5202    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.1960    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.0175    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.1925    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -1.0140    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0249    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.1891    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -1.0106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4862   -0.1822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6680    0.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  4  19  -1  23  -1  26  -1  27  -1
M  END
> <ChEBI ID>
CHEBI:61481

> <ChEBI Name>
dCTP(4-)

> <Star>
3

> <Definition>
A 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate; major species at pH 7.3.

> <SMILES>
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1

> <InChI>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1

> <InChIKey>
RGWHQCVHVJXOKC-SHYZEUOFSA-J

> <Formulae>
C9H12N3O13P3

> <Charge>
-4

> <Mass>
463.12520

> <IUPAC Names>
2'-deoxy-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)cytidine

> <Synonyms>
2'-deoxycytidine 5'-triphosphate
2'-deoxycytidine 5'-triphosphate(4-)
dCTP
dCTP tetraanion
deoxycytidine triphosphate(4-)

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 2.7.4.6
EC 3.5.4.13
EC 3.5.4.30
EC 3.6.1.12
EC 3.6.1.19
EC 3.6.1.65

> <PubChem Database Links>
111978339

> <Rhea Database Links>
RHEA:19205
RHEA:22636
RHEA:22680
RHEA:27678

> <UniProt Database Links>
A0K9K6
A0K9T8
A0KEM6
A0KKF9
A0KW27
A0L1S1
A0LWS4
A0PLM7
A0PT52
A0Q1N5
A0Q4H7
A0Q696
A0QIM8
A0QM15
A0QQ98
A0QW08
A0RR66
A1A3S8
A1ACS1
A1ADA3
A1AHH1
A1BEP9
A1JHX0
A1JTX3
A1K4K1
A1KAG0
A1KFE4
A1KM35
A1KT90
A1RAW1
A1REU2
A1RIY3
A1RVJ1
A1S2D0
A1S795
A1SQ24
A1SR17
A1SSZ3
A1T2M8
A1T7Y0
A1TL98
A1TZ68
A1U9Z8
A1UF27
A1URB3
A1V5V5
A1V6V5
A1W538
A1WUY3
A1WZE9
A2BLY5
A2S504
A2SAG2
A2SIY4
A2SQW1
A3CTK0
A3CZJ4
A3D5E2
A3DFH7
A3DIJ8
A3DNG5
A3EWL3
A3M2T0
A3M324
A3MLM0
A3MN10
A3MUX9
A3N0J5
A3N3Q6
A3N6P4
A3N6Y6
A3NSC8
A3NSM2
A3PTK2
A3PYI9
A3QD95
A3QIQ1
A4FW98
A4G3E3
A4G422
A4IXU4
A4IZU0
A4JGW2
A4JH35
A4QER2
A4QHN8
A4SFI9
A4SML2
A4STD7
A4SZP2
A4T0X9
A4TCR4
A4TKM6
A4VGS6
A4W509
A4WCB5
A4WDK7
A4WMK4
A4X0Z1
A4XS57
A4Y0K9
A4Y2K9
A4Y7K5
A4YD26
A4YJH3
A5CD09
A5CFN1
A5CV47
A5E891
A5EVM4
A5EYG1
A5FL22
A5FYN3
A5FZ98
A5IEX1
A5N7A5
A5TZ48
A5U649
A5UB16
A5UDB4
A5UFT9
A5UI95
A5UK79
A5VDM8
A5VG00
A5VZJ1
A5WB04
A5WG49
A5WGH5
A6L083
A6M273
A6Q5J3
A6Q6E1
A6SW68
A6SX77
A6TBG5
A6TBV3
A6TFN1
A6TLM6
A6UFD9
A6UQ71
A6UWW5
A6V1U5
A6VEC8
A6VH12
A6VK96
A6VMP5
A6VVJ7
A6WIA4
A6WP53
A7FCT2
A7FJJ3
A7H0H0
A7H291
A7H9F9
A7HZC0
A7I3J2
A7I6N9
A7MHG9
A7MQ93
A7N9S0
A7NCP9
A7NGH6
A7ZFS7
A7ZNN9
A7ZP69
A7ZTJ1
A8A1T7
A8A2B8
A8A6A2
A8A906
A8AEF5
A8ARM7
A8EXD6
A8EZ30
A8F1H0
A8FMZ7
A8FQ73
A8GC41
A8GLE7
A8GM16
A8GNB1
A8GQN3
A8GRY1
A8GUI6
A8GXE5
A8H9B2
A8IPW5
A8LDU1
A8LKC5
A8LWH4
A8MC64
A9A9N7
A9AGN3
A9AHK2
A9B2B7
A9I7R5
A9KDG3
A9KGS5
A9KY02
A9L4F3
A9M3Z7
A9M439
A9M7H5
A9MJC8
A9MKN5
A9MKX9
A9MVN5
A9N5B7
A9N7M1
A9NA54
A9NB28
A9R2M4
A9R672
A9WHV4
A9WT08
A9WWF2
B0B7K8
B0B9E6
B0BB25
B0BBS3
B0BPB6
B0BTZ3
B0BXE1
B0C9N7
B0K1C7
B0K9P1
B0KQ89
B0KUD5
B0R2Y7
B0R858
B0RD07
B0RR56
B0RXM3
B0S1D8
B0SH49
B0SQR4
B0TAH2
B0TQK9
B0U0D4
B0U0Z5
B0U1I2
B0U5C4
B0UT66
B0UUW5
B0V8B3
B0V8Y8
B0VTE5
B0VU22
B1IXT6
B1IYW0
B1IZ09
B1J1A3
B1J4L9
B1JPY5
B1JWR9
B1JXC6
B1KL07
B1L7R6
B1LK77
B1LLK5
B1LNX6
B1VMF9
B1VXM7
B1WN93
B1X701
B1X8W4
B1X974
B1XM22
B1XW28
B1XWK4
B1Y839
B1Y8Z1
B1YUS8
B1YVA7
B2FP14
B2GGA3
B2HM03
B2HP20
B2HUI0
B2HV28
B2I6M7
B2I9E4
B2IKJ9
B2JDY5
B2JEP7
B2JZK6
B2RJH1
B2S4C2
B2S7B5
B2SDZ1
B2SGM6
B2SS19
B2SWC5
B2T181
B2T6J1
B2TNM9
B2TTV4
B2TYB7
B2UA12
B2UAR0
B2USW5
B2UUI8
B2UWE6
B2V937
B2VF80
B2VFR2
B3CL69
B3CNH7
B3CSS7
B3CUK6
B3DP64
B3DRA9
B3DX06
B3EIP1
B3EPL0
B3H1H2
B3H338
B3PEB5
B3PZ69
B3Q616
B3QML1
B3QW69
B3R622
B4E8D6
B4E900
B4ESY9
B4F0W6
B4RKC9
B4RKH1
B4RZ25
B4S912
B4SBF1
B4SQX4
B4SX92
B4SXE1
B4SYW7
B4T9C4
B4T9T3
B4TBG2
B4TNH8
B4TPH8
B4TZY1
B4U6R8
B4U7Y7
B4UHG6
B5BCQ0
B5BF74
B5BI14
B5EI65
B5EN98
B5EXE4
B5EXU9
B5EZH4
B5FM63
B5FMU0
B5FNT5
B5R0B4
B5R268
B5R5G4
B5RBW2
B5RCC0
B5RGE7
B5XNX5
B5XT28
B5XTG3
B5Y8K7
B5YB40
B5YDD8
B5YUC5
B5YWD8
B5Z879
B5ZYI7
B6I3L7
B6I7J4
B6I8D6
B6INF8
B6IVT5
B6J3W2
B6J4W5
B6JCQ3
B6JM89
B6JMS3
B7GPC4
B7GQI9
B7GYK9
B7GZ86
B7I774
B7I7U2
B7J7X4
B7KFZ3
B7L763
B7L9T9
B7LAR6
B7LM80
B7LV29
B7LVK1
B7M449
B7M4C5
B7M5T3
B7ME78
B7MFK1
B7MG18
B7MWX9
B7MXT2
B7N1U1
B7N5L6
B7NCA1
B7NEU4
B7NN72
B7NQ01
B7NQC0
B7UFR3
B7UM46
B7UTA3
B7UWK0
B7V5L2
B8CM27
B8D0W3
B8D5T1
B8D881
B8D8C4
B8DUY2
B8DYK8
B8E029
B8E4J3
B8E961
B8ET39
B8F4U0
B8F854
B8FQZ6
B8G3E6
B8GHN1
B8GMA8
B8GVZ0
B8H717
B8JFZ2
B8ZQW4
B8ZTC3
B9J7P6
B9KDH6
B9KHN3
B9KIY0
B9KL02
B9KYK0
B9L789
B9L823
B9LAF7
B9LSY2
B9M1G7
B9MFG4
C0Q073
C0Q1G1
C0Q1X2
C0QRW3
C0R2R5
C0R5L9
C0REU2
C0ZSY9
C0ZYU5
C1A8Z5
C1AFF6
C1AJZ9
C1AWB6
C1D4P1
C1D8V4
C1DEF6
C1DI55
C1F6A5
C3K473
C3K710
C3PMB0
C3PNB9
C4K188
C4K2C2
C4K8I1
C4K8Y6
C4L816
C4LEX2
C4LGU9
C4YFC7
C4ZSF3
C4ZU93
C4ZXN2
C5A430
C5BCP0
C5BNH5
C5C4E1
C5C6P4
C5CV58
C6A1F7
C6DCI7
C6DIC3
C6E2P3
O25136
O25536
O27642
O27875
O29157
O30931
O31801
O34919
O41033
O48500
O52597
O54134
O54921
O57706
O66592
O67539
O68992
O71028
O83855
O84042
O84294
O87761
O94623
P00814
P06773
P06968
P0A553
P0CY19
P12689
P14284
P15700
P16006
P16824
P28248
P32321
P32518
P33316
P33317
P36010
P37529
P39262
P39486
P43792
P44534
P52006
P52061
P57209
P57623
P57891
P57914
P59408
P59464
P61906
P61907
P61908
P61909
P61910
P61911
P61912
P61913
P63901
P63902
P63903
P63904
P63905
P63906
P64004
P64005
P64006
P64007
P64008
P64009
P70583
P76491
P77788
P96601
P96602
P9WNS4
P9WNS5
P9WP16
P9WP17
Q02103
Q02BZ2
Q02E41
Q02QW9
Q04QV4
Q04WA6
Q04X69
Q04Z61
Q07WF9
Q081H6
Q0AES7
Q0AHX8
Q0AK44
Q0AYH7
Q0BCK5
Q0BCT7
Q0BLI9
Q0BNT3
Q0BTB7
Q0HE54
Q0HJN3
Q0HVX9
Q0HZU5
Q0I0Y1
Q0I2Y8
Q0K7L4
Q0S5R4
Q0SYG7
Q0T2N2
Q0T366
Q0TBG9
Q0TFJ1
Q0TG25
Q0VCA5
Q0VP73
Q0VT60
Q10FF9
Q113K0
Q11TJ6
Q11Z53
Q12382
Q12DD9
Q12SF7
Q12XH1
Q13EP1
Q13UV8
Q143I2
Q14HL3
Q14JC6
Q15UL9
Q16AZ3
Q17WJ4
Q17YF5
Q181Y7
Q18KN9
Q1BEY3
Q1BU98
Q1BUI0
Q1C9T5
Q1CGU7
Q1CT07
Q1GV40
Q1H4K3
Q1I2U1
Q1ISG1
Q1LJP8
Q1LT76
Q1LTS1
Q1MMG6
Q1QAD8
Q1QDA0
Q1QS44
Q1QVP3
Q1R4V2
Q1R9G4
Q1RA05
Q1RGY6
Q1RJQ1
Q21CD0
Q21I23
Q21TA1
Q21V41
Q24UJ8
Q253V7
Q254B3
Q2A311
Q2A5H6
Q2FQM7
Q2GC28
Q2GCG8
Q2GCH5
Q2GLJ4
Q2IQ00
Q2J2H6
Q2KDD4
Q2KYR0
Q2L2L5
Q2LWT5
Q2N7F4
Q2NFH1
Q2NQU0
Q2NUC6
Q2P0R9
Q2P8A8
Q2RQK4
Q2SN67
Q2T083
Q2T0H6
Q2W744
Q2Y742
Q2Y7L1
Q2YRG4
Q31EC7
Q31UY6
Q323E8
Q329L7
Q32EH3
Q32KY6
Q39DM5
Q39DV8
Q39V99
Q3A499
Q3AQ75
Q3B304
Q3BNA6
Q3BRJ0
Q3IL08
Q3IMI4
Q3J0B2
Q3J6W1
Q3JBW4
Q3JV72
Q3K4M6
Q3KH11
Q3KM70
Q3KMY3
Q3MHW0
Q3SFR7
Q3SH29
Q3SWM9
Q3U5Q7
Q3YRB6
Q3YRU2
Q3YW02
Q3YZV5
Q3Z0D8
Q45920
Q46EG2
Q474W3
Q47BB1
Q47IJ7
Q47KQ7
Q47NK1
Q480H7
Q48LT4
Q48Q06
Q491W8
Q49992
Q4FNE5
Q4FRT5
Q4FU67
Q4JAM0
Q4JVB1
Q4JXY1
Q4K3S2
Q4KWZ7
Q4QLV3
Q4QP54
Q4ULV2
Q4UNF3
Q4UPP2
Q4UWF9
Q4ZPK9
Q4ZZX9
Q502K2
Q54BW5
Q57872
Q57BK5
Q57IA2
Q57M59
Q57MN2
Q58502
Q5EBM0
Q5F9E0
Q5F9H3
Q5FN20
Q5FSM1
Q5GST1
Q5GSZ3
Q5GXN9
Q5H5L9
Q5HTB5
Q5JH10
Q5L687
Q5L6D8
Q5LIH9
Q5LWD3
Q5M9G0
Q5NG61
Q5NHX4
Q5P236
Q5P7Z9
Q5PAE6
Q5PBP3
Q5PC28
Q5PC77
Q5PDX5
Q5QZB6
Q5R0F4
Q5R4N7
Q5RC69
Q5TCS8
Q5UQL3
Q5V1D1
Q5WSJ3
Q5WTW6
Q5X0R9
Q5X242
Q5YNG0
Q5YT90
Q5ZJL9
Q5ZRC6
Q5ZSN0
Q603M1
Q60710
Q60CV1
Q62HL1
Q62LD5
Q63W86
Q63WI6
Q64ZK3
Q65R66
Q65S72
Q66C69
Q66GD8
Q68WX8
Q68XU3
Q69151
Q69422
Q6A8W1
Q6AC71
Q6AFE0
Q6AJZ0
Q6BRN7
Q6C141
Q6CQN7
Q6D7B3
Q6DAV9
Q6E4Q0
Q6FDR0
Q6FE29
Q6FKQ6
Q6FYR2
Q6G202
Q6INN8
Q6LXC6
Q6MCL7
Q6MEK7
Q6MVL2
Q6NEW7
Q6SW70
Q72W72
Q73I07
Q73T98
Q74MA7
Q74ZF0
Q7M9A0
Q7M9N1
Q7MAX3
Q7MBE8
Q7MVT6
Q7N6J3
Q7NKL2
Q7NS72
Q7U297
Q7UU94
Q7VJQ0
Q7VJU0
Q7VL26
Q7VN49
Q7VRK0
Q7VVR1
Q7W0F2
Q7W1D3
Q7W8Z8
Q7WKE3
Q7WP40
Q80YD6
Q820Q1
Q820X8
Q823K6
Q823Q9
Q82EZ9
Q82KK4
Q82UM1
Q83B31
Q83G43
Q83H71
Q83I22
Q83KB9
Q83PN3
Q83QZ5
Q87AD1
Q87F19
Q87XN2
Q88BD3
Q88C95
Q88NV4
Q895R1
Q89662
Q8A245
Q8D218
Q8D2F3
Q8E9M0
Q8EDX5
Q8F729
Q8F9W5
Q8FFM5
Q8FM44
Q8FPH9
Q8G478
Q8G4E8
Q8K2D6
Q8K921
Q8NLT9
Q8NPA9
Q8P458
Q8P7P1
Q8PFR5
Q8PJ05
Q8PWG1
Q8RA46
Q8RER7
Q8SRS0
Q8TGX9
Q8TV34
Q8TYK5
Q8UII1
Q8X251
Q8XE00
Q8XWL1
Q8XWV4
Q8Z544
Q8Z5I4
Q8ZFZ8
Q8ZJP5
Q8ZNF5
Q8ZW23
Q91F87
Q91VC0
Q920Q2
Q92I74
Q92JG8
Q92SM6
Q94MV8
Q96KP1
Q976G3
Q97J61
Q97N13
Q980T7
Q98C10
Q9A253
Q9CB17
Q9CJ30
Q9D4H1
Q9F7S4
Q9H773
Q9HKK0
Q9HMF3
Q9HSG3
Q9HTN3
Q9HYC9
Q9JUW1
Q9JZU7
Q9K997
Q9K998
Q9KFV3
Q9P6Q5
Q9PFB6
Q9PGZ6
Q9PKA2
Q9PKZ9
Q9PN07
Q9QY93
Q9RY71
Q9STG6
Q9UBZ9
Q9UGK8
Q9UXS8
Q9X015
Q9X3X5
Q9X8W0
Q9Y3D8
Q9Y3Z3
Q9YFA8
Q9YG32
Q9YYS0
Q9Z8F1
Q9Z9C2
Q9ZDD2
Q9ZE77
Q9ZHD8
Q9ZKD0
Q9ZKY3
Q9ZNJ8

> <Last Modified>
14 Mar 2011

$$$$

  Marvin  03231111042D          

 11 10  0  0  1  0            999 V2000
   -1.4289    0.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2475    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  6  0  0  0
  2  1  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   8   1  11  -1
M  END
> <ChEBI ID>
CHEBI:61694

> <ChEBI Name>
L-cysteinylglycine zwitterion

> <Star>
3

> <Definition>
The zwitterion of <stereo>L</stereo>-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3.

> <SMILES>
[NH3+][C@@H](CS)C(=O)NCC([O-])=O

> <InChI>
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1

> <InChIKey>
ZUKPVRWZDMRIEO-VKHMYHEASA-N

> <Formulae>
C5H10N2O3S

> <Charge>
0

> <Mass>
178.21000

> <Synonyms>
Cys-Gly
Cys-Gly zwitterion
L-cysteinylglycine

> <IntEnz Database Links>
EC 3.4.13.18
EC 3.4.19.13

> <PubChem Database Links>
121270032

> <Rhea Database Links>
RHEA:28783
RHEA:28807
RHEA:47724

> <UniProt Database Links>
A6NGU5
A7YWM1
O00102
O05218
O09012
O14194
O70525
O74711
O94325
P07314
P15557
P18956
P19440
P20735
P24221
P30138
P33292
P35056
P36267
P36269
P43616
P50542
P54422
P63186
P74181
Q01495
Q02159
Q05053
Q05902
Q0V8L2
Q1RMV0
Q20502
Q2M2R8
Q3ZC84
Q54MD1
Q5AKA5
Q5R432
Q5ZMQ9
Q60928
Q680I5
Q6BM14
Q6CT48
Q6FM42
Q6IE08
Q6P531
Q6PDE7
Q6Q0N1
Q752X0
Q82I33
Q8VYW6
Q920N5
Q96KP4
Q99144
Q99JP7
Q99MZ4
Q9D1A2
Q9EWW1
Q9I406
Q9M0G0
Q9P6I2
Q9QWE9
Q9UJ14
Q9US04
Q9Z2A9

> <Last Modified>
03 Sep 2014

$$$$

  Marvin  07081114162D          

 60 62  0  0  1  0            999 V2000
   32.6095  -19.3392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.9421  -18.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3546  -20.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2746  -19.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5296  -20.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.8395  -20.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8638  -23.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6066  -23.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1493  -23.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4349  -23.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7204  -23.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1777  -22.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4349  -22.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1777  -21.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7488  -21.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4632  -20.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8922  -20.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7652  -18.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1777  -19.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5902  -18.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4632  -20.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7487  -19.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6066  -19.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2566  -19.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9066  -19.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4316  -18.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4316  -20.4926    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.0816  -18.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0816  -20.4926    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.4316  -19.6676    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.0816  -19.6676    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.4900  -19.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0446  -20.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2196  -21.6163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   31.8696  -21.6163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   31.0446  -21.6163    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.0446  -22.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3941  -19.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0073  -19.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7297  -18.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7217  -19.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0073  -20.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5502  -18.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4362  -19.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7218  -20.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4362  -20.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1506  -19.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3211  -23.3802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.0355  -24.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0355  -23.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7500  -23.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4645  -24.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4645  -23.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1789  -23.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8934  -23.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6079  -23.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3224  -23.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0368  -23.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7513  -23.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4658  -23.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  CHG  4  27  -1  29  -1  34  -1  35  -1
M  END
> <ChEBI ID>
CHEBI:62548

> <ChEBI Name>
3-oxodecanoyl-CoA(4-)

> <Star>
3

> <Definition>
Tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3.

> <SMILES>
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1

> <InChIKey>
AZCVXMAPLHSIKY-HSJNEKGZSA-J

> <Formulae>
C31H48N7O18P3S

> <Charge>
-4

> <Mass>
931.73500

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}

> <Synonyms>
3-oxodecanoyl-CoA

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <PubChem Database Links>
124403715

> <Rhea Database Links>
RHEA:31087
RHEA:31187
RHEA:45832

> <Last Modified>
02 Aug 2011

$$$$

  Marvin  07081114052D          

106112  0  0  1  0            999 V2000
   13.0074   -1.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948   -0.9205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6948   -0.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4099   -1.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4099    0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0074    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0974   -0.9205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3823   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0974   -0.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8123   -1.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8123    0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2924   -0.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6700    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3846   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9556   -0.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <ChEBI ID>
CHEBI:62575

> <ChEBI Name>
alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer

> <Star>
3

> <Definition>
A glycoheptaosylceramide having <element>N</element>-acetyl-<stereo>alpha</stereo>-<stereo>D</stereo>-galactosaminyl-(1<arrow>right</arrow>3)-[<stereo>alpha</stereo>-<stereo>L</stereo>-fucosyl-(1<arrow>right</arrow>2)]-<stereo>beta</stereo>-<stereo>D</stereo>-galactosyl-(1<arrow>right</arrow>3)-<element>N</element>-acetyl-<stereo>beta</stereo>-<stereo>D</stereo>-glucosaminyl-(1<arrow>right</arrow>3)-<stereo>alpha</stereo>-<stereo>D</stereo>-galactosyl-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-galactosyl-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-glucosyl as the glycoheptaosyl component.

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O

> <Formulae>
C65H112N3O37R

> <Charge>
0

> <Mass>
1527.58270

> <IUPAC Names>
N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide

> <Synonyms>
(Gal)3 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1
N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide
N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer
alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer
alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer

> <KEGG GLYCAN Database Links>
G05174

> <PubChem Database Links>
124403801

> <PubMed Citation Links>
1528196

> <Last Modified>
28 Jul 2011

$$$$

  Marvin  07221111172D          

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 21 19  1  0  0  0  0
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 30 24  1  0  0  0  0
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 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
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 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 51 52  1  1  0  0  0
 53 54  1  0  0  0  0
M  CHG  4  27  -1  29  -1  34  -1  35  -1
M  END
> <ChEBI ID>
CHEBI:62611

> <ChEBI Name>
(S)-3-hydroxyisobutyryl-CoA(4-)

> <Star>
3

> <Definition>
An acyl-CoA(<minus/>) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (<stereo>S</stereo>)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3.

> <SMILES>
C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,17+,18+,19-,23+/m0/s1

> <InChIKey>
WWEOGFZEFHPUAM-UQCJFRAESA-J

> <Formulae>
C25H38N7O18P3S

> <Charge>
-4

> <Mass>
849.59200

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

> <Synonyms>
(S)-3-hydroxy-2-methylpropanoyl-coenzyme A(4-)
(S)-3-hydroxyisobutanoyl-CoA(4-)
(S)-3-hydroxyisobutyryl-CoA

> <PubChem Database Links>
124403842

> <Rhea Database Links>
RHEA:31175
RHEA:31251

> <Last Modified>
02 Aug 2011

$$$$

  Marvin  07291109362D          

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 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 77 83  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 78 87  1  1  0  0  0
 82 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
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100 99  2  0  0  0  0
101 99  1  0  0  0  0
 52 99  1  0  0  0  0
 53102  1  0  0  0  0
104103  2  0  0  0  0
105103  1  0  0  0  0
 19103  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:62656

> <ChEBI Name>
alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer

> <Star>
3

> <Definition>
A glycoheptaosylceramide having <stereo>alpha</stereo>-<stereo>D</stereo>-GalNAc-(1<arrow>right</arrow>3)-[<stereo>alpha</stereo>-<stereo>L</stereo>-Fuc-(1<arrow>right</arrow>2)]-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>3)-[<stereo>alpha</stereo>-<stereo>L</stereo>-Fuc-(1<arrow>right</arrow>4)]-<stereo>beta</stereo>-<stereo>D</stereo>-GlcNAc-(1<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-Glc as the glycoheptaosyl component.

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O

> <Formulae>
C65H112N3O36R

> <Charge>
0

> <Mass>
1511.58330

> <IUPAC Names>
N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide

> <Synonyms>
(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1
GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer
N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide
N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide
N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer
alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer
alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer

> <KEGG GLYCAN Database Links>
G00043

> <PubChem Database Links>
125258758

> <PubMed Citation Links>
1373469
3392043

> <Last Modified>
01 Aug 2011

$$$$

  Marvin  10211113482D          

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M  CHG  4  27  -1  29  -1  34  -1  35  -1
M  END
> <ChEBI ID>
CHEBI:62989

> <ChEBI Name>
chenodeoxycholoyl-CoA(4-)

> <Star>
3

> <Definition>
An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3.

> <SMILES>
[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <InChI>
InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1

> <InChIKey>
IIWDDMINEZBCTG-RUAADODMSA-J

> <Formulae>
C45H70N7O19P3S

> <Charge>
-4

> <Mass>
1138.05900

> <Synonyms>
chenodeoxycholoyl-CoA
chenodeoxycholoyl-coenzyme A(4-)

> <IntEnz Database Links>
EC 3.1.2.27

> <PubChem Database Links>
126522837

> <Rhea Database Links>
RHEA:31511
RHEA:43764

> <UniProt Database Links>
O14734
O55137
P19413
P58137
Q8VHK0
Q8WU03

> <Last Modified>
21 Oct 2011

$$$$

  Mrv0541 05221415122D          

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    7.6876  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4021  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5454  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743  -10.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743  -11.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6888  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8321  -10.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8321  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5466  -12.0189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2599  -12.0189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9770  -12.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927  -13.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927  -14.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770  -14.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770  -15.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927  -15.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4083  -15.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1240  -15.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  1  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 26  1  0  0  0  0
 26 19  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 11  1  6  0  0  0
M  CHG  3   7  -1   8   1  25  -1
M  END
> <ChEBI ID>
CHEBI:63166

> <ChEBI Name>
leukotriene D4(1-)

> <Star>
3

> <Definition>
The leukotriene anion that is the monoanion of leukotriene D<smallsub>4</smallsub> arising from deprotonation of the two carboxy groups and protonation of the cysteinyl <locant>alpha</locant>-amino group.

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O

> <InChIKey>
YEESKJGWJFYOOK-IJHYULJSSA-M

> <InChI>
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

> <Formulae>
C25H39N2O6S

> <Charge>
-1

> <Mass>
495.65300

> <IUPAC Names>
(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-amino-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate
S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxylato-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycinate

> <Synonyms>
leukotriene D4
leukotriene D4 anion
leukotriene D4 monoanion

> <IntEnz Database Links>
EC 3.4.19.14

> <PubChem Database Links>
135610455

> <Rhea Database Links>
RHEA:31563

> <UniProt Database Links>
P07314
P16444
P19440
P20735
P22412
P27612
P31428
P31429
P31430
P36269
P43477
Q2NNR5
Q3SZM7
Q5M872
Q60928
Q8C255
Q99JA4
Q9H4A9
Q9M0G0
Q9QWE9
Q9Y271
Q9Z2A9

> <Last Modified>
03 Dec 2015

$$$$

  Marvin  08101010222D          

 21 22  0  0  1  0            999 V2000
    9.5670   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -4.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959   -3.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -5.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6140   -6.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9489   -6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8689   -6.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6939   -6.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7105   -4.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1789   -7.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -7.2453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8727   -8.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -6.8328    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8727   -7.6578    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871   -7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -7.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  3  1  1  0  0  0  0
  7  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4 12  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  6  0  0  0
 14 17  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
M  CHG  2  14  -1  16  -1
M  END
> <ChEBI ID>
CHEBI:63528

> <ChEBI Name>
dTMP(2-)

> <Star>
3

> <Definition>
The organophosphate oxoanion that is the dianion of dTMP arising from deprotonation of the phosphate OH groups; major species at pH 7.3.

> <Secondary ChEBI ID>
CHEBI:26999

> <InChI>
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1

> <InChIKey>
GYOZYWVXFNDGLU-XLPZGREQSA-L

> <SMILES>
Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O

> <Formulae>
C10H13N2O8P

> <Charge>
-2

> <Mass>
320.19260

> <IUPAC Names>
5-methyl-5'-O-phosphonatouridine
5-methyluridine 5'-phosphate

> <Synonyms>
TMP dianion
ribothymidine 5'-monophosphate anion

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470

> <IntEnz Database Links>
EC 2.1.1.148
EC 2.1.1.45
EC 2.7.1.114
EC 2.7.1.21
EC 2.7.4.12
EC 2.7.4.9
EC 3.1.3.35
EC 3.6.1.19

> <PubChem Database Links>
135610817
26744298

> <Rhea Database Links>
RHEA:11080
RHEA:12104
RHEA:12244
RHEA:13517
RHEA:14913
RHEA:19129
RHEA:28534
RHEA:29043

> <SABIO-RK Database Links>
10310
10421
12091
479
7840
88
90
9864
9972
9984
9997

> <UniProt Database Links>
A0AJY0
A0ALM4
A0AM28
A0JZC7
A0K817
A0KCQ9
A0KG32
A0KKH9
A0KNH4
A0KPE3
A0KU08
A0KU60
A0KW30
A0KZP5
A0L403
A0L8T5
A0LI16
A0LV49
A0LY29
A0M3N2
A0PQG7
A0PZX4
A0Q3M5
A0Q7B4
A0Q7C5
A0Q893
A0QC23
A0QIT4
A0QIU1
A0QVR9
A0QVT0
A0R2V7
A0R8A3
A0RDL9
A0RLA3
A0RLB6
A0RPD2
A0RQ16
A0ZZR0
A1A1V0
A1A9Z2
A1AE82
A1AF39
A1APK9
A1APU0
A1AVP9
A1AWQ8
A1AWS2
A1B0I7
A1BE30
A1BGY2
A1JJ98
A1JKP3
A1JN89
A1JPC9
A1K9B2
A1KAF7
A1KM95
A1KMA6
A1KST1
A1KVB3
A1R032
A1R8Y7
A1RH88
A1RHD0
A1RME0
A1S3W8
A1S475
A1S4B5
A1S792
A1SJ31
A1SS96
A1SUU0
A1SYK5
A1T7P4
A1T7Q0
A1TM53
A1TRH1
A1TSN1
A1TYW8
A1U3D8
A1UEU8
A1UEV1
A1USI0
A1UTA5
A1UY21
A1V4T2
A1VCE6
A1VEK5
A1VQZ6
A1VRC8
A1VYC2
A1VZB4
A1W5A4
A1W6H6
A1W6N2
A1WGM5
A1WQP4
A1WSY9
A1WVG6
A1WYP9
A2BNS4
A2BP57
A2BUA6
A2BUN9
A2BZV6
A2C090
A2CCJ3
A2CD19
A2REH5
A2RF20
A2RG70
A2RIC4
A2RIS0
A2SBK1
A2SHH0
A2ST45
A3CMU9
A3CN08
A3CPJ9
A3CVV0
A3D1U3
A3D7D0
A3D7J3
A3DEB1
A3DM71
A3EWL3
A3M736
A3M7Q1
A3MAQ6
A3MKF7
A3MSE7
A3MYT3
A3N3B3
A3NAE5
A3NN77
A3NW63
A3P8N2
A3PAJ7
A3PAX9
A3PLD1
A3PLT9
A3PYA8
A3PYB1
A3QBR4
A3QC57
A3QD98
A3QGT2
A4FXE4
A4G4Y1
A4G7M4
A4IJA6
A4INY1
A4ITJ9
A4ITL0
A4IW74
A4IXD7
A4IXE8
A4J0K6
A4J9B1
A4JEW8
A4QCI7
A4QCW6
A4SF00
A4SFY3
A4SIW7
A4SJN4
A4SRU3
A4SVI6
A4SVT7
A4TCI9
A4TCJ4
A4TLC5
A4TLR5
A4TMW4
A4VGL9
A4VI36
A4VMR6
A4VUL1
A4VUM9
A4W0V3
A4W0W9
A4W699
A4W9B2
A4WDC0
A4WE03
A4WQT6
A4X6P4
A4XHH4
A4XL61
A4XST1
A4Y044
A4Y4J1
A4Y966
A4Y9A7
A4YIC4
A4YUL6
A4YW97
A4YZC4
A4ZU96
A5CCC4
A5CDS9
A5CPG8
A5CU18
A5CWI3
A5CWK3
A5CXH6
A5CYB7
A5D690
A5D7R8
A5EJ24
A5EKI3
A5EPD3
A5EVG5
A5EVR7
A5EXE3
A5F6P9
A5F8Y6
A5FEF4
A5FJV8
A5FR84
A5FS31
A5G0E0
A5G696
A5GF66
A5GIG4
A5GP05
A5GQJ8
A5GWH2
A5HY32
A5I526
A5IBP1
A5IGI2
A5II41
A5IJ65
A5IJX2
A5IK18
A5IN77
A5IQ34
A5ISV8
A5IUQ8
A5IXK9
A5IZC6
A5N7P5
A5U6A7
A5U6B7
A5UA33
A5UDH0
A5UDI4
A5UGW7
A5UI33
A5UI47
A5UKJ7
A5UQB7
A5UY90
A5UZV5
A5V3I6
A5V5D1
A5VCW6
A5VIC6
A5VIP9
A5VJK9
A5VPU7
A5VQD7
A5VRE7
A5W709
A5WAK1
A5WBP5
A5WH82
A5WHY0
A6GWH3
A6GXG2
A6L1E7
A6L1Q8
A6L5K3
A6LBG7
A6LIC2
A6LKU9
A6LLI7
A6LP90
A6LPM3
A6LUK9
A6M378
A6Q478
A6Q7H8
A6Q9Z8
A6QGX8
A6QIV7
A6SZH9
A6T0T6
A6T7F8
A6TCG5
A6TDG3
A6THZ7
A6TQQ1
A6TYV6
A6U1P7
A6U3J8
A6UB24
A6UET3
A6UP44
A6UTV9
A6UYE6
A6V3D6
A6VFY2
A6VMA0
A6VP23
A6VQH1
A6VXL0
A6VXM6
A6W1R4
A6WF55
A6WGF9
A6WKP4
A6WR52
A6WRB7
A6WZV4
A6X1Y9
A7FFE0
A7FFW1
A7FH32
A7FMH4
A7FQF9
A7FWM6
A7G9N9
A7GGI2
A7GJU2
A7GP90
A7GV66
A7GV80
A7GX48
A7GYH0
A7H476
A7H4X6
A7HDY8
A7HJ69
A7HKW8
A7HVX4
A7I1U4
A7I3S9
A7MFR1
A7MGA9
A7MGY5
A7MR31
A7MVG2
A7MXJ9
A7NB66
A7NB78
A7NE29
A7NI79
A7NIF2
A7NQB4
A7WYM2
A7X2B3
A7X4V7
A7Z0F1
A7Z5T3
A7Z9Q9
A7Z9S5
A7ZDK0
A7ZFA4
A7ZKK1
A7ZPZ4
A7ZQT3
A7ZVS5
A7ZZ55
A8A359
A8A3W0
A8A8B1
A8AD38
A8AHX4
A8AP42
A8AXC2
A8AXC8
A8AYF8
A8ETF2
A8EZQ1
A8EZU3
A8F2H5
A8F2M5
A8F595
A8F7B3
A8F7Q7
A8F8Z5
A8FEB9
A8FIC1
A8FID5
A8FKI9
A8FLH9
A8FSC3
A8FSQ9
A8FYQ8
A8G2D5
A8G2R8
A8G9H7
A8GD24
A8GHZ4
A8GIH7
A8GPJ0
A8GPR4
A8GTB0
A8GTI9
A8GUH4
A8GXQ1
A8H1B4
A8H1Q0
A8H727
A8LRW0
A8M1D3
A8MB58
A8MGL7
A8YTF9
A8YUW0
A8YY80
A8Z406
A8ZTV3
A8ZXL3
A9AAR4
A9AV71
A9AYB7
A9BCY7
A9BDM9
A9BIK8
A9GPH2
A9I292
A9INL0
A9IVC5
A9IW82
A9KBN4
A9KF61
A9KSH6
A9KYJ6
A9KZ79
A9L5M3
A9LYX4
A9M657
A9MAE5
A9MB09
A9MGB6
A9MHI3
A9MRA6
A9MS82
A9N1W0
A9N2L7
A9N5K6
A9N8T8
A9N980
A9NEA9
A9NEH3
A9NG27
A9R3P0
A9R8C1
A9VN43
A9VSB4
A9VSC8
A9VYW6
A9WGI6
A9WI58
B0B804
B0B9T8
B0BBG8
B0BC69
B0BND0
B0BSL4
B0BSY9
B0BUU8
B0BV27
B0C3N6
B0CEI9
B0CGE4
B0CHI7
B0CL90
B0JPX8
B0K119
B0K1F4
B0K631
B0K742
B0K7G9
B0K7K7
B0KF60
B0R5S5
B0R6P3
B0RAE3
B0RDR3
B0RVE1
B0RXV1
B0S1N3
B0S2F7
B0SEF8
B0SMI6
B0T1I5
B0TI64
B0TIU4
B0TJY5
B0TQ90
B0TWY5
B0TYH3
B0TYI1
B0U447
B0U4K9
B0UML5
B0URV9
B0UWS8
B0UWT7
B0VBB3
B0VCV4
B0VLF5
B0VTL6
B1AI06
B1AJN5
B1GYQ9
B1HM45
B1I165
B1I6M4
B1IBA2
B1IBI3
B1IE18
B1IJJ8
B1IS37
B1IU17
B1IUG7
B1IVS6
B1J4Z5
B1JI38
B1JL36
B1JRX7
B1JTS0
B1KC83
B1KJJ9
B1KRP7
B1KSQ8
B1KXQ5
B1L7Y6
B1L821
B1L944
B1L989
B1LEI7
B1LI47
B1LNK7
B1LZ88
B1MD42
B1MVT4
B1MYF5
B1V975
B1VFM5
B1VZY7
B1WPY4
B1XA08
B1XB26
B1XFJ2
B1XTC3
B1XYE7
B1YEH3
B1YGD3
B1YRL3
B1ZJN1
B1ZZW8
B2A3H6
B2FNK2
B2G5V3
B2G679
B2GAE1
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Q9ZJE5
Q9ZMP7
Q9ZX92

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  02011212102D          

 23 23  0  0  0  0            999 V2000
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    7.9414   -9.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -9.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:63795

> <ChEBI Name>
all-trans-4-hydroxyretinoic acid

> <Star>
3

> <Definition>
A retinoid that consists of <stereo>all-trans</stereo>-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring.

> <SMILES>
CC(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(C)=C/C(O)=O

> <InChI>
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

> <InChIKey>
KGUMXGDKXYTTEY-FRCNGJHJSA-N

> <Formulae>
C20H28O3

> <Charge>
0

> <Mass>
316.43450

> <IUPAC Names>
4-hydroxyretinoic acid

> <Synonyms>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-hydroxy-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
(7E,9E,11E,13E)-4-hydroxyretinoic acid
4-hydroxy-(7E,9E,11E,13E)-retinoic acid
4-hydroxy-all-trans-retinoic acid

> <CAS Registry Numbers>
66592-72-1

> <KEGG COMPOUND Database Links>
C16677

> <LIPID MAPS instance Database Links>
LMPR01090025

> <PubChem Database Links>
135611034

> <Reactome Database Links>
R-HSA-211874
R-HSA-212007
R-HSA-5362525

> <SABIO-RK Database Links>
7142
7320

> <Last Modified>
16 Dec 2014

$$$$

  Marvin  02011216162D          

 19 19  0  0  0  0            999 V2000
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    9.6019   -7.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8886  -10.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308   -8.0997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191   -7.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4440   -7.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17  5  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <ChEBI ID>
CHEBI:63799

> <ChEBI Name>
4-hydroxytolbutamide

> <Star>
3

> <Definition>
A urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position.

> <SMILES>
CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1

> <InChI>
InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)

> <InChIKey>
SJRHYONYKZIRPM-UHFFFAOYSA-N

> <Formulae>
C12H18N2O4S

> <Charge>
0

> <Mass>
286.34700

> <IUPAC Names>
N-(butylcarbamoyl)-4-(hydroxymethyl)benzenesulfonamide

> <Synonyms>
1-Butyl-3-(4-hydroxymethylphenyl)sulfonylurea
Hydroxymethyltolbutamide
Hydroxytolbutamide
Methylhydroxytolbutamide

> <CAS Registry Numbers>
5719-85-7

> <PubChem Database Links>
135611037

> <Reactome Database Links>
R-HSA-211988

> <PubMed Citation Links>
16493553

> <Last Modified>
01 Feb 2012

$$$$

  Marvin  08131212032D          

 36 38  0  0  0  0            999 V2000
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   10.7107  -17.3007    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7361  -17.7094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4513  -18.9432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8819  -18.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361  -18.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0321  -17.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513  -19.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321  -18.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039  -17.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  1  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 30 32  1  0  0  0  0
  1  2  1  1  0  0  0
M  CHG  2  20  -1  24  -1
M  END
> <ChEBI ID>
CHEBI:66914

> <ChEBI Name>
UDP-alpha-D-galactose(2-)

> <Star>
3

> <Definition>
A UDP-<stereo>D</stereo>-galactose(2<minus/>) in which the anomeric centre of the galactose moiety has <stereo>alpha</stereo>-configuration.

> <SMILES>
OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O

> <InChI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1

> <InChIKey>
HSCJRCZFDFQWRP-ABVWGUQPSA-L

> <Formulae>
C15H22N2O17P2

> <Charge>
-2

> <Mass>
564.28590

> <Synonyms>
UDP-alpha-D-galactose

> <IntEnz Database Links>
EC 2.4.1.123
EC 2.4.1.137
EC 2.4.1.156
EC 2.4.1.167
EC 2.4.1.179
EC 2.4.1.22
EC 2.4.1.228
EC 2.4.1.23
EC 2.4.1.234
EC 2.4.1.241
EC 2.4.1.272
EC 2.4.1.274
EC 2.4.1.275
EC 2.4.1.294
EC 2.4.1.303
EC 2.4.1.304
EC 2.4.1.307
EC 2.4.1.309
EC 2.4.1.37
EC 2.4.1.38
EC 2.4.1.44
EC 2.4.1.45
EC 2.4.1.46
EC 2.4.1.47
EC 2.4.1.62
EC 2.4.1.86
EC 2.4.1.87
EC 2.4.1.90
EC 2.4.1.96
EC 2.4.1.n2
EC 2.7.7.10
EC 2.7.7.12
EC 2.7.8.18
EC 2.7.8.6
EC 5.1.3.2
EC 5.4.99.9

> <PubChem Database Links>
160645497

> <Rhea Database Links>
RHEA:10088
RHEA:10520
RHEA:10856
RHEA:11652
RHEA:11924
RHEA:12404
RHEA:12464
RHEA:13013
RHEA:13093
RHEA:13989
RHEA:14209
RHEA:14285
RHEA:14349
RHEA:14945
RHEA:15709
RHEA:16045
RHEA:16773
RHEA:17745
RHEA:18413
RHEA:19485
RHEA:20341
RHEA:21148
RHEA:22168
RHEA:22440
RHEA:22932
RHEA:24132
RHEA:25670
RHEA:29959
RHEA:31487
RHEA:31495
RHEA:31499
RHEA:35631
RHEA:36747
RHEA:36751
RHEA:36763
RHEA:36775
RHEA:41936
RHEA:41960
RHEA:41996
RHEA:42000
RHEA:43400
RHEA:43404
RHEA:43408
RHEA:44892
RHEA:44896
RHEA:47568
RHEA:47584
RHEA:48252
RHEA:48280
RHEA:48344
RHEA:48480
RHEA:48492
RHEA:48496

> <UniProt Database Links>
A0A4Z3
A0R5C5
A1YGR5
A1YGR6
A2YTP9
A8EZA9
A8F1A5
A8GN21
A8GRN9
A8GWP0
B0M3E8
B1I863
B2ISV1
B3W7I7
B5E1W4
B5L3X1
C1CMG3
C7G304
D4Q9Z4
E8MF10
E8MF11
F4KED2
O22693
O22893
O33836
O60512
O60513
O60909
O65780
O65781
O80518
O81770
O82730
O84903
O84904
O88178
O88419
O96024
P04397
P07902
P08037
P08431
P09147
P09148
P09580
P09609
P0CN76
P0CN77
P13212
P13226
P14769
P15291
P15535
P16442
P18645
P19816
P21977
P22714
P22715
P23336
P24325
P26406
P26503
P27128
P31764
P33119
P35673
P37747
P38649
P39575
P40801
P43424
P45602
P45981
P47364
P50127
P55180
P56600
P56985
P56986
P56997
P75499
P75517
P80225
P93115
P96994
P96995
P9WIQ0
P9WIQ1
P9WN66
P9WN67
Q00054
Q02WH3
Q03084
Q03249
Q03BB6
Q03HL3
Q05026
Q09426
Q0DWQ1
Q0ST91
Q0TQU4
Q14376
Q16880
Q1RIM4
Q1WUZ2
Q24157
Q27536
Q3L7M0
Q3V1N9
Q42605
Q43070
Q45291
Q48481
Q48485
Q49398
Q49ZK0
Q4PSY4
Q4UM33
Q54RP0
Q553X7
Q56093
Q56623
Q57301
Q57664
Q59083
Q59678
Q59745
Q5EA87
Q5LYY8
Q5M3K1
Q5NVN3
Q5R8D0
Q5TJE8
Q64676
Q652A8
Q66HH1
Q67BJ4
Q69QJ7
Q6K2E1
Q6P768
Q6UTZ2
Q6ZDJ7
Q7RYE7
Q7WTB1
Q80WN7
Q80WN8
Q80WN9
Q836N8
Q88SF0
Q8CFC4
Q8DNK8
Q8DNL8
Q8H1S1
Q8HY56
Q8HYB2
Q8L2J6
Q8LDN8
Q8LNZ3
Q8R059
Q8R8R6
Q8RHC9
Q8SPR2
Q8SQ20
Q8VS92
Q8XKP8
Q91YY2
Q92IG3
Q93MM1
Q947G8
Q96UI1
Q97EZ4
Q97NZ7
Q97P15
Q9C7W7
Q9CE63
Q9CNY5
Q9ET32
Q9F7D4
Q9FFA1
Q9FK51
Q9FXB2
Q9FZL3
Q9FZL4
Q9HDU3
Q9HDU5
Q9JI93
Q9JJ04
Q9KDV2
Q9KDV3
Q9N289
Q9N290
Q9N291
Q9NPC4
Q9RGR9
Q9S6S3
Q9SI93
Q9SM44
Q9SN58
Q9T0A7
Q9UBX8
Q9VMA2
Q9W0P5
Q9WVK5
Q9XGN3
Q9XGN4
Q9Y7X5
Q9Z0F0
Q9Z2Y2
Q9ZB09
Q9ZDJ5

> <Last Modified>
13 Aug 2012

$$$$

  Marvin  05311313272D          

 69 71  0  0  1  0            999 V2000
   10.5405   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550  -10.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840  -10.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3983   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3983   -9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1129   -8.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1129   -7.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3984   -7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3984   -6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840   -6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695   -6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550   -6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405   -6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405   -7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261   -7.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117   -7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405   -9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261   -8.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -8.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828   -7.4960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -7.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6788   -2.2175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0114   -1.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4239   -3.0020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3439   -2.2175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5989   -3.0020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759   -6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -6.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -6.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -5.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -4.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -4.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -2.9585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759   -2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259   -2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9759   -2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009   -1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009   -3.3710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1509   -1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509   -3.3710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5009   -2.5460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509   -2.5460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2889   -4.4945    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9389   -4.4945    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1139   -4.4945    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139   -5.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -1.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766   -2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7990   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910   -2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766   -3.3395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6194   -1.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5055   -2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7911   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5055   -3.3395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2199   -2.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 60  1  1  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 25 28  1  6  0  0  0
 26 54  1  1  0  0  0
 27 26  1  0  0  0  0
 27 55  1  6  0  0  0
 35 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 34 36  1  0  0  0  0
 38 36  1  0  0  0  0
 35 34  1  0  0  0  0
 38 37  2  0  0  0  0
 38 43  1  0  0  0  0
 43 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 45  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  6  0  0  0
 45 52  1  0  0  0  0
 52 46  1  0  0  0  0
 46 53  1  0  0  0  0
 53 47  1  0  0  0  0
 52 48  2  0  0  0  0
 52 49  1  0  0  0  0
 53 50  2  0  0  0  0
 53 51  1  0  0  0  0
 54 47  1  0  0  0  0
 55 58  1  0  0  0  0
 58 56  1  0  0  0  0
 58 57  1  0  0  0  0
 58 59  2  0  0  0  0
 61 60  1  0  0  0  0
 62 60  1  0  0  0  0
 63 61  2  0  0  0  0
 64 61  1  0  0  0  0
 65 62  2  0  0  0  0
 66 63  1  0  0  0  0
 65 63  1  0  0  0  0
 67 64  2  0  0  0  0
 68 66  2  0  0  0  0
 69 66  1  0  0  0  0
 68 67  1  0  0  0  0
 30 21  1  0  0  0  0
M  CHG  4  49  -1  51  -1  56  -1  57  -1
M  END
> <ChEBI ID>
CHEBI:73862

> <ChEBI Name>
(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-)

> <Star>
3

> <Definition>
An acyl-CoA(4<minus/>) obtained by deprotonation of the phosphate and diphosphate OH groups of (5<stereo>Z</stereo>,8<stereo>Z</stereo>,11<stereo>Z</stereo>,14<stereo>Z</stereo>,17<stereo>Z</stereo>)-icosapentaenoyl-CoA.

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1

> <InChIKey>
JWZLRYCDDXHXDL-LCMHIRPZSA-J

> <Formulae>
C41H60N7O17P3S

> <Charge>
-4

> <Mass>
1047.93800

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}

> <Synonyms>
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA(4-)
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-coenzyme A(4-)
(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-coenzyme A(4-)

> <IntEnz Database Links>
EC 1.14.19.44

> <PubChem Database Links>
163626674

> <Rhea Database Links>
RHEA:36483
RHEA:36839
RHEA:36867
RHEA:36887
RHEA:37011
RHEA:46420
RHEA:46612

> <Last Modified>
31 Mar 2015

$$$$

  Marvin  05311315462D          

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   11.9263   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3388   -3.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2588   -2.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5138   -3.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8237   -4.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -7.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -6.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -7.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -5.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -4.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -4.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5491  -10.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 30  1  1  0  0  0
  5  4  1  0  0  0  0
  5 31  1  6  0  0  0
 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 14 12  1  0  0  0  0
 11 10  1  0  0  0  0
 14 13  2  0  0  0  0
 14 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 21  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  6  0  0  0
 21 28  1  0  0  0  0
 28 22  1  0  0  0  0
 22 29  1  0  0  0  0
 29 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 23  1  0  0  0  0
 31 34  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
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 39 37  2  0  0  0  0
 40 37  1  0  0  0  0
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 42 39  1  0  0  0  0
 41 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 42  2  0  0  0  0
 45 42  1  0  0  0  0
 44 43  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 48  1  0  0  0  0
 52 53  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
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 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  CHG  4  25  -1  27  -1  32  -1  33  -1
M  END
> <ChEBI ID>
CHEBI:73870

> <ChEBI Name>
(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-)

> <Star>
3

> <Definition>
An acyl-CoA(4<minus/>) obtained by deprotonation of the phosphate and diphosphate OH groups of (7<stereo>Z</stereo>,10<stereo>Z</stereo>,13<stereo>Z</stereo>,16<stereo>Z</stereo>,19<stereo>Z</stereo>)-docosapentaenoyl-CoA.

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1

> <InChIKey>
NDRVWKXEWNMEEO-HVGANWHPSA-J

> <Formulae>
C43H64N7O17P3S

> <Charge>
-4

> <Mass>
1075.99100

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

> <Synonyms>
(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA
(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-coenzyme A(4-)
docosapentaenoyl-CoA(4-)

> <PubChem Database Links>
163626887

> <Rhea Database Links>
RHEA:36491
RHEA:39295
RHEA:39467
RHEA:40423

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  06131316352D          

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   16.0305  -16.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7450  -15.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4595  -16.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  CHG  4  27  -1  29  -1  34  -1  35  -1
M  END
> <ChEBI ID>
CHEBI:74034

> <ChEBI Name>
alpha-linolenoyl-CoA(4-)

> <Star>
3

> <Definition>
A 3-oxo-fatty acyl-CoA(4<minus/>) arising from deprotonation of the phosphate and diphosphate functions of <stereo>alpha</stereo>-linolenoyl-CoA.

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1

> <InChIKey>
OMKFKBGZHNJNEX-PQBHNYBOSA-J

> <Formulae>
C39H60N7O17P3S

> <Charge>
-4

> <Mass>
1023.91700

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}

> <Synonyms>
(9Z,12Z,15Z)-octadecatrienoyl-CoA
(9Z,12Z,15Z)-octadecatrienoyl-CoA(4-)
(9Z,12Z,15Z)-octadecatrienoyl-coenzyme A(4-)
(omega-3)-linolenoyl-CoA(4-)
9cis,12cis,15cis-octadecatrienoyl-CoA(4-)
alpha-linolenoyl-coenzyme A(4-)

> <IntEnz Database Links>
EC 1.14.19.3

> <PubChem Database Links>
163626756

> <Rhea Database Links>
RHEA:36523
RHEA:36891
RHEA:36895
RHEA:44936
RHEA:46620
RHEA:47144

> <Last Modified>
10 Mar 2014

$$$$

  Marvin  06281311162D          

 69 71  0  0  1  0            999 V2000
   13.5695   -2.3611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9021   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146   -3.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2346   -2.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4896   -3.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7995   -3.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -6.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -6.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949   -6.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -6.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -5.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949   -5.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -4.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -4.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -3.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -3.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -3.1019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7086   -2.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -2.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2166   -2.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666   -2.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916   -3.5144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0416   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416   -3.5144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3916   -2.6894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416   -2.6894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4500   -2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0046   -3.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1796   -4.6382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8296   -4.6382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0046   -4.6382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.0046   -5.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3541   -2.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9673   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6897   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6817   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9673   -3.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5102   -1.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3963   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6819   -3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3963   -3.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1107   -2.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758   -6.3931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1337   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4193   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903   -7.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8482   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8482  -10.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5626  -10.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2771  -10.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9916  -10.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060  -10.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060   -9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205   -8.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205   -8.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060   -7.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9916   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2771   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5626   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8482   -9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1338   -8.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 25  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
  8 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 48  1  0  0  0  0
 49 54  1  0  0  0  0
 68 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 54  1  0  0  0  0
 68 69  1  0  0  0  0
M  CHG  4  27  -1  29  -1  34  -1  35  -1
M  END
> <ChEBI ID>
CHEBI:74265

> <ChEBI Name>
(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)

> <Star>
3

> <Definition>
An acyl-CoA(4<minus/>) obtained by deprotonation of the phosphate and diphosphate OH groups of (8<stereo>Z</stereo>,11<stereo>Z</stereo>,14<stereo>Z</stereo>,17<stereo>Z</stereo>)-icosatetraenoyl-CoA.

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12

> <InChI>
InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1

> <InChIKey>
PLHICYKOPITJJT-QWOXCLFSSA-J

> <Formulae>
C41H62N7O17P3S

> <Charge>
-4

> <Mass>
1049.95400

> <IUPAC Names>
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}

> <Synonyms>
(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA
(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA(4-)
(8Z,11Z,14Z,17Z)-eicosatetraenoyl-coenzyme A(4-)
(8Z,11Z,14Z,17Z)-icosatetraenoyl-coenzyme A(4-)

> <IntEnz Database Links>
EC 1.14.19.44

> <PubChem Database Links>
163626953

> <Rhea Database Links>
RHEA:36883
RHEA:36887
RHEA:37007
RHEA:39455
RHEA:39571
RHEA:46420

> <Last Modified>
31 Mar 2015

$$$$

  Marvin  07101314272D          

 10  9  0  0  0  0            999 V2000
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  1  2  1  0  0  0  0
 10  2  1  0  0  0  0
  3  8  2  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <ChEBI ID>
CHEBI:74414

> <ChEBI Name>
3-ureidoisobutyrate(1-)

> <Star>
3

> <Definition>
A monocarboxylic acid anion that is the conjugate base of 3-ureidoisobutyric acid, obtained by deprotonation of the carboxy group.

> <SMILES>
CC(CNC(N)=O)C([O-])=O

> <InChI>
InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1

> <InChIKey>
PHENTZNALBMCQD-UHFFFAOYSA-M

> <Formulae>
C5H9N2O3

> <Charge>
-1

> <Mass>
145.13660

> <IUPAC Names>
3-(carbamoylamino)-2-methylpropanoate

> <Synonyms>
3-ureidoisobutyrate

> <PubChem Database Links>
163725653

> <Rhea Database Links>
RHEA:37335
RHEA:37339

> <Last Modified>
22 Jul 2013

$$$$

  Marvin  08301311382D          

 24 23  0  0  1  0            999 V2000
    7.7824   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4969   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3219   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2903   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7192   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4337   -8.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4337   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1482   -9.2656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7824  -10.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679  -11.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824  -11.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074  -11.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3219  -11.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364  -11.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508  -11.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4653  -11.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798  -11.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679  -10.5031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3535  -10.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390  -10.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 22  1  0  0  0  0
 22 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <ChEBI ID>
CHEBI:75230

> <ChEBI Name>
12(R)-HPETE(1-)

> <Star>
3

> <Definition>
A hydroperoxy fatty acid anion that is the conjugate base of 12(<stereo>R</stereo>)-HPETE, obtained by deprotonation of the carboxy group.

> <SMILES>
CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O

> <InChI>
InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1

> <InChIKey>
ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M

> <Formulae>
C20H31O4

> <Charge>
-1

> <Mass>
335.45770

> <IUPAC Names>
(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate

> <Synonyms>
(5Z,8Z,10E,12R,14Z)-12-hydroperoxyeicosatetraenoate

> <IntEnz Database Links>
EC 4.2.1.152
EC 5.4.4.7

> <PubChem Database Links>
163835628

> <Rhea Database Links>
RHEA:37939
RHEA:37943
RHEA:41336

> <Last Modified>
20 Oct 2014

$$$$

  Mrv0541 02201409422D          

 26 28  0  0  1  0            999 V2000
   11.9747   -6.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6023   -6.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   -6.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2555   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3340   -6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6821   -7.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5322   -6.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -7.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   -5.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0794   -6.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4693   -7.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769   -6.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1335   -7.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1731   -7.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -6.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482   -6.7265    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091   -6.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947   -6.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5769   -6.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947   -5.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -7.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -7.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4319   -7.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  5  9  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
> <ChEBI ID>
CHEBI:77028

> <ChEBI Name>
L-adenosylselenohomocysteine

> <Star>
3

> <Definition>
A selenoamino acid that is <stereo>L</stereo>-selenomethionine in which the methyl group attached to the selenium is replaced by a 5'-adenosyl group.

> <InChIKey>
UVSMMLABJBJNGH-WFMPWKQPSA-N

> <SMILES>
N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O

> <InChI>
InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <Formulae>
C14H20N6O5Se

> <Charge>
0

> <Mass>
431.31000

> <IUPAC Names>
5'-Se-[(3S)-3-amino-3-carboxypropyl]-5'-selenoadenosine

> <Synonyms>
Se-Adenosyl-L-selenohomocysteine
Se-Adenosylselenohomocysteine

> <KEGG COMPOUND Database Links>
C05692

> <PubChem Database Links>
223442635

> <Last Modified>
04 Aug 2014

$$$$

  Mrv0541 02281416552D          

 21 20  0  0  0  0            999 V2000
   16.4237   -6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7050   -7.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9948   -6.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2762   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5660   -6.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8473   -7.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -6.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4184   -7.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -7.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   -6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606   -7.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504   -6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -6.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965   -8.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -7.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   -7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233   -7.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4322   -5.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1339   -7.1988    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
  2 16  1  0  0  0  0
  6 17  1  0  0  0  0
 10 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
M  CHG  1  21  -1
M  END
> <ChEBI ID>
CHEBI:77268

> <ChEBI Name>
pristanate

> <Star>
3

> <Definition>
A methyl-branched fatty acid anion that is the conjugate base of pristanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O

> <InChI>
InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1

> <InChIKey>
PAHGJZDQXIOYTH-UHFFFAOYSA-M

> <Formulae>
C19H37O2

> <Charge>
-1

> <Mass>
297.49640

> <IUPAC Names>
2,6,10,14-tetramethylpentadecanoate

> <Synonyms>
2,6,10,14-tetramethylpentadecanoate

> <PubChem Database Links>
223442778

> <Rhea Database Links>
RHEA:40415
RHEA:44016
RHEA:47264

> <PubMed Citation Links>
17613526

> <Last Modified>
23 Feb 2015

$$$$

  Mrv0541 04161412192D          

 13 12  0  0  0  0            999 V2000
    0.7749   -1.3318    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7749   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.5068    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    1.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.0943    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  3   1   1   5  -1  13  -1
M  END
> <ChEBI ID>
CHEBI:77612

> <ChEBI Name>
cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-)

> <Star>
3

> <Definition>
A dicarboxylic acid anion that is the major structure at pH 7.3 of <stereo>cis</stereo>,<stereo>cis</stereo>-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid

> <SMILES>
[NH3+]\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O

> <InChI>
InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4-

> <InChIKey>
KACPVQQHDVBVFC-OIFXTYEKSA-M

> <Formulae>
C7H6NO5

> <Charge>
-1

> <Mass>
184.12680

> <IUPAC Names>
(2Z)-2-azaniumyl-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate

> <Synonyms>
(2Z)-2-ammonio-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate
cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate

> <IntEnz Database Links>
EC 1.13.11.6

> <PubChem Database Links>
223443076

> <Rhea Database Links>
RHEA:17953
RHEA:25147

> <Last Modified>
17 Apr 2014

$$$$

  Mrv0541 04161416422D          

 11 10  0  0  0  0            999 V2000
    8.0278   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133   -4.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133   -3.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -5.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422   -4.3462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5988   -4.7587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3133   -1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -2.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   7  -1   8   1
M  END
> <ChEBI ID>
CHEBI:77634

> <ChEBI Name>
2-aminomuconic 6-semialdehyde zwitterion

> <Star>
3

> <Definition>
An amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of 2-aminomuconic 6-semialdehyde; major species at pH 7.3.

> <SMILES>
[NH3+]\C(=C\C=C/C=O)C([O-])=O

> <InChI>
InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+

> <InChIKey>
QCGTZPZKJPTAEP-REDYYMJGSA-N

> <Formulae>
C6H7NO3

> <Charge>
0

> <Mass>
141.12470

> <IUPAC Names>
(2E,4Z)-2-azaniumyl-6-oxohexa-2,4-dienoate

> <Synonyms>
(2E,4Z)-2-ammonio-6-oxohexa-2,4-dienoate
2-aminomuconate 6-semialdehyde

> <IntEnz Database Links>
EC 1.13.11.74
EC 1.13.11.n1
EC 1.2.1.32
EC 4.1.1.45

> <PubChem Database Links>
223443097

> <Rhea Database Links>
RHEA:14469
RHEA:16557
RHEA:26305

> <UniProt Database Links>
O33477
O33478
Q9KWS5

> <Last Modified>
06 Jun 2014

$$$$

  Marvin  11181017092D          

 18 17  0  0  0  0            999 V2000
    3.8058  -21.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058  -21.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912  -20.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912  -22.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768  -21.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768  -21.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348  -21.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348  -21.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202  -20.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202  -22.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638  -21.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638  -21.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492  -20.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492  -22.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3782  -20.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3782  -22.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927  -21.0277    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3782  -19.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  CHG  1  17  -1
M  END
> <ChEBI ID>
CHEBI:7896

> <ChEBI Name>
hexadecanoate

> <Star>
3

> <Definition>
A long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3.

> <Secondary ChEBI ID>
CHEBI:231736

> <InChI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1

> <InChIKey>
IPCSVZSSVZVIGE-UHFFFAOYSA-M

> <SMILES>
CCCCCCCCCCCCCCCC([O-])=O

> <Formulae>
C16H31O2

> <Charge>
-1

> <Mass>
255.41610

> <IUPAC Names>
hexadecanoate

> <Synonyms>
1-hexyldecanoate
1-pentadecanecarboxylate
CH3-[CH2]14-COO(-)
Hexadecanoic acid, ion(1-)
hexadecanoate
n-hexadecanoate
n-hexadecoate
palmitate
pentadecanecarboxylate

> <Beilstein Registry Numbers>
3589907

> <CAS Registry Numbers>
143-20-4

> <Gmelin Registry Numbers>
344266

> <BioModels Database Links>
BIOMD0000000469
BIOMD0000000470
BIOMD0000000471
BIOMD0000000472
BIOMD0000000473

> <IntEnz Database Links>
EC 1.11.1.3
EC 1.14.13.205
EC 3.1.1.21
EC 3.1.1.63
EC 3.1.1.64
EC 3.1.2.14
EC 3.1.2.2
EC 3.1.2.22

> <PubChem Database Links>
99437361

> <Rhea Database Links>
RHEA:13933
RHEA:16645
RHEA:19233
RHEA:19697
RHEA:21508
RHEA:23960
RHEA:30127
RHEA:30751
RHEA:31775
RHEA:33543
RHEA:33547
RHEA:33739
RHEA:33755
RHEA:38419
RHEA:38427
RHEA:38551
RHEA:38783
RHEA:38847
RHEA:38891
RHEA:39831
RHEA:39959
RHEA:39963
RHEA:40199
RHEA:40435
RHEA:40487
RHEA:40507
RHEA:40571
RHEA:40627
RHEA:40635
RHEA:40659
RHEA:40679
RHEA:40683
RHEA:40687
RHEA:40691
RHEA:40695
RHEA:40699
RHEA:40703
RHEA:40707
RHEA:40727
RHEA:40751
RHEA:40755
RHEA:40759
RHEA:40891
RHEA:40903
RHEA:40943
RHEA:40971
RHEA:40975
RHEA:40979
RHEA:41063
RHEA:41071
RHEA:41107
RHEA:41187
RHEA:41223
RHEA:41348
RHEA:41384
RHEA:41932
RHEA:43440
RHEA:43708
RHEA:43968
RHEA:43972
RHEA:43980
RHEA:44552
RHEA:45064
RHEA:45132
RHEA:45164
RHEA:45256
RHEA:45472
RHEA:47392
RHEA:49092

> <UniProt Database Links>
A1A4L1
A1C6J8
A1DH66
A1JM47
A2QCH3
A2RRT9
A3LXZ3
A4QTE3
A5DND6
A5E0R1
A5I9H6
A6H757
A6RBW9
A6SG70
A6T684
A6ZLA1
A7F8T1
A7MNQ4
A7TMJ2
A8AJI1
A8GAF7
A8N6B4
A8Q1U2
A9C3R8
B0D8R3
B0XSI3
B2B3L4
B2K0E2
B2VBK5
B2WMJ3
B3LN00
B4EYA9
C0PW57
C1D6F2
C6C6T1
C6CNE4
C6DIA0
C7BTJ1
C9XYQ1
D0FUE8
D0KD36
D0ZCI3
D2AA19
D2C1B0
D2T3S6
D2TMR7
D3HNB4
D4GM10
D4HYT3
D4I8K8
D5B7J8
D5T5P7
D6DRS2
E0J1Q4
E0SLJ5
E0T5K2
E3DK69
E3G4M5
E8Y6Y6
F2EP14
F4JGP6
F4JIP6
F4LAC2
G8BAW7
O00154
O08336
O15530
O22898
O34653
O35114
O35448
O42881
O55137
O55171
O55173
O57229
O59747
O70276
O70489
O75608
O77821
O81117
O81445
O88267
O88531
O93274
O95372
O95445
O95864
P03384
P03385
P03386
P03387
P03388
P03390
P03391
P04116
P04502
P06445
P06752
P07988
P08359
P08360
P0CD76
P0CL94
P0CL95
P0CR34
P0CR35
P10269
P10349
P10404
P10959
P11261
P11268
P12003
P14630
P15073
P15285
P15781
P15782
P17129
P18206
P19215
P21138
P21415
P21436
P21443
P21445
P21625
P22355
P23728
P26234
P26803
P26804
P27615
P28793
P30706
P31791
P31794
P34079
P37001
P38286
P38298
P41903
P45478
P45479
P49753
P50405
P50897
P53264
P54178
P55052
P70470
P80250
P80547
P85972
P97823
P98188
P9WI27
P9WIK6
P9WIK7
P9WIK8
P9WIK9
P9WQ37
Q02357
Q02928
Q04615
Q0CY11
Q0T6N3
Q0TK50
Q0U3N7
Q10245
Q12354
Q14032
Q16518
Q1C8Y7
Q1CH24
Q1DNC5
Q1H2L0
Q1JQA0
Q1RET8
Q20390
Q27ID8
Q28175
Q29550
Q2F7I8
Q2F7J1
Q2H1V7
Q2LE37
Q2NSM3
Q2UET3
Q324S0
Q39513
Q39639
Q3MHR0
Q3UFF7
Q3UUI3
Q3ZUY0
Q42713
Q43307
Q43822
Q43869
Q498S8
Q4I8Q4
Q4P622
Q4PID3
Q4WCX7
Q4X117
Q54CM0
Q54T49
Q55FK4
Q566R0
Q59V93
Q5AGD1
Q5ASI2
Q5B0R9
Q5PM92
Q5R894
Q5R8C0
Q5R8C2
Q5RBR7
Q5RCN6
Q5SKN9
Q5T1C6
Q5TCH4
Q5VWZ2
Q5X0J3
Q5X966
Q5ZZI5
Q61091
Q63276
Q64559
Q64727
Q6BIG0
Q6BSS8
Q6CGL4
Q6CHP1
Q6CJK6
Q6CVS4
Q6DAS8
Q6FRM0
Q6FW75
Q6GLK2
Q6GNY7
Q6PBW5
Q6PCJ9
Q6Q2Z6
Q6US81
Q6ZUV0
Q6ZWL3
Q750X7
Q75A60
Q7N3D3
Q7RYE5
Q7VUS0
Q7W4D1
Q7WFT9
Q83LW9
Q86TX2
Q86YN6
Q88QS0
Q8AXN9
Q8BFP9
Q8BP40
Q8BWN8
Q8D091
Q8FJZ7
Q8HXW6
Q8LAS7
Q8LCS8
Q8LKS5
Q8LPS1
Q8N1Q8
Q8N9L9
Q8SPK0
Q8SPK1
Q8XBR9
Q8Z8I4
Q8ZR06
Q91V12
Q91X34
Q91ZQ5
Q93K12
Q93MW7
Q949X0
Q94CD1
Q99190
Q9C7W4
Q9CAP8
Q9CQJ0
Q9DBW0
Q9FF86
Q9H461
Q9HFJ5
Q9JK42
Q9NPH0
Q9QYL8
Q9QYR7
Q9QYR9
Q9SGH6
Q9SJD4
Q9SJE2
Q9SQI3
Q9SUC5
Q9T009
Q9T0A0
Q9TTC0
Q9TVB8
Q9UJM8
Q9ULC5
Q9UMR5
Q9UP65
Q9VKH6
Q9W3C7
Q9WTL7
Q9WU19
Q9XIA9
Q9XT71
Q9YGX2
Q9YI25
Q9Z1R3
Q9Z2A0

> <Last Modified>
21 Jan 2016

$$$$

  Mrv0541 04131516152D          

 30 29  0  0  1  0            999 V2000
   19.6219   -5.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6180   -6.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3418   -5.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9057   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3340   -6.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -5.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0541   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3340   -7.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1856   -6.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4734   -5.1632    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.7703   -6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4864   -6.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2025   -6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9187   -6.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6309   -6.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3472   -6.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0595   -6.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7756   -6.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7810   -5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0703   -5.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3524   -5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419   -5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3441   -4.3478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.0598   -3.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6308   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3441   -3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238   -5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2130   -5.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4949   -5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7841   -5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2  10  -1  23   1
M  END
> <ChEBI ID>
CHEBI:84644

> <ChEBI Name>
O-octadecanoyl-L-carnitine

> <Star>
3

> <Definition>
An <element>O</element>-acyl-<stereo>L</stereo>-carnitine in which the acyl group is specified as stearoyl (octadecanoyl).

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <InChI>
InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1

> <InChIKey>
FNPHNLNTJNMAEE-HSZRJFAPSA-N

> <Formulae>
C25H49NO4

> <Charge>
0

> <Mass>
427.66090

> <IUPAC Names>
(3R)-3-(octadecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <Synonyms>
(-)-Stearoylcarnitine
(R)-octadecanoylcarnitine
(R)-stearoylcarnitine
Acylcarnitine C18:0
L-Stearoylcarnitine
O-octadecanoyl-(R)-carnitine
O-octadecanoyl-R-carnitine
O-stearoyl-L-carnitine
Octadecanoylcarnitine
Stearoylcarnitine

> <CAS Registry Numbers>
1976-27-8

> <LIPID MAPS instance Database Links>
LMFA07070008

> <PubChem Database Links>
242084153

> <Rhea Database Links>
RHEA:44840

> <PubMed Citation Links>
20538056

> <Last Modified>
28 Apr 2015

$$$$

  Mrv0541 04141514442D          

 21 20  0  0  1  0            999 V2000
    9.3197  -35.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3158  -36.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395  -35.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6036  -35.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874  -35.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8836  -36.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715  -35.1082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0418  -34.2929    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7574  -33.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286  -33.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418  -33.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303  -36.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448  -36.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303  -37.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593  -36.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738  -36.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883  -36.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6028  -36.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3172  -36.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7448  -35.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6028  -35.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  2   7  -1   8   1
M  END
> <ChEBI ID>
CHEBI:84843

> <ChEBI Name>
(R)-2,6-dimethylheptanoylcarnitine

> <Star>
3

> <Definition>
An optically active form of 2,6-dimethylheptanoylcarnitine having (<stereo>R</stereo>)-configuration.

> <SMILES>
CC(C)CCCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <InChI>
InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/t13?,14-/m1/s1

> <InChIKey>
QBYXBONNCVATNQ-ARLHGKGLSA-N

> <Formulae>
C16H31NO4

> <Charge>
0

> <Mass>
301.42160

> <IUPAC Names>
(3R)-3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <Synonyms>
2,6-dimethylheptanoyl-L-carnitine
2,6-dimethylheptanoylcarnitine
O-2,6-dimethylheptanoyl-(R)-carnitine

> <PubChem Database Links>
242084179

> <Rhea Database Links>
RHEA:45004

> <PubMed Citation Links>
23485643

> <Last Modified>
14 Apr 2015

$$$$

 
 
 17 16  0  0  1  0  0  0  0  0999 V2000
   24.5488  -21.2830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3381  -21.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5488  -19.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7593  -21.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1216  -21.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3381  -23.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3381  -19.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9699  -21.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9109  -21.9848    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   22.1216  -19.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3381  -17.7857    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   28.1806  -21.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3972  -21.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6078  -21.9848    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   30.6053  -23.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0308  -21.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9587  -22.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  9  1  0     0  0
  7 10  2  0     0  0
  7 11  1  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 14 16  1  0     0  0
  1  3  1  1     0  0
 14 17  1  0     0  0
M  CHG  1  14   1
M  END
> <ChEBI ID>
CHEBI:8551

> <ChEBI Name>
Protein N6,N6,N6-trimethyl-L-lysine

> <Star>
2

> <SMILES>
C[N+](C)(C)CCCC[C@H](NC([*])=O)C(=O)N[*]

> <Formulae>
C10H20N3O2R2

> <Synonyms>
Protein N6,N6,N6-trimethyl-L-lysine

> <KEGG COMPOUND Database Links>
C05546

> <PubChem Database Links>
223440770

> <Last Modified>
27 Jan 2016

$$$$

 
 
 16 15  0  0  1  0  0  0  0  0999 V2000
   20.9351  -16.8588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7246  -17.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9351  -15.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1454  -17.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5081  -16.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7246  -18.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7246  -14.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3559  -16.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2976  -17.5605    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   18.5081  -15.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7246  -13.3619    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   24.5664  -17.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7828  -16.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9933  -17.5605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2058  -16.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9933  -18.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  1     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  9  1  0     0  0
  7 10  2  0     0  0
  7 11  1  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
M  END
> <ChEBI ID>
CHEBI:8552

> <ChEBI Name>
Protein N6,N6-dimethyl-L-lysine

> <Star>
2

> <SMILES>
CN(C)CCCC[C@H](NC([*])=O)C(=O)N[*]

> <Synonyms>
Protein N6,N6-dimethyl-L-lysine

> <KEGG COMPOUND Database Links>
C05545

> <PubChem Database Links>
223440771

> <Last Modified>
27 Jan 2016

$$$$

  Ketcher 07161514212D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
   -1.3216    1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -4.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    1.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    1.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 28 30  1  0     0  0
 30 26  1  0     0  0
 30  1  1  0     0  0
 28  2  1  0     0  0
 28  3  1  0     0  0
 26  4  1  0     0  0
  1  5  1  0     0  0
  2  6  2  0     0  0
  2  7  1  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
 14 16  1  6     0  0
  3  4  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 26 18  1  0     0  0
 18 17  1  6     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
 24 22  1  0     0  0
 22 21  1  0     0  0
 22 23  1  0     0  0
 24 25  1  6     0  0
 26 27  1  6     0  0
 28 29  1  6     0  0
 30 31  1  1     0  0
 22 32  1  0     0  0
M  END
> <ChEBI ID>
CHEBI:86319

> <ChEBI Name>
25-hydroxyvitamin D2

> <Star>
3

> <Definition>
A hydroxycalciol that is vitamin D<smallsub>2</smallsub> in which the hydrogen at position 25 has been replaced by a hydroxy group.

> <SMILES>
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <InChI>
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

> <InChIKey>
KJKIIUAXZGLUND-ICCVIKJNSA-N

> <Formulae>
C28H44O2

> <Charge>
0

> <Mass>
412.64780

> <IUPAC Names>
(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-3,25-diol

> <Synonyms>
(1S,3Z)-3-{2-[(3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
25-Hydroxycalciferol
25-Hydroxyvitamin D
25-hydroxyergocalciferol
25-hydroxyvitamin D2
9,10-Secoergosta-5,7,10(19),22-tetraene-3b,25-diol
9,10-secoergosta-5,7,10(19),22-tetraene-3beta,25-diol
ercalcidiol

> <CAS Registry Numbers>
21343-40-8

> <LIPID MAPS instance Database Links>
LMST03010030

> <PubChem Database Links>
252162448

> <Rhea Database Links>
RHEA:46580
RHEA:49048

> <PubMed Citation Links>
15465040
15702407
227368
25125396
25211403
25403087
25575651
25587834
25729734
25845705
25967149
26025465
26054580
26059899
6977006

> <Last Modified>
23 Oct 2015

$$$$

  Mrv0541 02231218182D          

 17 18  0  0  0  0            999 V2000
    0.6332   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -1.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -1.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00027

> <GENERIC_NAME>
Tetrahydrobiopterin

> <SYNONYMS>
(1R,2S)-(2-Amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-1,2-propandiol;2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-5,6,7,8-Tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone;2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-Pteridinone;5,6,7,8-Erythro-tetrahydrobiopterin;5,6,7,8-Tetra-H-biopterin;5,6,7,8-Tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone;5,6,7,8-Tetrahydrobiopterin;L-Erythro-2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinon;Tetra-H-biopterin;Tetra-hydro-biopterin;Tetrahydrobiopterin

> <CHEMICAL_FORMULA>
C9H15N5O3

> <MOLECULAR_WEIGHT>
241.2471

> <EXACT_MASS>
241.117489371

> <IUPAC_NAME>
2-amino-6-(1,2-dihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one

> <TRADITIONAL_IUPAC_NAME>
BH4

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)

> <INCHI_KEY>
InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N

> <SMILES>
CC(O)C(O)C1CNC2=C(N1)C(=O)NC(N)=N2

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
11.12

> <JCHEM_BASIC_PKA>
4.61

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-1.8

> <JCHEM_LOGP>
-2.3

> <ALOGPS_LOGS>
-2.1

> <JCHEM_POLARIZABILITY>
23.53

> <JCHEM_POLAR_SURFACE_AREA>
132

> <JCHEM_REFRACTIVITY>
68.63

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
2.03 g/L

$$$$

  Mrv0541 02231218182D          

 17 18  0  0  0  0            999 V2000
    0.6257    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    1.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -0.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    1.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00038

> <GENERIC_NAME>
Dihydrobiopterin

> <SYNONYMS>
(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin;(S-(R*,S*))-2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-Pteridinone;2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-Pteridinone;2-Amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-Pteridinone;6,7-Dihydrobiopterin;7,8-Dihydro-L-biopterin;7,8-Dihydrobiopterin;BH2;Dihydrobiopterin;L-Erythro-1-(2-amino-7,8-dihydro-4-hydroxy-6-pteridinyl)-1,2-Propanediol;L-Erythro-7,8-Dihydrobiopterin;L-Erythro-Dihydrobiopterin;L-Erythro-q-Dihydrobiopterin;Quinoid-dihydrobiopterin;Quinonoid dihydrobiopterin

> <CHEMICAL_FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <IUPAC_NAME>
2-amino-6-(1,2-dihydroxypropyl)-3,4,7,8-tetrahydropteridin-4-one

> <TRADITIONAL_IUPAC_NAME>
2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-3H-pteridin-4-one

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)

> <INCHI_KEY>
InChIKey=FEMXZDUTFRTWPE-UHFFFAOYSA-N

> <SMILES>
CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
10.81

> <JCHEM_BASIC_PKA>
3.67

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-1.6

> <JCHEM_LOGP>
-1.9

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
23.04

> <JCHEM_POLAR_SURFACE_AREA>
132.33

> <JCHEM_REFRACTIVITY>
68.31

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.63 g/L

$$$$

  Mrv0541 02231218182D          

  8  7  0  0  0  0            999 V2000
   -1.4289   -0.4678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0553    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3020    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <HMDB_ID>
HMDB00043

> <GENERIC_NAME>
Betaine

> <SYNONYMS>
(Carboxymethyl)trimethylammonium hydroxide inner salt;(Trimethylammonio)acetate;1-Carboxy-N,N,N-trimethyl-Methanaminium;1-Carboxy-N,N,N-trimethyl-Methanaminium hydroxide;1-Carboxy-N,N,N-trimethylmethanaminium inner salt;a-Earleine;Abromine;alpha-Earleine;Aminocoat;Betafin;Betafin BCR;Betafin BP;Betaine;Cystadane;Ektasolve EE;FinnStim;Glycine betaine;Glycocoll betaine;Glycylbetaine;Greenstim;Loramine AMB 13;Loramine AMB-13;Lycine;N,N,N-Trimethylglycine;Oxyneurine;Rubrine C;Trimethylaminoacetate;Trimethylaminoacetic acid;Trimethylbetaine Glycine;Trimethylglycine;Trimethylglycocoll

> <CHEMICAL_FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <IUPAC_NAME>
2-(trimethylazaniumyl)acetate

> <TRADITIONAL_IUPAC_NAME>
betaine

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

> <INCHI_KEY>
InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N

> <SMILES>
C[N+](C)(C)CC([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_ACIDIC_PKA>
2.26

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-2.7

> <JCHEM_LOGP>
-4.5

> <ALOGPS_LOGS>
-2

> <JCHEM_POLARIZABILITY>
12.11

> <JCHEM_POLAR_SURFACE_AREA>
40.13

> <JCHEM_REFRACTIVITY>
52.82

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.86 g/L

$$$$

  Mrv0541 02231218182D          

 19 21  0  0  0  0            999 V2000
    3.0342    0.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8568   -0.2623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6105   -0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -0.6748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0561   -1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8648    0.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -0.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00050

> <GENERIC_NAME>
Adenosine

> <SYNONYMS>
1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose;1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose;6-Amino-9beta-D-ribofuranosyl-9H-purine;6-Amino-9beta-delta-ribofuranosyl-9H-purine;9-beta-D-Arabinofuranosyladenine;9-beta-D-Ribofuranosidoadenine;9-beta-D-Ribofuranosyl-9H-purin-6-amine;9-beta-D-Ribofuranosyladenine;9-beta-delta-Arabinofuranosyladenine;9-beta-delta-Ribofuranosidoadenine;9-beta-delta-Ribofuranosyl-9H-purin-6-amine;9-beta-delta-Ribofuranosyladenine;9beta-D-ribofuranosyl-9H-Purin-6-amine;9beta-D-Ribofuranosyladenine;9beta-delta-ribofuranosyl-9H-Purin-6-amine;9beta-delta-Ribofuranosyladenine;Adenine nucleoside;Adenine riboside;Adenine-9beta-D-Ribofuranoside;Adenine-9beta-delta-Ribofuranoside;Adenocard;Adenocor;Adenoscan;Adenosin;b-D-Adenosine;beta-Adenosine;beta-D-Adenosine;beta-delta-Adenosine;Boniton;Myocol;Nucleocardyl;Sandesin

> <CHEMICAL_FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <IUPAC_NAME>
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <TRADITIONAL_IUPAC_NAME>
adenosine

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
12.45

> <JCHEM_BASIC_PKA>
4.99

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-1.2

> <JCHEM_LOGP>
-2.1

> <ALOGPS_LOGS>
-1.3

> <JCHEM_POLARIZABILITY>
25.04

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
63.2

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
14 g/L

$$$$

  Mrv0541 04141315292D          

 11 10  0  0  1  0            999 V2000
   13.4523   -8.6342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7377   -9.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798   -9.0467    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5944   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088   -9.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5724   -9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -7.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5807  -10.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377   -9.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088   -9.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <HMDB_ID>
HMDB00062

> <GENERIC_NAME>
L-Carnitine

> <SYNONYMS>
(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate;(-)-carnitine;(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide;(R)-carnitine;(S)-carnitine;1-Carnitine;3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium;3-Hydroxy-4-trimethylammoniobutanoate;3-Hydroxy-4-trimethylammoniobutanoic acid;Bicarnesine;Carniking;Carniking 50;Carnilean;Carnipass;Carnipass 20;Carnitene;Carnitine;Carnitor;D-Carnitine;delta-Carnitine;DL-carnitine;gamma-Trimethyl-ammonium-beta-hydroxybutirate;gamma-Trimethyl-beta-hydroxybutyrobetaine;gamma-Trimethyl-hydroxybutyrobetaine;Karnitin;L-(-)-Carnitine;L-Carnitine;L-gamma-Trimethyl-beta-hydroxybutyrobetaine;Levocarnitina;Levocarnitine;Levocarnitinum;R-(-)-3-Hydroxy-4-trimethylaminobutyrate;Vitamin BT

> <CHEMICAL_FORMULA>
C7H15NO3

> <MOLECULAR_WEIGHT>
161.1989

> <EXACT_MASS>
161.105193351

> <IUPAC_NAME>
(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

> <TRADITIONAL_IUPAC_NAME>
L-carnitine

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N

> <SMILES>
C[N+](C)(C)C[C@H](O)CC([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
4.2

> <JCHEM_BASIC_PKA>
-3.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-2.9

> <JCHEM_LOGP>
-4.9

> <ALOGPS_LOGS>
-1.6

> <JCHEM_POLARIZABILITY>
16.9

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
63.49

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
5.33 g/L

$$$$

  Mrv0541 02231218192D          

  9  9  0  0  0  0            999 V2000
   12.8612  -10.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5757  -11.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0047  -10.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2902   -9.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2902  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0047   -8.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7191   -9.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7191  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5757  -10.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00070

> <GENERIC_NAME>
Pipecolic acid

> <SYNONYMS>
()-Piperidine-2-carboxylic acid;(+/-)-2-Piperidinecarboxylate;(+/-)-2-Piperidinecarboxylic acid;(+/-)-Pipecolate;(+/-)-Pipecolic acid;(+/-)-Pipecolinate;(+/-)-Pipecolinic acid;(.+/-.)-2-Piperidinecarboxylic acid;(RS)-2-Piperidinecarboxylate;(RS)-2-Piperidinecarboxylic acid;.alpha.-Pipecolinic acid;2-Carboxypiperidine;2-Pipecolinic acid;2-Piperidinecarboxylate;2-Piperidinecarboxylic acid;2-Piperidinylcarboxylic acid;a-Pipecolinate;a-Pipecolinic acid;Acide pipecolique;Acide piperidine-carboxylique-2;alpha-Pipecolinate;alpha-Pipecolinic acid;Dihydrobaikiane;DL-2-Piperidinecarboxylate;DL-2-Piperidinecarboxylic acid;DL-Homoproline;DL-Pipecolate;DL-Pipecolic acid;DL-Pipecolinate;DL-Pipecolinic acid;Hexahydro-2-picolinate;Hexahydro-2-picolinic acid;Hexahydropicolinate;Hexahydropicolinic acid;Homoproline;Pipecolate;Pipecolic acid;Pipecolic acid free base;Pipecolinate;Pipecolinic acid;Piperidine-2-carboxylic acid;Piperolinate;Piperolinic acid

> <CHEMICAL_FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <IUPAC_NAME>
piperidine-2-carboxylic acid

> <TRADITIONAL_IUPAC_NAME>
pipecolic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)

> <INCHI_KEY>
InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N

> <SMILES>
OC(=O)C1CCCCN1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
2.06

> <JCHEM_BASIC_PKA>
10.39

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-2.2

> <JCHEM_LOGP>
-2.1

> <ALOGPS_LOGS>
0.09

> <JCHEM_POLARIZABILITY>
13.47

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
32.67

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
158 g/L

$$$$

  Mrv0541 02231218192D          

 21 24  0  0  1  0            999 V2000
   12.3074  -10.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3690   -8.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3437  -12.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9827  -11.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3046  -10.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6761   -9.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9464   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6684  -10.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5854   -9.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9333  -12.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5723  -11.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618  -12.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8502  -10.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4892  -10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0788  -10.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0903   -9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4399  -11.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3568   -9.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5229  -12.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2160   -8.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 19  2  1  1  0  0  0
  3 12  2  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00077

> <GENERIC_NAME>
Dehydroepiandrosterone

> <SYNONYMS>
(+)-Dehydroisoandrosterone;(3-beta)-3-Hydroxyandrost-5-en-17-one;(3beta)-3-hydroxy-Androst-5-en-17-one;(3beta,16alpha)-3,16-dihydroxy-androst-5-en-17-one;17-Chetovis;17-Hormoforin;3-beta-Hydroxy-5-androsten-17-one;3-beta-Hydroxyandrost-5-en-17-one;3b-Hydroxy-D5-androsten-17-one;3b-Hydroxyandrost-5-en-17-one;3beta-hydroxy-5-androsten-17-one;3beta-hydroxy-Androst-5-en-17-one;3beta-Hydroxy-D5-androsten-17-one;3beta-Hydroxyandrost-5-en-17-one;5,6-Dehydroisoandrosterone;5,6-Didehydroisoandrosterone;5-Androsten-3-beta-ol-17-one;5-Androsten-3b-ol-17-one;5-Androsten-3beta-ol-17-one;5-Dehydro-Epiandrosterone;5-Dehydroepiandrosterone;Andrestenol;Androst-5-ene-3b-ol-17-one;Androst-5-ene-3beta-ol-17-one;Androsten-3beta-ol-17-one;Androstenolone;Astenile;D5-Androsten-3b-ol-17-one;D5-Androsten-3beta-ol-17-one;Deandros;Dehydro-epi-androsterone;Dehydroepiandrosterone;Dehydroisoandrosterone;Diandron;Diandrone;Hydroxyandrostenone;Prasterona;Prasterone;Prasteronum;Prestara;Psicosterone;trans-Dehydroandrosterone

> <CHEMICAL_FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <IUPAC_NAME>
(2R,5S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

> <TRADITIONAL_IUPAC_NAME>
(2R,5S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=FMGSKLZLMKYGDP-INNQQZFDSA-N

> <SMILES>
C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
18.2

> <JCHEM_BASIC_PKA>
-1.4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.36

> <ALOGPS_LOGS>
-3.8

> <JCHEM_POLARIZABILITY>
33.2

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.66

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
0.044 g/L

$$$$

  Mrv0541 02231218202D          

 16 15  0  0  0  0            999 V2000
    2.2539   -0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.9207    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0789   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <HMDB_ID>
HMDB00086

> <GENERIC_NAME>
Glycerophosphocholine

> <SYNONYMS>
2-[[(2,3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-Ethanaminium inner salt;a-Glycerophosphorylcholine;a-Glycerylphosphorylcholine;alpha-Glycerophosphorylcholine;alpha-Glycerylphosphorylcholine;Choline Alfoscerate;Choline glycerophosphate;Glycerol 3-phosphocholine;Glycerol phosphorylcholine;Glycerol-3-phosphatidylcholine;Glycerophosphatidylcholine;Glycerophosphocholine;Glycerophosphorylcholine;GPC;GPCho;Hydrogen glycerophosphate Choline;L-alpha-Glycerophosphocholine;L-alpha-Glycerophosphorylcholine;L-alpha-Glycerylphosphorylcholine;L-Choline hydroxide 2,3-dihydroxypropyl hydrogen phosphate inner salt;Sn-Glycero-3-phosphocholine

> <CHEMICAL_FORMULA>
C8H20NO6P

> <MOLECULAR_WEIGHT>
257.2213

> <EXACT_MASS>
257.102823889

> <IUPAC_NAME>
(2-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <TRADITIONAL_IUPAC_NAME>
(2-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <INCHI_IDENTIFIER>
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1

> <INCHI_KEY>
InChIKey=SUHOQUVVVLNYQR-QMMMGPOBSA-N

> <SMILES>
C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](O)CO

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
1.86

> <JCHEM_BASIC_PKA>
-3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-2.6

> <JCHEM_LOGP>
-5.7

> <ALOGPS_LOGS>
-1.5

> <JCHEM_POLARIZABILITY>
24.42

> <JCHEM_POLAR_SURFACE_AREA>
99.05

> <JCHEM_REFRACTIVITY>
68.68

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <ALOGPS_SOLUBILITY>
8.96 g/L

$$$$

  Mrv0541 02231218202D          

  5  4  0  0  0  0            999 V2000
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00115

> <GENERIC_NAME>
Glycolic acid

> <SYNONYMS>
2-Hydroxyacetate;2-Hydroxyacetic acid;a-Hydroxyacetate;a-Hydroxyacetic acid;alpha-Hydroxyacetate;alpha-Hydroxyacetic acid;Glycocide;Glycolate;Glycolic acid;Glycollate;Glycollic acid;GlyPure;GlyPure 70;Hydroxyacetate;Hydroxyacetic acid;Hydroxyethanoate;Hydroxyethanoic acid;Sodium glycolate

> <CHEMICAL_FORMULA>
C2H4O3

> <MOLECULAR_WEIGHT>
76.0514

> <EXACT_MASS>
76.016043994

> <IUPAC_NAME>
2-hydroxyacetic acid

> <TRADITIONAL_IUPAC_NAME>
hydroxyacetic acid

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N

> <SMILES>
OCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
3.53

> <JCHEM_BASIC_PKA>
-3.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-1

> <JCHEM_LOGP>
-1

> <ALOGPS_LOGS>
0.9

> <JCHEM_POLARIZABILITY>
6.2

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
14.35

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
608 g/L

$$$$

  Mrv0541 02231218212D          

 24 27  0  0  0  0            999 V2000
   -2.4762   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1907    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1357    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
  6 21  2  0  0  0  0
 20 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
M  END
> <HMDB_ID>
HMDB00153

> <GENERIC_NAME>
Estriol

> <SYNONYMS>
 16a,17b-Estriol;13b-Methyl-1,3,5(10)-gonatriene-3,16a,17b-triol;16-alpha,17-beta-Estriol;16-alpha,17-beta-Oestriol;16-alpha-Hydroxyestradiol;16a-Estriol;16a-Hydroxyestradiol;16alpha,17beta-Estriol;16alpha,17beta-Oestriol;16alpha-Hydroxy-17beta-estradiol;16alpha-Hydroxyestradiol;16alpha-Hydroxyoestradiol;3,16a,17b-Estriol;3,16a,17b-Trihydroxyestra-1,3,5(10)-triene;3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene;3,16alpha,17beta-Trihydroxyestra-1,3,5(10)-triene;Aacifemine;Colpogyn;Colpovister;Destriol;Deuslon A;Deuslon-A;Estra-1,3,5(10)-triene-3,16a,17b-triol;Estratriol;Estriel;Estriol;Follicular hormone hydrate;Gynasan;Hemostyptanon;Holin V;Hormomed;Incurin;Klimax E;Klimoral;Oekolp;Oestratriol;Oestriol;Oestriolum;Orestin;Orgastyptin;Ortho-Gynest;Ovesterin;Ovestin;Ovestinon;Ovestrion;Ovo-Vinces;Theelol;Tridestrin;Trihydroxyestrin;Triovex

> <CHEMICAL_FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <IUPAC_NAME>
(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,13,14-triol

> <TRADITIONAL_IUPAC_NAME>
estriol

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <SMILES>
[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
10.33

> <JCHEM_BASIC_PKA>
-3.2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.67

> <ALOGPS_LOGS>
-3.4

> <JCHEM_POLARIZABILITY>
33.11

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.27

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
0.12 g/L

$$$$

  Mrv0541 02231218232D          

 20 19  0  0  0  0            999 V2000
    4.5375    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00207

> <GENERIC_NAME>
Oleic acid

> <SYNONYMS>
(9Z)-9-Octadecenoate;(9Z)-9-Octadecenoic acid;(9Z)-Octadecenoate;(9Z)-Octadecenoic acid;(Z)-9-Octadecanoate;(Z)-9-Octadecanoic acid;(Z)-Octadec-9-enoate;(Z)-Octadec-9-enoic acid;9,10-Octadecenoate;9,10-Octadecenoic acid;9-(Z)-Octadecenoate;9-(Z)-Octadecenoic acid;9-Octadecenoate;9-Octadecenoic acid;Century cd fatty acid;cis-9-Octadecenoate;cis-9-Octadecenoic acid;cis-Octadec-9-enoate;cis-Octadec-9-enoic acid;cis-Oleate;cis-Oleic acid;Distoline;Emersol 210;Emersol 211;Emersol 213;Emersol 220 White Oleate;Emersol 220 White Oleic acid;Emersol 221 Low Titer White Oleate;Emersol 221 Low Titer White Oleic acid;Emersol 233ll;Emersol 6321;Emersol 6333 NF;Emersol 7021;Glycon ro;Glycon wo;Groco 2;Groco 4;Groco 5L;Groco 6;Industrene 104;Industrene 105;Industrene 205;Industrene 206;L'Acide oleique;Metaupon;Oelsauere;Oleate;Oleic acid extra pure;Oleinate;Oleinic acid;Pamolyn;Pamolyn 100;Pamolyn 100 FG;Pamolyn 100 FGK;Pamolyn 125;Priolene 6900;Red oil;Tego-oleic 130;Vopcolene 27;Wecoline OO;Z-9-Octadecenoate;Z-9-Octadecenoic acid

> <CHEMICAL_FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.4614

> <EXACT_MASS>
282.255880332

> <IUPAC_NAME>
(9Z)-octadec-9-enoic acid

> <TRADITIONAL_IUPAC_NAME>
oleic acid

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

> <INCHI_KEY>
InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
4.99

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.78

> <ALOGPS_LOGS>
-6.4

> <JCHEM_POLARIZABILITY>
37.09

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <ALOGPS_SOLUBILITY>
1.210E-04 g/L

$$$$

  Mrv0541 02231218232D          

 12 12  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  6  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
  1 11  1  1  0  0  0
  4 12  1  6  0  0  0
M  END
> <HMDB_ID>
HMDB00211

> <GENERIC_NAME>
Myoinositol

> <SYNONYMS>
cis-1,2,3,5-trans-4,6-Cyclohexanehexol;i-Inositol;Iso-Inositol;Meat sugar;Meso-Inositol;MI;Myo-Inositol;Myoinosite;Myoinositol;Phaseomannite;Rat antispectacled eye factor

> <CHEMICAL_FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <IUPAC_NAME>
(1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol

> <TRADITIONAL_IUPAC_NAME>
myo-inositol

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <INCHI_KEY>
InChIKey=CDAISMWEOUEBRE-GPIVLXJGSA-N

> <SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
12.29

> <JCHEM_BASIC_PKA>
-3.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-2.6

> <JCHEM_LOGP>
-3.8

> <ALOGPS_LOGS>
0.43

> <JCHEM_POLARIZABILITY>
16.14

> <JCHEM_POLAR_SURFACE_AREA>
121.38

> <JCHEM_REFRACTIVITY>
35.77

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
485 g/L

$$$$

  Mrv0541 02231218232D          

  9  8  0  0  0  0            999 V2000
   -1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00214

> <GENERIC_NAME>
Ornithine

> <SYNONYMS>
(+)-S-Ornithine;(S)-2,5-Diaminopentanoate;(S)-2,5-Diaminopentanoic acid;(S)-a,D-Diaminovalerate;(S)-a,D-Diaminovaleric acid;(S)-Ornithine;5-Amino-L-Norvaline;L-(-)-Ornithine;L-Ornithine

> <CHEMICAL_FORMULA>
C5H12N2O2

> <MOLECULAR_WEIGHT>
132.161

> <EXACT_MASS>
132.089877638

> <IUPAC_NAME>
(2S)-2,5-diaminopentanoic acid

> <TRADITIONAL_IUPAC_NAME>
L-ornithine

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N

> <SMILES>
NCCC[C@H](N)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
2.67

> <JCHEM_BASIC_PKA>
10.29

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <ALOGPS_LOGP>
-3.6

> <JCHEM_LOGP>
-3.7

> <ALOGPS_LOGS>
0.11

> <JCHEM_POLARIZABILITY>
13.94

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
33.21

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
172 g/L

$$$$

  Mrv0541 02231218232D          

 18 17  0  0  0  0            999 V2000
    4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00220

> <GENERIC_NAME>
Palmitic acid

> <SYNONYMS>
1-Hexyldecanoate;1-Hexyldecanoic acid;1-Pentadecanecarboxylic acid;C16 fatty acid;Cetylic acid;Edenor C16;Emersol 140;Emersol 143;Glycon P-45;Hexadecanoate;Hexadecanoic acid;Hexadecanoic acid palmitic acid;Hexadecoate;Hexadecoic acid;Hexadecylic acid;Hexaectylic acid;Hydrofol;Hydrofol acid 1690;Hystrene 8016;Hystrene 9016;Industrene 4516;Kortacid 1698;Loxiol EP 278;Lunac P 95;Lunac P 95KC;Lunac P 98;N-Hexadecanoate;N-Hexadecanoic acid;N-Hexadecoate;N-Hexadecoic acid;Palmitate;Palmitic acid;Palmitinate;Palmitinic acid;Palmitinsaeure;Palmitoate;Palmitoic acid;PAM;Pentadecanecarboxylate;Pentadecanecarboxylic acid;PLM;Prifac 2960;Prifrac 2960;Pristerene 4934;Univol U332

> <CHEMICAL_FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <IUPAC_NAME>
hexadecanoic acid

> <TRADITIONAL_IUPAC_NAME>
palmitic acid

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <INCHI_KEY>
InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
4.95

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
6.26

> <ALOGPS_LOGS>
-5.8

> <JCHEM_POLARIZABILITY>
34.37

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
77.08

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <ALOGPS_SOLUBILITY>
4.070E-04 g/L

$$$$

  Mrv0541 02231218242D          

  8  7  0  0  0  0            999 V2000
   11.8291  -13.0248    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5436  -12.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146  -13.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4166  -12.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2416  -13.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6871  -13.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2581  -13.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9725  -12.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00224

> <GENERIC_NAME>
O-Phosphoethanolamine

> <SYNONYMS>
2-Amino-Ethanol dihydrogen phosphate;2-Amino-Ethanol dihydrogen phosphate (ester);2-Amino-Ethanol phosphate;2-Aminoethanol O-phosphate;2-Aminoethyl dihydrogen phosphate;2-Aminoethyl dihydrogen phosphate (ACD/Name 4.0);2-Aminoethyl phosphate;Colamine acid phosphate;Colamine phosphate;Colamine phosphoric acid;Colaminephosphoric acid;Colaminphosphoric acid;EAP;Ethanolamine acid phosphate;Ethanolamine O-phosphate;Ethanolamine phosphate;Mono(2-aminoethyl) phosphate;Monoaminoethyl phosphate;O-Phosphocolamine;O-Phosphoethanolamine;O-Phosphorylethanolamine;OPE;PETN;Phosphoethanolamine;Phosphonoethanolamine;Phosphoric acid 2-aminoethyl phenyl ester;Phosphoryethanolamine;Phosphorylethanolamine

> <CHEMICAL_FORMULA>
C2H8NO4P

> <MOLECULAR_WEIGHT>
141.063

> <EXACT_MASS>
141.019094261

> <IUPAC_NAME>
(2-aminoethoxy)phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
2-aminoethoxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)

> <INCHI_KEY>
InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N

> <SMILES>
NCCOP(O)(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
1.54

> <JCHEM_BASIC_PKA>
10.02

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-1.5

> <JCHEM_LOGP>
-2.5

> <ALOGPS_LOGS>
-0.74

> <JCHEM_POLARIZABILITY>
11.12

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
27.08

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
25.8 g/L

$$$$

  Mrv0541 02231218242D          

 22 23  0  0  0  0            999 V2000
    1.6154    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.0870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0342   -0.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0342   -1.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7017   -1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0053   -2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.9844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2496   -0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -1.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -1.6988    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 20  1  0  0  0  0
M  CHG  2   6   1  18  -1
M  END
> <HMDB_ID>
HMDB00229

> <GENERIC_NAME>
Nicotinamide ribotide

> <SYNONYMS>
3-(Aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium hydroxide inner salt;3-(Aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium inner salt;3-(Aminocarbonyl)-1-(5-O-phosphono-beta-delta-ribofuranosyl)-Pyridinium hydroxide inner salt;3-(Aminocarbonyl)-1-(5-O-phosphono-beta-delta-ribofuranosyl)-Pyridinium inner salt;3-Carbamoyl-1-b-D-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt;3-Carbamoyl-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt;b-D-NMN;b-NMN;beta-delta-NMN;beta-NMN;Nicotinamide D-ribonucleotide;Nicotinamide mononucleotide;Nicotinamide ribonucleoside 5'-phosphate;Nicotinamide ribonucleotide;NMN

> <CHEMICAL_FORMULA>
C11H15N2O8P

> <MOLECULAR_WEIGHT>
334.2192

> <EXACT_MASS>
334.056601978

> <IUPAC_NAME>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <TRADITIONAL_IUPAC_NAME>
nmn zwitterion

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
InChIKey=DAYLJWODMCOQEW-TURQNECASA-N

> <SMILES>
NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
1.21

> <JCHEM_BASIC_PKA>
-2.2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-1.5

> <JCHEM_LOGP>
-6.2

> <ALOGPS_LOGS>
-2

> <JCHEM_POLARIZABILITY>
28.78

> <JCHEM_POLAR_SURFACE_AREA>
166.25

> <JCHEM_REFRACTIVITY>
70.59

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
4.16 g/L

$$$$

  Mrv0541 02231218252D          

 17 18  0  0  1  0            999 V2000
   -0.3657   -0.1346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4244    0.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -0.1173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4492   -0.9005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8148   -0.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00273

> <GENERIC_NAME>
Thymidine

> <SYNONYMS>
1-(2-Deoxy-b-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione;1-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione;1-[4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione;2'-Deoxy-5-methyl-Uridine;2'-Deoxythymidine;5-Methyl-2'-deoxyuridine;5-Methyldeoxyuridine;Deoxyribothymidine;Deoxythymidine;DT;DThyd;Thymidin;Thymidine;Thymine 2-desoxyriboside;Thymine deoxyriboside;Thymine-1 2-deoxy-b-D-Ribofuranoside;Thymine-1 2-deoxy-beta-delta-Ribofuranoside

> <CHEMICAL_FORMULA>
C10H14N2O5

> <MOLECULAR_WEIGHT>
242.2286

> <EXACT_MASS>
242.090271568

> <IUPAC_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <TRADITIONAL_IUPAC_NAME>
thymidine

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
9.96

> <JCHEM_BASIC_PKA>
-3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-1.3

> <JCHEM_LOGP>
-1.1

> <ALOGPS_LOGS>
-0.56

> <JCHEM_POLARIZABILITY>
23.06

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
55.41

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
66.8 g/L

$$$$

  Mrv0541 02231218262D          

 10 10  0  0  0  0            999 V2000
   13.4619   -8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2156   -8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0099   -8.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0099   -9.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945   -8.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8830   -7.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249   -8.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945   -9.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7968   -7.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6367   -8.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB00301

> <GENERIC_NAME>
Urocanic acid

> <SYNONYMS>
3-(1H-Imidazol-4-yl)-2-propenoate;3-(1H-Imidazol-4-yl)-2-propenoic acid;3-(1H-Imidazol-4-yl)acrylate;3-(1H-Imidazol-4-yl)acrylic acid;3-(4-Imidazolyl)acrylate;3-(4-Imidazolyl)acrylic acid;5-Imidazoleacrylate;5-Imidazoleacrylic acid;Imidazole-4-acrylate;Imidazole-4-acrylic acid;Imidazoleacrylic acid;Urocanate;Urocanic acid

> <CHEMICAL_FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.124

> <EXACT_MASS>
138.042927446

> <IUPAC_NAME>
(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid

> <TRADITIONAL_IUPAC_NAME>
trans-urocanic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

> <INCHI_KEY>
InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N

> <SMILES>
OC(=O)\C=C\C1=CNC=N1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
3.85

> <JCHEM_BASIC_PKA>
6.13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-1

> <ALOGPS_LOGS>
-0.51

> <JCHEM_POLARIZABILITY>
13.09

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
35.57

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
42.5 g/L

$$$$

  Mrv0541 02231218272D          

 12 12  0  0  0  0            999 V2000
   16.6363  -14.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0653  -13.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9218  -16.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508  -17.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508  -14.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0653  -14.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6363  -16.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508  -16.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508  -15.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6363  -15.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0653  -16.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0653  -15.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB00318

> <GENERIC_NAME>
3,4-Dihydroxyphenylglycol

> <SYNONYMS>
(3,4-Dihydroxyphenyl)ethylene glycol;1-(3,4-Dihydroxyphenyl)-1,2-ethanediol;3,4-Dihydroxyphenethyl glycol;3,4-Dihydroxyphenylethyl glycol;3,4-Dihydroxyphenylethyleneglycol;4-(1,2-Dihydroxyethyl)-1,2-benzenediol;DHPG;DL-3,4-Dihydroxyphenylglycol;DOPEG

> <CHEMICAL_FORMULA>
C8H10O4

> <MOLECULAR_WEIGHT>
170.1626

> <EXACT_MASS>
170.057908808

> <IUPAC_NAME>
4-(1,2-dihydroxyethyl)benzene-1,2-diol

> <TRADITIONAL_IUPAC_NAME>
3,4-dihydroxyphenylglycol

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2

> <INCHI_KEY>
InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N

> <SMILES>
OCC(O)C1=CC(O)=C(O)C=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
9.21

> <JCHEM_BASIC_PKA>
-3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.032

> <ALOGPS_LOGS>
-1

> <JCHEM_POLARIZABILITY>
16.57

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
42.8

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
16.7 g/L

$$$$

  Mrv0541 02231218282D          

 21 24  0  0  1  0            999 V2000
    8.5107   -5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -8.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -7.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -8.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572   -6.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764   -5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582   -7.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902   -8.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478   -7.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   -7.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7508   -6.8457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2736   -6.1728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4861   -6.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1711   -8.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758   -6.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376   -5.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  2 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
 14  4  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 10  1  0  0  0  0
 15  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  6  0  0  0
M  END
> <HMDB_ID>
HMDB00356

> <GENERIC_NAME>
17-Epiestriol

> <SYNONYMS>
16a,17a-Estriol;16a-Hydroxy-17a-estradiol;17-Epi-Estriol;17a-Estriol;Estra-1,3,5(10)-triene-3,16a,17a-triol

> <CHEMICAL_FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <IUPAC_NAME>
(13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol

> <TRADITIONAL_IUPAC_NAME>
(13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=PROQIPRRNZUXQM-MAHASAQBSA-N

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1C[C@@H](O)[C@H]2O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
10.33

> <JCHEM_BASIC_PKA>
-3.2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.67

> <ALOGPS_LOGS>
-3.4

> <JCHEM_POLARIZABILITY>
32.85

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.27

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
0.12 g/L

$$$$

  Mrv0541 02231218342D          

 31 33  0  0  1  0            999 V2000
    1.8682   -0.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -1.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3494    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -2.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8720    0.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.8833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2577   -2.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -3.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -3.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -1.6408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    2.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    4.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -2.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    3.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
  5  9  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00536

> <GENERIC_NAME>
Adenylsuccinic acid

> <SYNONYMS>
6-Succino-5'-adenylate;6-Succino-5'-adenylic acid;Adenyl-Succinic acid;Adenylosuccinate;Adenylosuccinic acid;Adenylsuccinate;Adenylsuccinic acid;Aspartyl adenylate;D-Ribofuranosyl)-9H-purin-6-yl];D-Ribofuranosyl-9H-purin-6-yl) mono(dihydrogen phosphate) (ester);N(6)-(1,2-Dicarboxyethyl)-AMP;Succinyl AMP;Succinyladenosine 5'-monophosphate;Succinyladenosine monophosphorate;Succinyladenosine monophosphoric acid

> <CHEMICAL_FORMULA>
C14H18N5O11P

> <MOLECULAR_WEIGHT>
463.2934

> <EXACT_MASS>
463.074042955

> <IUPAC_NAME>
2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <TRADITIONAL_IUPAC_NAME>
adenylosuccinate

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1

> <INCHI_KEY>
InChIKey=OFBHPPMPBOJXRT-DPXQIYNJSA-N

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_ACIDIC_PKA>
1.22

> <JCHEM_BASIC_PKA>
4.58

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
-2

> <JCHEM_LOGP>
-5.3

> <ALOGPS_LOGS>
-2.3

> <JCHEM_POLARIZABILITY>
39.51

> <JCHEM_POLAR_SURFACE_AREA>
246.68

> <JCHEM_REFRACTIVITY>
96.18

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <ALOGPS_SOLUBILITY>
2.38 g/L

$$$$

  Mrv0541 02231218362D          

  4  3  0  0  0  0            999 V2000
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  1   2  -1
M  END
> <HMDB_ID>
HMDB00595

> <GENERIC_NAME>
Hydrogen carbonate

> <SYNONYMS>
Bicarbonate;Bicarbonate (HCO3-);Bicarbonate anion;Bicarbonate ion;Bicarbonate ion (HCO31-);Bicarbonate ions;Carbonate;Carbonate (HCO31-);Carbonate ion (HCO31-);Carbonic acid;Hydrocarbonate(1-);Hydrogen carbonate;Hydrogen carbonate (HCO3-);Hydrogen carbonate anion;Hydrogen carbonate ion;Hydrogen carbonate ion (HCO3-);Hydrogencarbonate;Hydrogentrioxocarbonate;Monohydrogen carbonate

> <CHEMICAL_FORMULA>
CHO3

> <MOLECULAR_WEIGHT>
61.0168

> <EXACT_MASS>
60.992568898

> <IUPAC_NAME>
hydrogen carbonate

> <TRADITIONAL_IUPAC_NAME>
bicarbonate

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1

> <INCHI_KEY>
InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-M

> <SMILES>
OC([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
6.05

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-0.2

> <JCHEM_LOGP>
0.25

> <ALOGPS_LOGS>
0.97

> <JCHEM_POLARIZABILITY>
3.86

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
20.34

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
732 g/L

$$$$

  Mrv0541 02231218402D          

 14 13  0  0  1  0            999 V2000
   21.5646  -18.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8502  -20.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792  -20.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1357  -18.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7081  -19.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7067  -18.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9936  -18.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4212  -20.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5646  -18.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8502  -19.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2792  -19.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1357  -18.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9936  -18.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4212  -19.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00663

> <GENERIC_NAME>
Glucaric acid

> <SYNONYMS>
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid;D-(+)-Saccharate;D-(+)-Saccharic acid;D-Glucarate;D-Glucaric acid;D-Glucosaccharate;D-Glucosaccharic acid;D-Saccharate;D-Saccharic acid;D-Tetrahydroxyadipate;D-Tetrahydroxyadipic acid;DL-glucaric acid;GKR;Glucarate;Glucosaccharic acid;L-Gularate;L-Gularic acid;Saccharic acid;Tetrahydroxyadipic acid

> <CHEMICAL_FORMULA>
C6H10O8

> <MOLECULAR_WEIGHT>
210.1388

> <EXACT_MASS>
210.037567296

> <IUPAC_NAME>
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

> <TRADITIONAL_IUPAC_NAME>
saccharic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1

> <INCHI_KEY>
InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-N

> <SMILES>
O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
2.83

> <JCHEM_BASIC_PKA>
-3.7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-1.8

> <JCHEM_LOGP>
-3.1

> <ALOGPS_LOGS>
-0.52

> <JCHEM_POLARIZABILITY>
16.8

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
38.14

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
63.1 g/L

$$$$

  Mrv0541 02231218412D          

 15 15  0  0  0  0            999 V2000
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00684

> <GENERIC_NAME>
L-Kynurenine

> <SYNONYMS>
(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate;(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid;(S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate;(S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid;3-(3-Hydroxyanthraniloyl)-L-alanine;3-Anthraniloyl-Alanine;3-Anthraniloyl-L-alanine;3-Anthraniloylalanine;3-Hydroxy-L-kynurenine;alpha,2-Diamino-gamma-oxo-Benzenebutanoate;alpha,2-Diamino-gamma-oxo-Benzenebutanoic acid;Dl-Kynurenine;DL-Kynureninefree base;Kynurenin;Kynurenine;Quinurenine

> <CHEMICAL_FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.2139

> <EXACT_MASS>
208.08479226

> <IUPAC_NAME>
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

> <TRADITIONAL_IUPAC_NAME>
L-kynurenine

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N

> <SMILES>
N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
1.19

> <JCHEM_BASIC_PKA>
8.96

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-1.9

> <JCHEM_LOGP>
-1.9

> <ALOGPS_LOGS>
-2.1

> <JCHEM_POLARIZABILITY>
20.59

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
55.05

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
1.67 g/L

$$$$

  Mrv0541 02231218452D          

 11 10  0  0  0  0            999 V2000
   26.0261  -21.4788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7406  -21.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1695  -20.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116  -21.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6136  -20.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5985  -21.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4386  -22.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -22.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4551  -21.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1695  -21.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -21.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00807

> <GENERIC_NAME>
3-Phosphoglyceric acid

> <SYNONYMS>
3-(Dihydrogen phosphate)Glycerate;3-(Dihydrogen phosphate)Glyceric acid;3-Glycerophosphorate;3-Glycerophosphoric acid;3-P-D-Glycerate;3-P-Glycerate;3-Pg;3-PGA;3-Phospho-(R)-glycerate;3-Phospho-D-glycerate;3-Phospho-glycerate;3-Phospho-glyceric acid;3-Phosphoglycerate;3-Phosphoglyceric acid;D-(-)-3-Phosphoglyceric acid;D-Glycerate 3-phosphate;G3P;Glycerate 3-phosphate;Glycerate-3-P;Glyceric acid 3-phosphate;Phosphoglycerate

> <CHEMICAL_FORMULA>
C3H7O7P

> <MOLECULAR_WEIGHT>
186.0572

> <EXACT_MASS>
185.99293909

> <IUPAC_NAME>
2-hydroxy-3-(phosphonooxy)propanoic acid

> <TRADITIONAL_IUPAC_NAME>
3-phosphoglyceric acid

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

> <INCHI_KEY>
InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N

> <SMILES>
OC(COP(O)(O)=O)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
1.3

> <JCHEM_BASIC_PKA>
-4.2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <ALOGPS_LOGP>
-2.3

> <JCHEM_LOGP>
-1.6

> <ALOGPS_LOGS>
-0.95

> <JCHEM_POLARIZABILITY>
13.29

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
31.26

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
21 g/L

$$$$

  Mrv0541 02231218472D          

 14 13  0  0  0  0            999 V2000
    2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  8  1  0  0  0  0
  2  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00868

> <GENERIC_NAME>
Xylulose 5-phosphate

> <SYNONYMS>
D-Xylulose 5-phosphate;D-Xylulose 5-PO4;D-Xylulose-5-P;D-Xylulose-5-phosphate;Xu-5-P;Xylulose 5-phosphate;Xylulose-P;Xylulose-phosphate

> <CHEMICAL_FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <IUPAC_NAME>
{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]oxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]oxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-N

> <SMILES>
OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
1.48

> <JCHEM_BASIC_PKA>
-3.3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-1.8

> <JCHEM_LOGP>
-2.8

> <ALOGPS_LOGS>
-0.95

> <JCHEM_POLARIZABILITY>
18.08

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.47

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
26.1 g/L

$$$$

  Mrv0541 02231218482D          

 36 39  0  0  0  0            999 V2000
    2.8767    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    2.6823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -2.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7560   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -2.6542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6126   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -2.6542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8981   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8559    0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -0.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0974    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -0.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6126   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -1.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3271   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -3.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 23 32  2  0  0  0  0
 27 33  1  6  0  0  0
 14 34  1  1  0  0  0
  8 35  1  6  0  0  0
 12 36  1  1  0  0  0
  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00889

> <GENERIC_NAME>
Tauroursocholic acid

> <SYNONYMS>
Tauroursocholate;Tauroursocholic acid;Ursocholyltaurine

> <CHEMICAL_FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.703

> <EXACT_MASS>
515.291673489

> <IUPAC_NAME>
2-[(4R)-4-[(2S,5R,7S,9S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <TRADITIONAL_IUPAC_NAME>
2-[(4R)-4-[(2S,5R,7S,9S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19?,20?,21+,22+,24?,25+,26-/m1/s1

> <INCHI_KEY>
InChIKey=WBWWGRHZICKQGZ-TZLUGCQQSA-N

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
-1.1

> <JCHEM_BASIC_PKA>
0.28

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.53

> <ALOGPS_LOGS>
-3.8

> <JCHEM_POLARIZABILITY>
57.39

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.19

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
0.077 g/L

$$$$

  Mrv0541 02231218482D          

  9  9  0  0  0  0            999 V2000
    0.2425    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB00898

> <GENERIC_NAME>
1-Methylhistamine

> <SYNONYMS>
1-Methyl-1H-imidazole-4-ethanamine;1-Methyl-4-(2-aminoethyl)imidazole;1-Methyl-4-(b-aminoethyl)imidazole;1-Methyl-4-(beta-aminoethyl)imidazole;1-Methyl-4-histamine;1-Methylhistamine;2-(1-Methyl-1H-imidazol-4-yl)ethanamine;2-(1-Methyl-1H-imidazol-4-yl)ethylamine;4-(2-Aminoethyl)-1-methyl-Imidazole;4-(2-Aminoethyl)-1-methylimidazole;H137;Methylhistamine;N( 1)-Methylhistamine;N(T)-Methylhistamine;N-Methylhistamine;N-Tele-Methylhistamine;N-Telle-methylhistamine;N1-Methylhistamine;NT-methylhistamine;Ntau-Methylhistamine;Tele-methylhistamine

> <CHEMICAL_FORMULA>
C6H11N3

> <MOLECULAR_WEIGHT>
125.1716

> <EXACT_MASS>
125.095297367

> <IUPAC_NAME>
2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine

> <TRADITIONAL_IUPAC_NAME>
tele-methylhistamine

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3

> <INCHI_KEY>
InChIKey=FHQDWPCFSJMNCT-UHFFFAOYSA-N

> <SMILES>
CN1C=NC(CCN)=C1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_BASIC_PKA>
9.57

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.48

> <ALOGPS_LOGS>
-1.4

> <JCHEM_POLARIZABILITY>
14.24

> <JCHEM_POLAR_SURFACE_AREA>
43.84

> <JCHEM_REFRACTIVITY>
36.56

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
5.12 g/L

$$$$

  Mrv0541 02231218512D          

 12 12  0  0  0  0            999 V2000
    9.8950   -6.8097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0700   -6.8097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225   -6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1425   -6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8438   -5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863   -6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2875   -5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   -6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313   -5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4325   -6.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313   -4.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB00962

> <GENERIC_NAME>
Lipoamide

> <SYNONYMS>
1,2-Dithiolane-3-pentanamide;5-(1,2-Dithiolan-3-yl)-pentanamide;5-(1,2-Dithiolan-3-yl)pentanamide;5-(1,2-Dithiolan-3-yl)valeramide;5-(Dithiolan-3-yl)valeramide;alpha-Lipoate;alpha-Lipoic acid;alpha-Lipoic acid amide;Dl-6-Thioctic amide;DL-lipoamide;Lipamide;Lipoacin;Lipoamid;Lipoicin;Lipozyme;Lypoaran;Pathoclon;Thioami;Thioctamid;Thioctamide;Thioctic acid amide;Thioctic acid amide (jan);Thiotomin;Ticolin;Vitamin N

> <CHEMICAL_FORMULA>
C8H15NOS2

> <MOLECULAR_WEIGHT>
205.341

> <EXACT_MASS>
205.059505487

> <IUPAC_NAME>
5-(1,2-dithiolan-3-yl)pentanamide

> <TRADITIONAL_IUPAC_NAME>
lipoamide

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)

> <INCHI_KEY>
InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N

> <SMILES>
NC(=O)CCCCC1CCSS1

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
16.45

> <JCHEM_BASIC_PKA>
-0.58

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
2.3

> <JCHEM_LOGP>
1.31

> <ALOGPS_LOGS>
-3.3

> <JCHEM_POLARIZABILITY>
22.38

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
56.19

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
0.1 g/L

$$$$

  Mrv0541 02231218572D          

 54 56  0  0  1  0            999 V2000
    0.7191    2.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    1.7371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1610    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    2.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.9613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1610    3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    3.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    1.7484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3246    0.9613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    3.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    4.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.2914    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    1.4419    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026   -0.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.9491    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -1.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.9604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -0.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -1.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4592   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -0.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB01166

> <GENERIC_NAME>
3-Hydroxybutyryl-CoA

> <SYNONYMS>
(3R)-3-Hydroxybutanoyl-CoA;(3R)-3-Hydroxybutanoyl-Coenzyme A;(R)-3-Hydroxybutanoyl-CoA;(R)-3-Hydroxybutanoyl-Coenzyme A;(S)-3-hydroxybutanoyl-CoA;(S)-3-hydroxybutanoyl-Coenzyme A;3-Hydroxybutanoyl-CoA;3-Hydroxybutanoyl-coenzyme a;3-Hydroxybutyryl-CoA;3-Hydroxybutyryl-coenzyme A;3-OH-butyryl-CoA;3-OH-butyryl-Coenzyme A;beta-Hydroxybutyryl-CoA;beta-Hydroxybutyryl-Coenzyme A;beta-Hydroxybutyryl-S-CoA;beta-Hydroxybutyryl-S-Coenzyme A;Hydroxy-butyryl-CoA;Hydroxy-butyryl-Coenzyme A

> <CHEMICAL_FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.623

> <EXACT_MASS>
853.151987801

> <IUPAC_NAME>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
InChIKey=QHHKKMYHDBRONY-JYMPOPDUSA-N

> <SMILES>
C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_ACIDIC_PKA>
0.83

> <JCHEM_BASIC_PKA>
4.95

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-7.1

> <ALOGPS_LOGS>
-2.3

> <JCHEM_POLARIZABILITY>
75.89

> <JCHEM_POLAR_SURFACE_AREA>
383.86

> <JCHEM_REFRACTIVITY>
183.03

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <ALOGPS_SOLUBILITY>
4.07 g/L

$$$$

  Mrv0541 02231218592D          

 17 18  0  0  0  0            999 V2000
   -0.6333    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    0.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB01195

> <GENERIC_NAME>
Dyspropterin

> <SYNONYMS>
6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin;6-Pyruvoyl-5,6,7,8-tetrahydropterin;6-Pyruvoyl-tetrahydropterin;6-Pyruvoyltetrahydropterin;Dyspropterin

> <CHEMICAL_FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <IUPAC_NAME>
1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione

> <TRADITIONAL_IUPAC_NAME>
1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)propane-1,2-dione

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)

> <INCHI_KEY>
InChIKey=WBJZXBUVECZHCE-UHFFFAOYSA-N

> <SMILES>
CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(N)=N2

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
11.12

> <JCHEM_BASIC_PKA>
4.63

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-1

> <JCHEM_LOGP>
-1.2

> <ALOGPS_LOGS>
-2.6

> <JCHEM_POLARIZABILITY>
21.98

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
67.02

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
0.65 g/L

$$$$

  Mrv0541 02231218592D          

 53 58  0  0  1  0            999 V2000
   11.0229   -8.9097    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373  -10.1472    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677   -7.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687   -8.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -8.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518  -13.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373   -9.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8808  -12.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373  -10.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373  -12.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4354   -8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -9.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123  -10.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3232  -17.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5623  -10.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7931  -14.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651   -5.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8808  -14.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -4.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -5.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8808  -16.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3327  -14.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   -4.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802  -15.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -6.9821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8402   -7.5953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -6.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5939   -7.2597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3084   -7.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -4.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -4.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663  -13.4473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8808  -13.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663  -12.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1663  -15.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518  -12.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5952  -15.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663  -15.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952  -15.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518  -11.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288  -14.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288  -16.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813  -15.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813  -15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -5.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3327  -16.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802  -15.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684  -14.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684  -16.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 27  4  1  1  0  0  0
 28  5  1  1  0  0  0
  6 31  1  0  0  0  0
 35  7  1  6  0  0  0
 37  9  1  1  0  0  0
 10 44  1  0  0  0  0
 39 11  1  6  0  0  0
 15 50  2  0  0  0  0
 17 51  2  0  0  0  0
 29 18  1  6  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 40  1  0  0  0  0
 20 33  2  0  0  0  0
 20 34  1  0  0  0  0
 21 32  1  0  0  0  0
 21 49  2  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 40  1  0  0  0  0
 23 51  1  0  0  0  0
 24 43  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 34  2  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 41  2  0  0  0  0
 38 45  1  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 50  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 53  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB01197

> <GENERIC_NAME>
FADH

> <SYNONYMS>
1,5-Dihydro-FAD;1,5-Dihydro-P-5-ester with adenosine;1,5-Dihydro-Riboflavin 5'-(trihydrogen diphosphate) P'->5'-ester with adenosine;Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;Adenosine 5'-(trihydrogen pyrophosphate), 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;Adenosine 5'-{3-[D-ribo-5-(7,8-dimethyl-2,4-dioxo-1,2,3,4,5,10-tetrahydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen diphosphate};Adenosine 5-(trihydrogen pyrophosphate);Adenosine pyrophosphate 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;Adenosine pyrophosphate, 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;Adenosine pyrophosphate, 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;Benzo[gr]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv;Benzo[g]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv;Dihydro-FAD;Dihydroflavine-adenine dinucleotide;FADH2;FDA;Flavin adenine dinucleotide (reduced);Flavin adenine dinucleotide reduced;Reduced flavine adenine dinucleotide

> <CHEMICAL_FORMULA>
C27H35N9O15P2

> <MOLECULAR_WEIGHT>
787.5656

> <EXACT_MASS>
787.172784519

> <IUPAC_NAME>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,3H,5H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
InChIKey=YPZRHBJKEMOYQH-UYBVJOGSSA-N

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_ACIDIC_PKA>
1.86

> <JCHEM_BASIC_PKA>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-5.4

> <ALOGPS_LOGS>
-2.5

> <JCHEM_POLARIZABILITY>
72.42

> <JCHEM_POLAR_SURFACE_AREA>
355.76

> <JCHEM_REFRACTIVITY>
188.8

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <ALOGPS_SOLUBILITY>
2.65 g/L

$$$$

  Mrv0541 02231219012D          

 33 36  0  0  1  0            999 V2000
    9.6312  -19.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312  -20.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3457  -20.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603  -20.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0603  -19.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3457  -19.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747  -20.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893  -20.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893  -19.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747  -19.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038  -19.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2038  -18.2518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4893  -17.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747  -18.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885  -19.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734  -18.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885  -17.9969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2425  -17.2149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0468  -17.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6924  -16.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5970  -17.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4012  -17.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9514  -18.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6973  -18.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557  -17.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8005  -17.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898  -17.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603  -18.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898  -19.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192  -20.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457  -21.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578  -21.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337  -21.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 12 27  1  1  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
  2 30  1  1  0  0  0
  3 31  1  0  0  0  0
  4 32  1  6  0  0  0
  3 33  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB01251

> <GENERIC_NAME>
Lanosterin

> <SYNONYMS>
(3 beta)-Lanosta-8,24-dien-3-ol;(3alpha)-4,4,14-trimethyl-Cholesta-8,24-dien-3-ol;(3beta)-Lanosta-8,24-dien-3-ol;(3beta,5alpha)-4,4,14-trimethyl-Cholesta-8,24-dien-3-ol;4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol;Botalan base 138;Lanosta-8,24-dien-3-ol;Lanosta-8,24-dien-3beta-ol;Lanosta-8,24-dienol;Lanosterin;Lanosterol;Lanster

> <CHEMICAL_FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <IUPAC_NAME>
(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <TRADITIONAL_IUPAC_NAME>
lanosterol

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

> <INCHI_KEY>
InChIKey=CAHGCLMLTWQZNJ-BQNIITSRSA-N

> <SMILES>
[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
19.55

> <JCHEM_BASIC_PKA>
-0.81

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
7.71

> <ALOGPS_LOGS>
-6.1

> <JCHEM_POLARIZABILITY>
54.97

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.54

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
3.760E-04 g/L

$$$$

  Mrv0541 02231219012D          

 14 13  0  0  0  0            999 V2000
   10.6672   -6.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672   -5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383   -6.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9528   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383   -5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3817   -5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9528   -7.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9528   -5.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -5.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3817   -4.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948   -5.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -6.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB01268

> <GENERIC_NAME>
4-Fumarylacetoacetic acid

> <SYNONYMS>
(E)-4,6-dioxo-2-Octenedioate;(E)-4,6-dioxo-2-Octenedioic acid;4-Fumaryl-acetoacetate;4-Fumarylacetoacetate;Fumarylacetoacetate;Fumarylacetoacetone

> <CHEMICAL_FORMULA>
C8H8O6

> <MOLECULAR_WEIGHT>
200.1455

> <EXACT_MASS>
200.032087988

> <IUPAC_NAME>
(2E)-4,6-dioxooct-2-enedioic acid

> <TRADITIONAL_IUPAC_NAME>
4-fumarylacetoacetic acid

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+

> <INCHI_KEY>
InChIKey=GACSIVHAIFQKTC-OWOJBTEDSA-N

> <SMILES>
OC(=O)CC(=O)CC(=O)\C=C\C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
3.05

> <JCHEM_BASIC_PKA>
-7.1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.4

> <ALOGPS_LOGS>
-2.1

> <JCHEM_POLARIZABILITY>
17.28

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
44.4

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.65 g/L

$$$$

  Mrv0541 02231219012D          

 55 57  0  0  1  0            999 V2000
    0.3282    2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9299    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0357    2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    3.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1896    0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    2.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2609    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    1.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    2.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.9117    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    1.3602    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    1.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -1.7504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -2.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -1.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.6958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -1.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3899   -0.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -1.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157   -0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB01269

> <GENERIC_NAME>
Methylmalonyl-CoA

> <SYNONYMS>
(R)-methylmalonyl-CoA;(R)-methylmalonyl-Coenzyme A;(S)-2-Methyl-3-Oxopropanoyl-Coa;(S)-methyl-malonyl-CoA;(S)-methyl-malonyl-Coenzyme A;CH3-malonyl-CoA;CH3-malonyl-Coenzyme A;D-Methylmalonyl-CoA;D-Methylmalonyl-Coenzyme A;L-Methylmalonyl-CoA;L-Methylmalonyl-Coenzyme A;Methyl-malonyl-coenzyme A

> <CHEMICAL_FORMULA>
C25H40N7O19P3S

> <MOLECULAR_WEIGHT>
867.607

> <EXACT_MASS>
867.131252359

> <IUPAC_NAME>
(2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid

> <TRADITIONAL_IUPAC_NAME>
(2S)-3-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1

> <INCHI_KEY>
InChIKey=MZFOKIKEPGUZEN-PNEPRAIJSA-N

> <SMILES>
C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_ACIDIC_PKA>
0.82

> <JCHEM_BASIC_PKA>
4.97

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <ALOGPS_LOGP>
-0.6

> <JCHEM_LOGP>
-6.5

> <ALOGPS_LOGS>
-2.4

> <JCHEM_POLARIZABILITY>
75.35

> <JCHEM_POLAR_SURFACE_AREA>
400.93

> <JCHEM_REFRACTIVITY>
183.13

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <ALOGPS_SOLUBILITY>
3.57 g/L

$$$$

  Mrv0541 02231219052D          

 55 57  0  0  1  0            999 V2000
    0.6055    3.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8364    3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4201    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    2.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    4.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    0.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4996    0.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    1.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5553    4.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    3.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    5.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.2725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    1.3397    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -2.0815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -3.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -1.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -2.0360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -2.0360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0285   -0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -1.6273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7400   -2.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 52 54  1  0  0  0  0
 52 55  1  1  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB01356

> <GENERIC_NAME>
2-Methyl-3-hydroxybutyryl-CoA

> <SYNONYMS>
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA;(2S,3S)-3-hydroxy-2-methylbutanoyl-Coenzyme A;(2S,3S)-3-hydroxy-2-methylbutyryl-CoA;(2S,3S)-3-hydroxy-2-methylbutyryl-Coenzyme A;(S)-3-hydroxy-2-methylbutyryl-CoA;(S)-3-hydroxy-2-methylbutyryl-Coenzyme A;2-Methyl-3-hydroxybutyryl-CoA;2-Methyl-3-hydroxybutyryl-Coenzyme A;3-Hydroxy-2-methylbutyryl-CoA;3-Hydroxy-2-methylbutyryl-Coenzyme A

> <CHEMICAL_FORMULA>
C26H44N7O18P3S

> <MOLECULAR_WEIGHT>
867.65

> <EXACT_MASS>
867.167637865

> <IUPAC_NAME>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20?,24+/m0/s1

> <INCHI_KEY>
InChIKey=PEKYNTFSOBAABV-SYASONGASA-N

> <SMILES>
C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_ACIDIC_PKA>
0.83

> <JCHEM_BASIC_PKA>
4.95

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-6.6

> <ALOGPS_LOGS>
-2.3

> <JCHEM_POLARIZABILITY>
77.15

> <JCHEM_POLAR_SURFACE_AREA>
383.86

> <JCHEM_REFRACTIVITY>
187.6

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <ALOGPS_SOLUBILITY>
3.96 g/L

$$$$

  Mrv0541 02231219082D          

  5  4  0  0  0  0            999 V2000
    2.3645    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
M  CHG  3   2  -1   3  -1   4  -1
M  END
> <HMDB_ID>
HMDB01429

> <GENERIC_NAME>
Phosphate

> <SYNONYMS>
NFB Orthophosphate;O-Phosphoric acid;Ortho-phosphate;Orthophosphate (PO43-);Orthophosphate(3-);Phosphate;Phosphate (PO43-);Phosphate anion(3-);Phosphate ion (PO43-);Phosphate ion(3-);Phosphate trianion;Phosphate(3-);Phosphoric acid ion(3-);Pi

> <CHEMICAL_FORMULA>
O4P

> <MOLECULAR_WEIGHT>
94.9714

> <EXACT_MASS>
94.95342

> <IUPAC_NAME>
phosphate

> <TRADITIONAL_IUPAC_NAME>
phosphate

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3

> <INCHI_KEY>
InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-K

> <SMILES>
[O-]P([O-])([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_ACIDIC_PKA>
1.8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_LOGP>
-1

> <JCHEM_POLARIZABILITY>
4.93

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.29

> <JCHEM_ROTATABLE_BOND_COUNT>
0

$$$$

  Mrv0541 02231219082D          

 14 15  0  0  1  0            999 V2000
   -0.0963    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5260    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -0.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  1  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB01430

> <GENERIC_NAME>
L-Dopachrome

> <SYNONYMS>
2-L-Carboxy-2,3-dihydroindole-5,6-quinone;L-Dopachrome

> <CHEMICAL_FORMULA>
C9H7NO4

> <MOLECULAR_WEIGHT>
193.1562

> <EXACT_MASS>
193.037507717

> <IUPAC_NAME>
(2S)-5,6-dioxo-2,4,5,6-tetrahydro-1H-indole-2-carboxylic acid

> <TRADITIONAL_IUPAC_NAME>
(2S)-5,6-dioxo-2,4-dihydro-1H-indole-2-carboxylic acid

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1,3,6,10H,2H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=CKZOQLKEDKSKJR-LURJTMIESA-N

> <SMILES>
OC(=O)[C@H]1NC2=CC(=O)C(=O)CC2=C1

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
3.7

> <JCHEM_BASIC_PKA>
1.79

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.48

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
17.55

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
47.75

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
11.9 g/L

$$$$

  Mrv0541 02231219082D          

 25 25  0  0  1  0            999 V2000
   14.8693   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8693   -8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6539   -8.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1388   -7.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6539   -7.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2019   -6.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9089   -9.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9089   -6.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9638   -7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -7.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -7.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6139   -7.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6139   -6.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4388   -6.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8514   -5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6764   -5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0889   -5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7158   -6.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9708   -5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7778   -5.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0327   -4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -4.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0946   -3.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9016   -3.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5426   -2.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB01442

> <GENERIC_NAME>
Prostaglandin E1

> <SYNONYMS>
(+)-3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-Cyclopentaneheptanoate;(+)-3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-Cyclopentaneheptanoic acid;(-)-3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-Cyclopentaneheptanoate;(-)-3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-Cyclopentaneheptanoic acid;(-)-Prostaglandin E1;(13E)-(15S)-11,15-dihydroxy-9-oxoprost-13-enoate;(13E)-(15S)-11,15-dihydroxy-9-oxoprost-13-enoic acid;(13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprost-13-enoate;(13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprost-13-enoic acid;(13e)-(15S)-11alpha,15-dihydroxy-9-oxoprost-13-enoate;(13e)-(15S)-11alpha,15-dihydroxy-9-oxoprost-13-enoic acid;11,15-Dihydroxy-9-oxoprost-13-en-1-oate;11,15-Dihydroxy-9-oxoprost-13-en-1-oic acid;11,15-Dihydroxy-9-oxoprost-13-en-1-oic acid (ACD/Name 4.0);3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-cyclopentaneheptanoate;3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxo-cyclopentaneheptanoic acid;Alprostadil;Alprostadil Prostoglandin E1;Alprostadil(usan);Befar;Befar (TN);Caverject;EDEX;L-Prostaglandin E1;MUSE;PGE1;Prink;Prink (TN);Prostaglandin E1;Prostin VR

> <CHEMICAL_FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <IUPAC_NAME>
7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

> <TRADITIONAL_IUPAC_NAME>
alprostadil

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
4.35

> <JCHEM_BASIC_PKA>
-1.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.59

> <ALOGPS_LOGS>
-3.6

> <JCHEM_POLARIZABILITY>
42.13

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
98.32

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <ALOGPS_SOLUBILITY>
0.079 g/L

$$$$

  Mrv0541 02231219122D          

 34 37  0  0  1  0            999 V2000
    8.2704   -5.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788   -5.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2704   -6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461   -5.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -6.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668   -3.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -5.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -6.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -6.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1692   -6.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637   -6.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4732   -6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -6.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -6.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -5.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4535   -6.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   -5.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1625   -6.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1513   -7.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8717   -6.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092   -4.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 15  1  0  0  0  0
 20 21  2  0  0  0  0
  3 34  1  1  0  0  0
M  END
> <HMDB_ID>
HMDB01533

> <GENERIC_NAME>
5,10-Methylene-THF

> <SYNONYMS>
(6R)-5,10-methylenetetrahydrofolate;5,10-Methenyltetrahydropteroylglutamate;5,10-Methylene-6-Hydrofolate;5,10-Methylene-6-Hydrofolic acid;5,10-Methylene-THF;5,10-Methylenetetrahydrofolate;5,10-Methylenetetrahydrofolic acid;N5>,N10-methylenetetrahydrofolate

> <CHEMICAL_FORMULA>
C20H23N7O6

> <MOLECULAR_WEIGHT>
457.4399

> <EXACT_MASS>
457.170981503

> <IUPAC_NAME>
2-({4-[(6aR)-3-amino-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <TRADITIONAL_IUPAC_NAME>
2-({4-[(6aR)-3-amino-1-oxo-2H,5H,6H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1

> <INCHI_KEY>
InChIKey=QYNUQALWYRSVHF-PZORYLMUSA-N

> <SMILES>
[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
2.93

> <JCHEM_BASIC_PKA>
4.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-2

> <ALOGPS_LOGS>
-2.8

> <JCHEM_POLARIZABILITY>
46

> <JCHEM_POLAR_SURFACE_AREA>
189.69

> <JCHEM_REFRACTIVITY>
123.96

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
0.82 g/L

$$$$

  Mrv0541 02231219182D          

 18 17  0  0  0  0            999 V2000
   -2.4454    1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.5635    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.6740    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  8 16  1  1  0  0  0
  8 17  1  6  0  0  0
 10 18  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB01981

> <GENERIC_NAME>
(R)-Mevalonic acid-5-pyrophosphate

> <SYNONYMS>
(R)-5-Diphosphomevalonic acid;1,1,3,7-Tetrahydroxy-7-methyl-2,4-Dioxa-1,3-diphosphanonan-9-oate;1,1,3,7-Tetrahydroxy-7-methyl-2,4-Dioxa-1,3-diphosphanonan-9-oic acid;1,1,3,7-Tetrahydroxy-7-methyl-2,4-Dioxa-1,3-diphosphanonan-9-oic acid 1,3-dioxide;5-Pyrophosphomevalonate;5-Pyrophosphomevalonic acid;Mevalonate 5-diphosphate;Mevalonic 5-pyrophosphate;Mevalonic acid 5-diphosphate;Mevalonic acid 5-pyrophosphate;Mevalonic acid pyrophosphate;MVADP;Pyrophosphomevalonate;Pyrophosphomevalonic acid;R-Mevalonic acid-5-Pyrophosphate

> <CHEMICAL_FORMULA>
C6H14O10P2

> <MOLECULAR_WEIGHT>
308.1169

> <EXACT_MASS>
308.006219692

> <IUPAC_NAME>
(3S)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid

> <TRADITIONAL_IUPAC_NAME>
(3S)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=SIGQQUBJQXSAMW-LURJTMIESA-N

> <SMILES>
C[C@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
1.78

> <JCHEM_BASIC_PKA>
-2.9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <ALOGPS_LOGP>
-1.2

> <JCHEM_LOGP>
-1.6

> <ALOGPS_LOGS>
-1.6

> <JCHEM_POLARIZABILITY>
23.59

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
56.26

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <ALOGPS_SOLUBILITY>
8.26 g/L

$$$$

  Mrv0541 02231219192D          

 53 55  0  0  1  0            999 V2000
   12.8179   -5.3302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9860  -11.2510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0463  -12.2089    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7277  -12.9039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7927  -11.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794  -11.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2999  -12.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8126  -13.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1589  -10.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2612  -12.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6429  -12.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5484  -12.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7594  -10.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8094  -15.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8739  -14.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8131  -12.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8313  -11.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9071  -12.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6121   -8.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4915   -6.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4582   -5.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2523   -8.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1317   -7.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6064  -18.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1015  -16.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1015  -17.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -17.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6064  -15.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1191  -10.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3124   -9.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0716   -6.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9258  -10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8782   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -8.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1066  -13.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1920   -8.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9463  -10.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2920   -9.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6974   -3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3577  -15.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3600  -13.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1428  -15.0333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1442  -14.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0589   -9.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9384   -7.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112   -5.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577   -4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6064  -17.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3209  -16.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3209  -17.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5830  -16.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -16.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 46  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  2  0  0  0  0
  6 32  1  0  0  0  0
  7 35  1  0  0  0  0
 43  8  1  1  0  0  0
 13 30  1  0  0  0  0
 42 14  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 19 44  2  0  0  0  0
 20 45  2  0  0  0  0
 21 46  2  0  0  0  0
 22 34  1  0  0  0  0
 22 44  1  0  0  0  0
 23 33  1  0  0  0  0
 23 45  1  0  0  0  0
 24 49  1  0  0  0  0
 40 25  1  6  0  0  0
 25 50  1  0  0  0  0
 25 52  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  2  0  0  0  0
 27 49  1  0  0  0  0
 27 53  2  0  0  0  0
 28 50  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 44  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 41 35  1  6  0  0  0
 36 45  1  0  0  0  0
 39 47  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB02009

> <GENERIC_NAME>
Crotonoyl-CoA

> <SYNONYMS>
2-Butenoyl-CoA;2-Butenoyl-Coenzyme A;But-2-enoyl-CoA;But-2-enoyl-Coenzyme A;Crotonyl-coenzyme A;S-But-2-enoylcoenzyme A;trans-But-2-enoyl-CoA;trans-But-2-enoyl-Coenzyme A

> <CHEMICAL_FORMULA>
C25H40N7O17P3S

> <MOLECULAR_WEIGHT>
835.608

> <EXACT_MASS>
835.141423115

> <IUPAC_NAME>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-but-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-but-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
InChIKey=KFWWCMJSYSSPSK-BOGFJHSMSA-N

> <SMILES>
C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_ACIDIC_PKA>
0.83

> <JCHEM_BASIC_PKA>
4.95

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-5.6

> <ALOGPS_LOGS>
-2.4

> <JCHEM_POLARIZABILITY>
73.19

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
182.53

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <ALOGPS_SOLUBILITY>
3.67 g/L

$$$$

  Mrv0541 02231219202D          

 54 56  0  0  1  0            999 V2000
   20.9180   -4.9743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.0863  -10.8952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.1466  -11.8532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.8281  -12.5482    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.8930  -11.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2797  -10.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4002  -12.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9130  -13.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2592  -10.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3615  -12.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6488  -12.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7433  -11.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8596  -10.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9098  -15.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9743  -14.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9134  -11.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9317  -11.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0075  -12.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7123   -8.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5917   -6.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5583   -5.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3525   -8.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2319   -6.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7067  -18.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2019  -15.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2019  -17.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9923  -16.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7067  -15.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2194   -9.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4127   -9.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1717   -5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0261   -9.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9783   -5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0989   -7.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2069  -12.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2922   -7.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3923   -8.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0465  -10.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4109   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7975   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4581  -14.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4604  -13.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.2432  -14.6776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2446  -13.8526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.1591   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0386   -6.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1113   -4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8578   -4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511   -3.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7067  -17.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4212  -15.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4212  -16.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6834  -16.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9923  -15.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 47  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  2  0  0  0  0
  6 32  1  0  0  0  0
  7 35  1  0  0  0  0
 44  8  1  1  0  0  0
 13 30  1  0  0  0  0
 43 14  1  1  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 19 45  2  0  0  0  0
 20 46  2  0  0  0  0
 21 47  2  0  0  0  0
 22 34  1  0  0  0  0
 22 45  1  0  0  0  0
 23 33  1  0  0  0  0
 23 46  1  0  0  0  0
 24 50  1  0  0  0  0
 41 25  1  6  0  0  0
 25 51  1  0  0  0  0
 25 53  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  2  0  0  0  0
 27 50  1  0  0  0  0
 27 54  2  0  0  0  0
 28 51  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 45  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 42 35  1  6  0  0  0
 36 46  1  0  0  0  0
 39 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB02054

> <GENERIC_NAME>
Tiglyl-CoA

> <SYNONYMS>
(E)-2-Methylcrotonoyl-CoA;(E)-2-Methylcrotonoyl-Coenzyme A;2-Methylbut-2-enoyl-CoA;2-Methylbut-2-enoyl-Coenzyme A;2-Methylcrotanoyl-CoA;2-Methylcrotanoyl-Coenzyme A;2-Methylcrotonoyl-CoA;2-Methylcrotonoyl-Coenzyme A;2-Methylcrotonyl-CoA;2-Methylcrotonyl-Coenzyme A;Methylcrotonoyl-CoA;Methylcrotonoyl-Coenzyme A;Methylcrotonyl-CoA;Methylcrotonyl-Coenzyme A;Tigloyl-CoA;Tigloyl-Coenzyme A;Tiglyl-CoA;Tiglyl-coenzyme A;trans-2-Methylbut-2-enoyl-CoA;trans-2-Methylbut-2-enoyl-Coenzyme A

> <CHEMICAL_FORMULA>
C26H42N7O17P3S

> <MOLECULAR_WEIGHT>
849.635

> <EXACT_MASS>
849.157073179

> <IUPAC_NAME>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
InChIKey=PMWATMXOQQZNBX-APMDNKNFSA-N

> <SMILES>
C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_ACIDIC_PKA>
0.83

> <JCHEM_BASIC_PKA>
4.95

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-5.2

> <ALOGPS_LOGS>
-2.4

> <JCHEM_POLARIZABILITY>
75.7

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
186.89

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <ALOGPS_SOLUBILITY>
3.56 g/L

$$$$

  Mrv0541 02231219202D          

  9  8  0  0  0  0            999 V2000
   27.9132   -3.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1988   -4.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6263   -4.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4842   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3408   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7698   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0553   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6277   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9132   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB02064

> <GENERIC_NAME>
N-Acetylputrescine

> <SYNONYMS>
Acetylputrescine;Monoacetylputrescine;N-(4-Aminobutyl)acetamide

> <CHEMICAL_FORMULA>
C6H14N2O

> <MOLECULAR_WEIGHT>
130.1882

> <EXACT_MASS>
130.11061308

> <IUPAC_NAME>
N-(4-aminobutyl)acetamide

> <TRADITIONAL_IUPAC_NAME>
N-acetylputrescine

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

> <INCHI_KEY>
InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N

> <SMILES>
CC(=O)NCCCCN

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
16.48

> <JCHEM_BASIC_PKA>
9.9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1

> <ALOGPS_LOGS>
0.04

> <JCHEM_POLARIZABILITY>
15.28

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
36.82

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
141 g/L

$$$$

  Mrv0541 02231219232D          

 63 63  0  0  0  0            999 V2000
   -7.5019    8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    9.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    8.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    6.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -8.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  2 11  1  0  0  0  0
  4 13  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 16 54  1  0  0  0  0
 20 55  1  0  0  0  0
 24 56  1  0  0  0  0
 28 57  1  0  0  0  0
 32 58  1  0  0  0  0
 36 59  1  0  0  0  0
 40 60  1  0  0  0  0
 44 61  1  0  0  0  0
 48 62  1  0  0  0  0
 52 63  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB02139

> <GENERIC_NAME>
Ubisemiquinone

> <SYNONYMS>
Coenzyme Q10 semiquinone;Ubisemiquinone

> <CHEMICAL_FORMULA>
C59H90O4

> <MOLECULAR_WEIGHT>
863.3435

> <EXACT_MASS>
862.683911368

> <IUPAC_NAME>
2-[(2E,6E,10E,14E,18E,22E,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <TRADITIONAL_IUPAC_NAME>
2-[(2E,6E,10E,14E,18E,22E,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30-,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+

> <INCHI_KEY>
InChIKey=ACTIUHUUMQJHFO-NBZSDRGLSA-N

> <SMILES>
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_BASIC_PKA>
-4.7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
17.16

> <ALOGPS_LOGS>
-6.7

> <JCHEM_POLARIZABILITY>
111.43

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
286.61

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <ALOGPS_SOLUBILITY>
1.930E-04 g/L

$$$$

  Mrv0541 02231219232D          

  5  4  0  0  0  0            999 V2000
   16.2523   -9.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6648  -10.5419    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9504  -10.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0773  -11.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3793  -10.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB02142

> <GENERIC_NAME>
Phosphoric acid

> <SYNONYMS>
Acide phosphorique (FRENCH);Acido fosforico [Italian];Acidum phosphoricum;Diphosphate tetrasodium;Fosforzuuroplossingen [Dutch];Marphos;NFB;Ortho- phosphoric acid;Orthophosphoric acid;Phosphoric acid (ACD/Name 4.0);Phosphorsaeure;Phosphorsaeureloesungen [German];Sodium Pyrophosphate;Sodium pyrophosphate decahydrate;Sodium pyrophosphate decahydrate BioChemica;Sonac;Tetra-Sodium pyrophosphate;Tetrasodium pyrophosphate 10-hydrate;Tetrasodium Pyrophosphate Decahydrate;White phosphoric acid

> <CHEMICAL_FORMULA>
H3O4P

> <MOLECULAR_WEIGHT>
97.9952

> <EXACT_MASS>
97.976895096

> <IUPAC_NAME>
phosphoric acid

> <TRADITIONAL_IUPAC_NAME>
phosphoric acid

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)

> <INCHI_KEY>
InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-N

> <SMILES>
OP(O)(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
1.8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_LOGP>
-1

> <JCHEM_POLARIZABILITY>
5.81

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
14.65

> <JCHEM_ROTATABLE_BOND_COUNT>
0

$$$$

  Mrv0541 02231219262D          

 18 19  0  0  1  0            999 V2000
   29.0166   -5.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5845   -6.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6753   -6.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2463   -3.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6753   -3.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1273   -3.9334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1273   -5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9608   -5.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3037   -5.2223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.5876   -5.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3069   -4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8747   -5.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8747   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9608   -4.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3897   -4.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6753   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3897   -5.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8709   -5.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
  3 16  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB02215

> <GENERIC_NAME>
4a-Carbinolamine tetrahydrobiopterin

> <SYNONYMS>
1,3,5-Benzenetriol;1,3,5-Trihydroxybenzene;1,3,5-Trihydroxybenzene anhydrate;1,3,5-Trihydroxybenzene anhydrous;1,3,5-Trihydroxybenzene dihydrate;1.3.5-Trihydroxybenzene;4a-Carbinolamine tetrahydrobiopterin;4a-Hydroxy-BH4;Phloroglucin;Phloroglucinol;Phloroglucinol 2-Hydrate;Phloroglucinol anhydrous;Phloroglucinol dihydrate

> <CHEMICAL_FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <IUPAC_NAME>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one

> <TRADITIONAL_IUPAC_NAME>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-6,7-dihydro-1H-pteridin-4-one

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
InChIKey=ZHQJVZLJDXWFFX-RPDRRWSUSA-N

> <SMILES>
[H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
7.69

> <JCHEM_BASIC_PKA>
1.82

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-1.4

> <JCHEM_LOGP>
-2

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
22.77

> <JCHEM_POLAR_SURFACE_AREA>
132.66

> <JCHEM_REFRACTIVITY>
57.03

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.45 g/L

$$$$

  Mrv0541 02231219352D          

 19 19  0  0  0  0            999 V2000
   -0.3572    0.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    0.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8803    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  2  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB02817

> <GENERIC_NAME>
N-Acetylglucosamine 6-phosphate

> <SYNONYMS>
Glcnac6P

> <CHEMICAL_FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <IUPAC_NAME>
{[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1

> <INCHI_KEY>
InChIKey=BRGMHAYQAZFZDJ-PVFLNQBWSA-N

> <SMILES>
CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
1.23

> <JCHEM_BASIC_PKA>
-0.79

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-2

> <JCHEM_LOGP>
-3.3

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
25.69

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.9

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
17.6 g/L

$$$$

  Mrv0541 02231219442D          

 92103  0  0  1  0            999 V2000
   10.4158  -12.5175    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    9.5308  -11.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308  -13.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3307  -11.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107  -13.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484  -18.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6657  -14.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1557  -10.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6333  -18.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795  -20.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3194  -21.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6151  -14.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9560   -8.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6333  -20.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0845  -17.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9606   -9.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9705  -11.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258  -16.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5606  -16.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894  -20.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745  -21.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845  -17.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845  -19.7080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046  -22.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3444  -19.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246  -19.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646  -20.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046  -17.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8722   -9.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  1  0  0  0
 17 33  1  6  0  0  0
 19 34  1  6  0  0  0
 20 35  1  0  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
 22 38  1  1  0  0  0
 23 39  1  0  0  0  0
 24 40  1  1  0  0  0
 24 41  1  6  0  0  0
 25 42  1  6  0  0  0
 27 43  1  6  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  2  0  0  0  0
 48 31  1  1  0  0  0
 32 49  1  0  0  0  0
 34 50  1  0  0  0  0
 36 51  1  0  0  0  0
 37 52  1  0  0  0  0
 40 53  1  0  0  0  0
 42 54  1  0  0  0  0
 43 55  1  0  0  0  0
 46 56  2  0  0  0  0
 47 57  1  0  0  0  0
 48 58  1  0  0  0  0
 48 59  1  0  0  0  0
 49 60  1  0  0  0  0
 49 61  2  0  0  0  0
 50 62  1  0  0  0  0
 51 63  1  0  0  0  0
 51 64  2  0  0  0  0
 52 65  1  0  0  0  0
 53 66  1  0  0  0  0
 53 67  2  0  0  0  0
 54 68  1  0  0  0  0
 55 69  1  0  0  0  0
 56 70  1  0  0  0  0
 58 71  1  0  0  0  0
 58 72  1  1  0  0  0
 73 59  1  0  0  0  0
 62 74  1  0  0  0  0
 62 75  2  0  0  0  0
 65 76  1  0  0  0  0
 65 77  2  0  0  0  0
 68 78  1  0  0  0  0
 68 79  2  0  0  0  0
 69 80  1  0  0  0  0
 69 81  2  0  0  0  0
 71 82  1  1  0  0  0
 73 83  1  6  0  0  0
 76 84  1  0  0  0  0
 82 85  1  0  0  0  0
 83 86  1  0  0  0  0
 84 87  1  0  0  0  0
 85 88  1  0  0  0  0
 85 89  1  0  0  0  0
 85 90  2  0  0  0  0
 87 91  1  6  0  0  0
  7  9  1  0  0  0  0
 11 20  2  0  0  0  0
 13 23  1  0  0  0  0
 14 26  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 47 56  1  0  0  0  0
 71 73  1  0  0  0  0
 87 88  1  0  0  0  0
  1 92  1  1  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  CHG  1   1   1
M  END
> <HMDB_ID>
HMDB03458

> <GENERIC_NAME>
Aquacobalamin

> <SYNONYMS>
Aquacob(III)alamin;Aquocobalamin;Aquocobalamin hydroxide;Aquocobalamine;Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide Vitamin-B12a

> <CHEMICAL_FORMULA>
C62H90CoN13O15P

> <MOLECULAR_WEIGHT>
1347.3631

> <EXACT_MASS>
1346.574895981

> <IUPAC_NAME>
(10S,12R,13S,17R,23R,24R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-1,15,46-trihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2$l^{4},9,19,26,43$l^{4},44$l^{4},45$l^{4}-heptaaza-15$l^{5}-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3(8),4,6,27,29(44),32,34(45),37,39(43)-decaen-1-ylium

> <TRADITIONAL_IUPAC_NAME>
(10S,12R,13S,17R,23R,24R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-1,15,46-trihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2$l^{4},9,19,26,43$l^{4},44$

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1

> <INCHI_KEY>
InChIKey=YOZNUFWCRFCGIH-UVKKECPRSA-L

> <SMILES>
C(C(N)=O)C[C@H]1[C@@](C2=C(C)C3=[N]4[C@]([C@@](CC(N)=O)([C@@H]3CCC(N)=O)C)(C3[C@H](CC(N)=O)[C@@]5(C6=C(C)C7=[N]8[Co+]4([N]4=CN([C@H]9O[C@@H]([C@@H](OP(O[C@@H](CNC(CC5)=O)C)(O)=O)[C@H]9O)CO)C5=C4C=C(C(=C5)C)C)([N]2=C1C=C8C(C)(C)[C@@H]7CCC(N)=O)(N36)O)C)C)(CC(N)=O)C

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <ALOGPS_LOGP>
1.09

> <ALOGPS_LOGS>
-4.9

> <JCHEM_POLARIZABILITY>
135.41

> <JCHEM_POLAR_SURFACE_AREA>
496.64

> <JCHEM_REFRACTIVITY>
352.14

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <ALOGPS_SOLUBILITY>
0.018 g/L

$$$$

  Mrv0541 02231219452D          

 36 39  0  0  1  0            999 V2000
   23.4310  -13.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1635  -16.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7415  -16.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7127  -11.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2275  -13.2791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3546  -11.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0347  -13.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0982  -12.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2910  -12.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5413  -12.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8037  -10.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1906  -13.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0174  -14.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1906  -14.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0110  -15.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4761  -13.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4894  -16.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4575  -16.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9711  -14.0632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4761  -15.5520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7618  -15.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0043  -16.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1906  -15.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7618  -14.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7486  -16.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2327  -16.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2464  -15.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4644  -15.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4526  -14.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9711  -15.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1618  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7133  -13.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1179  -16.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4684  -14.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0069  -17.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7338  -15.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 17  2  1  6  0  0  0
 18  3  1  6  0  0  0
  4 31  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  6  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 14 12  1  1  0  0  0
 15 13  1  1  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 32  1  6  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  1  0  0  0
 21 24  1  0  0  0  0
 21 34  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  1  0  0  0
 23 30  1  0  0  0  0
 23 36  1  6  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB03533

> <GENERIC_NAME>
3a,7a,12a-Trihydroxy-5b-cholestan-26-al

> <SYNONYMS>
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanal;3,7,12-Trihydroxycholestan-26-al;3-alpha-7-alpha-12-alpha-Trihydroxy-5-beta-cholestan-26-al;3alpha,7-alpha,12alpha-Trihydroxy-5beta-cholestan-26-al

> <CHEMICAL_FORMULA>
C27H46O4

> <MOLECULAR_WEIGHT>
434.6517

> <EXACT_MASS>
434.33960996

> <IUPAC_NAME>
(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanal

> <TRADITIONAL_IUPAC_NAME>
(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanal

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=USFJGINJGUIFSY-XZULNKEGSA-N

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
16.07

> <JCHEM_BASIC_PKA>
-0.16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.76

> <ALOGPS_LOGS>
-4.5

> <JCHEM_POLARIZABILITY>
52.42

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
123.64

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
0.013 g/L

$$$$

  Mrv0541 02231219462D          

 11 11  0  0  0  0            999 V2000
   19.8956  -15.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8956  -11.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1810  -13.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666  -13.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666  -14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8956  -13.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1810  -12.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1810  -15.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666  -11.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1810  -14.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8956  -14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB03647

> <GENERIC_NAME>
Perillyl aldehyde

> <SYNONYMS>
(-)-Perillaldehyde;1,8-p-Menthadien-7-al;1-Perillaldehyde;4-Isopropenylcyclohex-1-enecarbaldehyde;Dihydrocuminyl aldehyde;DL-perillaldehyde(for perfumery);FEMA No. 3557;L-Perillaldehyde;p-Mentha-1,8-dien-7-al;p-Mentha-1,8-dien-7-al (natural);Para-Mentha-1,8-dien-7-al;Perilla aldehyde;Perillal;Perillaldehyde;Perillic aldehyde;Perillylaldehyde

> <CHEMICAL_FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <IUPAC_NAME>
4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

> <TRADITIONAL_IUPAC_NAME>
perillaldehyde

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3

> <INCHI_KEY>
InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N

> <SMILES>
CC(=C)C1CCC(C=O)=CC1

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_BASIC_PKA>
-4.3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.25

> <ALOGPS_LOGS>
-2.4

> <JCHEM_POLARIZABILITY>
17.3

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.27

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
0.58 g/L

$$$$

  Mrv0541 02231219472D          

 11 13  0  0  0  0            999 V2000
   11.0503  -11.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2076  -11.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4781   -8.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6553   -8.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5939  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9802  -10.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251  -10.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7990   -9.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503   -9.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8559  -10.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB03667

> <GENERIC_NAME>
Alpha-Pinene-oxide

> <SYNONYMS>
2,3-Epoxy-pinane;2,3-Epoxypinane;2-Pinene oxide;alpha-Pinene 2,3-oxide;alpha-Pinene epoxide;alpha-Pinene oxide;alpha-Pinene-oxide;Pinene oxide

> <CHEMICAL_FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <IUPAC_NAME>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

> <TRADITIONAL_IUPAC_NAME>
α-pinene oxide

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=NQFUSWIGRKFAHK-UHFFFAOYSA-N

> <SMILES>
CC12OC1CC1CC2C1(C)C

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_BASIC_PKA>
-4.2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.98

> <ALOGPS_LOGS>
-3.2

> <JCHEM_POLARIZABILITY>
17.88

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
43.41

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
0.086 g/L

$$$$

  Mrv0541 02231219472D          

 61 63  0  0  1  0            999 V2000
   21.7766  -14.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9920  -15.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7370  -15.7847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3245  -14.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9120  -15.7847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6571  -15.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8725  -14.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594  -15.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4271  -16.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6067  -16.3659    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6929  -15.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5204  -17.1864    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7862  -16.2797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.8565  -13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0315  -13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2690  -13.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6190  -13.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8565  -12.5316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0315  -12.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4440  -15.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1114  -14.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0940  -13.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2220  -16.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6902  -14.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7297  -14.2577    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2198  -15.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748  -15.0423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3471  -13.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3256  -13.8089    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7117  -14.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5186  -13.9804    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4567  -14.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498  -15.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8428  -15.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8213  -15.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4783  -14.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0805  -14.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936  -14.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0914  -13.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5221  -13.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1352  -12.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9637  -11.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052  -10.5212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3613  -11.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183   -9.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8468   -9.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4599   -8.6102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9014   -7.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2883   -7.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5038   -7.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907   -8.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1060   -7.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4929   -8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7084   -8.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106   -8.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   -8.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130   -8.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999   -9.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -9.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  5  9  1  6  0  0  0
 11 10  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20  1  1  0  0  0  0
 15  1  1  0  0  0  0
 21 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 22 16  1  0  0  0  0
  5  3  1  0  0  0  0
  3 23  1  6  0  0  0
 26 27  2  0  0  0  0
 25 27  1  0  0  0  0
 24 27  1  0  0  0  0
  8 27  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 28 31  2  0  0  0  0
 24 31  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  6  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 44  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 48 50  1  0  0  0  0
M  CHG  4  12  -1  13  -1  25  -1  29  -1
M  END
> <HMDB_ID>
HMDB03712

> <GENERIC_NAME>
(2E)-Dodecenoyl-CoA

> <SYNONYMS>
(2E)-Dodec-2-enoyl-CoA;(2E)-Dodec-2-enoyl-Coenzyme A;2-trans-Dodecenoyl-CoA;2-trans-Dodecenoyl-Coenzyme A

> <CHEMICAL_FORMULA>
C33H52N7O17P3S

> <MOLECULAR_WEIGHT>
943.789

> <EXACT_MASS>
943.235323499

> <IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[(3R)-3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato]oxy}phosphonate

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3R)-3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato]oxyphosphonate

> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
InChIKey=IRFYVBULXZMEDE-DEEZISNZSA-J

> <SMILES>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])N1C=NC2=C1N=CN=C2N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
0.83

> <JCHEM_BASIC_PKA>
4.95

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-2

> <ALOGPS_LOGS>
-2.6

> <JCHEM_POLARIZABILITY>
90.8

> <JCHEM_POLAR_SURFACE_AREA>
374.95

> <JCHEM_REFRACTIVITY>
214.85

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <ALOGPS_SOLUBILITY>
2.56 g/L

$$$$

  Mrv0541 02231219472D          

 11 11  0  0  0  0            999 V2000
   21.6414  -12.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0704  -11.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7849  -16.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0704  -15.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7849  -15.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3559  -13.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0704  -12.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0704  -14.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3559  -14.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7849  -13.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7849  -14.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB03791

> <GENERIC_NAME>
3,4-Dihydroxyphenylacetaldehyde

> <SYNONYMS>
3,4-Dihydroxy-Benzeneacetaldehyde;Protocatechuatealdehyde

> <CHEMICAL_FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <IUPAC_NAME>
2-(3,4-dihydroxyphenyl)acetaldehyde

> <TRADITIONAL_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)acetaldehyde

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2

> <INCHI_KEY>
InChIKey=IADQVXRMSNIUEL-UHFFFAOYSA-N

> <SMILES>
OC1=C(O)C=C(CC=O)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
9.27

> <JCHEM_BASIC_PKA>
-6.3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.85

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
14.78

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.4

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
8.72 g/L

$$$$

  Mrv0541 02231219492D          

 64 66  0  0  1  0            999 V2000
   26.1484   -9.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8712   -8.9806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4456  -10.0033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8669   -9.8565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3544  -11.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3181   -9.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2605  -11.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7772  -10.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2590   -8.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4243   -8.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138   -9.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4833   -9.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6201  -10.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9293  -10.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9618   -9.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8794  -11.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2038   -9.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5300  -10.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3780   -9.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4077  -10.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2208   -8.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9864  -10.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3131  -12.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3131  -13.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8179  -12.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034  -13.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8179  -14.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2160  -10.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0587   -9.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5716  -10.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0855  -11.0443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3559  -10.6341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5693  -11.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0241  -10.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5324  -12.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945  -13.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5324  -13.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0414  -10.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8179  -13.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7945  -10.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2883   -9.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034  -12.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7045  -10.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3783   -9.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4628   -9.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8340   -8.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5871   -9.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1657   -9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2554   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4126   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0085   -8.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7443   -9.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6768   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8842   -9.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9912   -9.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4299   -8.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6373  -10.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3229   -9.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0981   -8.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3056   -9.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5698   -9.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7270   -9.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9015   -9.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4801   -9.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 41  1  0  0  0  0
 40 16  1  6  0  0  0
 19 45  2  0  0  0  0
 20 58  2  0  0  0  0
 21 60  2  0  0  0  0
 22 63  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 42  1  0  0  0  0
 26 39  1  0  0  0  0
 26 42  2  0  0  0  0
 27 39  1  0  0  0  0
 28 45  1  0  0  0  0
 28 54  1  0  0  0  0
 29 60  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB03935

> <GENERIC_NAME>
3-Oxotetradecanoyl-CoA

> <SYNONYMS>
3-Oxomyristoyl-CoA;3-Oxomyristoyl-Coenzyme A;5'-{3-[(3R)-3-Hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}3'-phosphoadenosine;S-(3-Oxotetradecanoate;S-(3-Oxotetradecanoate) CoA;S-(3-Oxotetradecanoate) Coenzyme A;S-(3-Oxotetradecanoic acid

> <CHEMICAL_FORMULA>
C35H60N7O18P3S

> <MOLECULAR_WEIGHT>
991.873

> <EXACT_MASS>
991.292838377

> <IUPAC_NAME>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-N

> <SMILES>
CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_ACIDIC_PKA>
0.83

> <JCHEM_BASIC_PKA>
4.95

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-2.1

> <ALOGPS_LOGS>
-2.6

> <JCHEM_POLARIZABILITY>
95.3

> <JCHEM_POLAR_SURFACE_AREA>
380.7

> <JCHEM_REFRACTIVITY>
228.14

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <ALOGPS_SOLUBILITY>
2.38 g/L

$$$$

  Mrv0541 02231219522D          

 13 13  0  0  0  0            999 V2000
   27.5218  -11.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364   -8.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508  -12.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3797   -9.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508   -9.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8073  -11.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6653   -8.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364  -11.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508  -11.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508  -10.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364  -10.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6653  -11.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6653  -10.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB04061

> <GENERIC_NAME>
3-Methoxy-4-hydroxyphenylglycolaldehyde

> <SYNONYMS>
4-Hydroxy-3-methoxy Mandelaldehyde;4-Hydroxy-3-methoxymandelaldehyde;4-Hydroxy-3-methoxyphenylglycolaldehyde;a,4-Dihydroxy-3-methoxy-Benzeneacetaldehyde

> <CHEMICAL_FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <IUPAC_NAME>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

> <TRADITIONAL_IUPAC_NAME>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3

> <INCHI_KEY>
InChIKey=VISAJVAPYPFKCL-UHFFFAOYSA-N

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)C=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
9.9

> <JCHEM_BASIC_PKA>
-3.8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.28

> <ALOGPS_LOGS>
-1.6

> <JCHEM_POLARIZABILITY>
17.67

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
46.22

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
5.13 g/L

$$$$

  Mrv0541 02231219532D          

 27 29  0  0  1  0            999 V2000
   11.1631   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -8.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7880   -8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3431   -6.3772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5189   -9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585   -6.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0735   -6.7897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8044   -9.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -8.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585   -7.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8044  -10.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -9.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -8.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -9.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -8.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451   -5.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589   -7.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549   -7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3824   -6.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8706   -5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9597   -5.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6481   -6.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3431   -7.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2892   -6.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4687   -6.8721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6242   -6.0323    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   14.5165   -6.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  6  0  0  0
  7 10  1  0  0  0  0
  7 17  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  1  0  0  0
 10 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB04112

> <GENERIC_NAME>
Adenylylselenate

> <SYNONYMS>
Adenosine-5'-phosphoselenate;Adenylylselenic acid

> <CHEMICAL_FORMULA>
C10H14N5O10PSe

> <MOLECULAR_WEIGHT>
474.18

> <EXACT_MASS>
474.964350033

> <IUPAC_NAME>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid

> <TRADITIONAL_IUPAC_NAME>
{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyselenonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
1.63

> <JCHEM_BASIC_PKA>
4.99

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-2.7

> <JCHEM_LOGP>
-5.6

> <ALOGPS_LOGS>
-2.3

> <JCHEM_POLARIZABILITY>
35.4

> <JCHEM_POLAR_SURFACE_AREA>
229.44

> <JCHEM_REFRACTIVITY>
91.42

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.4 g/L

$$$$

  Mrv0541 02231219562D          

 26 26  0  0  1  0            999 V2000
   26.0036  -11.9597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7181  -11.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5911  -11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2891  -12.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1470  -10.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8616  -12.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8780   -9.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7195  -11.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5280   -9.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5760  -10.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4161  -12.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7195  -12.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2905   -8.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2905  -12.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1470  -11.5472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8616  -11.9597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4326  -11.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0050  -14.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2905  -10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5760  -11.5472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0050  -11.5472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2905  -11.9597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0050  -10.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0050  -13.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7030   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0045  -11.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
 15  5  1  1  0  0  0
 16  6  1  6  0  0  0
  7 19  1  0  0  0  0
 21  8  1  6  0  0  0
  9 25  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 22 14  1  1  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB04381

> <GENERIC_NAME>
N-Acetylneuraminic acid 9-phosphate

> <SYNONYMS>
5-(Acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonic acid 9-(dihydrogen phosphate);N-Acetyl- 9-(dihydrogen phosphate)-Neuraminic acid;N-Acetyl-Neuraminic acid-9-phosphate

> <CHEMICAL_FORMULA>
C11H20NO12P

> <MOLECULAR_WEIGHT>
389.2498

> <EXACT_MASS>
389.072311621

> <IUPAC_NAME>
(4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <TRADITIONAL_IUPAC_NAME>
(4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1

> <INCHI_KEY>
InChIKey=SQMNIXJSBCSNCI-LUWBGTNYSA-N

> <SMILES>
[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_ACIDIC_PKA>
1.47

> <JCHEM_BASIC_PKA>
-3.1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <ALOGPS_LOGP>
-2.6

> <JCHEM_LOGP>
-3.7

> <ALOGPS_LOGS>
-1.4

> <JCHEM_POLARIZABILITY>
32.62

> <JCHEM_POLAR_SURFACE_AREA>
223.31

> <JCHEM_REFRACTIVITY>
74.65

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
15.9 g/L

$$$$

  Mrv0541 02231219572D          

 12 12  0  0  0  0            999 V2000
   13.6347   -9.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2057   -9.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2057  -13.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9201  -11.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6347  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6347  -10.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2057  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9201  -12.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9201   -9.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6347  -13.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9201  -10.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2057  -10.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB04586

> <GENERIC_NAME>
Perillic acid

> <SYNONYMS>
Perillate

> <CHEMICAL_FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <IUPAC_NAME>
4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

> <TRADITIONAL_IUPAC_NAME>
perillic acid

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)

> <INCHI_KEY>
InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N

> <SMILES>
CC(=C)C1CCC(=CC1)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
4.99

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.41

> <ALOGPS_LOGS>
-2

> <JCHEM_POLARIZABILITY>
18.13

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.2

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.63 g/L

$$$$

  Mrv0541 02231219582D          

 25 25  0  0  1  0            999 V2000
   23.4852  -19.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1356  -21.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0331  -16.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7746  -20.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2162  -19.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3656  -19.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0331  -19.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7005  -19.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4456  -20.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5810  -19.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6206  -20.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9679  -20.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0331  -18.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1832  -19.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7475  -18.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5701  -20.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7475  -17.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4620  -16.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7855  -20.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620  -15.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1724  -20.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1766  -15.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1766  -14.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3877  -20.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8910  -14.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 11  2  0  0  0  0
 17  3  1  1  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB04686

> <GENERIC_NAME>
8-Isoprostaglandin E1

> <SYNONYMS>
11a,15-(S)-Dihydroxy-9-oxo-13-trans-8-isoprostenoate;11a,15-(S)-Dihydroxy-9-oxo-13-trans-8-isoprostenoic acid;8-Iso-PGE1;Isoprostaglandin E1;Ovinonic acid

> <CHEMICAL_FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <IUPAC_NAME>
7-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

> <TRADITIONAL_IUPAC_NAME>
8-iso-PGE1

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1

> <INCHI_KEY>
InChIKey=GMVPRGQOIOIIMI-JCPCGATGSA-N

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
4.35

> <JCHEM_BASIC_PKA>
-1.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.59

> <ALOGPS_LOGS>
-3.6

> <JCHEM_POLARIZABILITY>
41.51

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
98.32

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <ALOGPS_SOLUBILITY>
0.079 g/L

$$$$

  Mrv0541 02231220212D          

 43 42  0  0  1  0            999 V2000
   15.1765   -7.0310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4620   -4.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474   -9.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4620   -9.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895   -6.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040   -4.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3199  -12.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909  -12.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895   -8.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040   -7.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1765   -8.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0330   -8.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3199  -10.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4620   -5.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1765   -6.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7474   -6.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0330   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4620   -8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4620   -7.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185   -6.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474   -8.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909   -9.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1765   -9.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909  -10.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054   -6.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054  -11.1561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6040   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3213   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3213   -3.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3199   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185   -8.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6068   -4.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0358   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054  -11.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0344   -6.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6068   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0358   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040   -8.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8923   -6.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1779   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7489   -5.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4633   -6.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
 14  2  1  6  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
  9 39  1  0  0  0  0
 10 39  2  0  0  0  0
 18 11  1  6  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 32  1  0  0  0  0
 27 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 36  2  0  0  0  0
 32 39  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 42  1  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB05095

> <GENERIC_NAME>
11-trans-Leukotriene C4

> <SYNONYMS>
11-trans-LTC4;5S-Hydroxy-6R-(S-glutathionyl)-7E,9E,11E14Z-eicosatetraenoate;5S-Hydroxy-6R-(S-glutathionyl)-7E,9E,11E14Z-eicosatetraenoic acid;Leukotriene C2;[R-[R*,S*-(E,E,E,Z)]]-N-[S-[1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl]-N-L-g-glutamyl-L-cysteinyl]-Glycine;[R-[R*,S*-(E,E,E,Z)]]-N-[S-[1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl]-N-L-gamma-glutamyl-L-cysteinyl]-Glycine

> <CHEMICAL_FORMULA>
C30H47N3O9S

> <MOLECULAR_WEIGHT>
625.774

> <EXACT_MASS>
625.303300807

> <IUPAC_NAME>
(5S,6R,7E,9E,11E,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <TRADITIONAL_IUPAC_NAME>
(5S,6R,7E,9E,11E,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9+,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=GWNVDXQDILPJIG-CCHJCNDSSA-N

> <SMILES>
CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_ACIDIC_PKA>
1.8

> <JCHEM_BASIC_PKA>
9.31

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.015

> <ALOGPS_LOGS>
-5.4

> <JCHEM_POLARIZABILITY>
69.04

> <JCHEM_POLAR_SURFACE_AREA>
216.35

> <JCHEM_REFRACTIVITY>
168.51

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <ALOGPS_SOLUBILITY>
0.0025 g/L

$$$$

  Mrv0541 02231220312D          

 25 25  0  0  1  0            999 V2000
   20.0583   -8.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7088  -10.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062   -5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6726   -5.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2310   -7.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062   -8.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9388   -8.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2736   -8.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0187   -9.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937   -9.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1541   -8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062   -7.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3207   -7.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5411   -9.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3207   -6.2639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0351   -5.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351   -5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7564   -8.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7497   -4.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5849   -8.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7497   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8003   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6287   -6.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4641   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8441   -6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 10  2  0  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB05844

> <GENERIC_NAME>
8-isoprostaglandin E2

> <SYNONYMS>
(5Z,8b,11a,13E,15S)-11,15-dihydroxy-9-oxo-Prosta-5,13-dien-1-oate;(5Z,8b,11a,13E,15S)-11,15-dihydroxy-9-oxo-Prosta-5,13-dien-1-oic acid;7-[3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-5-Heptenoate;7-[3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-5-Heptenoic acid;8-Iso-PGE2;8-Isoprostaglandin E2

> <CHEMICAL_FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <IUPAC_NAME>
(5Z)-7-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <TRADITIONAL_IUPAC_NAME>
8-iso-PGE2

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1

> <INCHI_KEY>
InChIKey=XEYBRNLFEZDVAW-CLQOMRTCSA-N

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C\C=C/CCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
4.3

> <JCHEM_BASIC_PKA>
-1.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.23

> <ALOGPS_LOGS>
-3.9

> <JCHEM_POLARIZABILITY>
41.06

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
99.44

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <ALOGPS_SOLUBILITY>
0.044 g/L

$$$$

  Mrv0541 02231220342D          

 12 12  0  0  0  0            999 V2000
   17.0112   -3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2967   -6.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   -7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1545   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0112   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4401   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0112   -5.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4401   -5.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   -6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4401   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB06242

> <GENERIC_NAME>
3,4-Dihydroxymandelaldehyde

> <SYNONYMS>
3,4-Dihydroxyphenylglycolaldehyde;3,4-Dihydroxyphenylglycolic aldehyde;a,3,4-Trihydroxy-Benzeneacetaldehyde;alpha,3,4-Trihydroxy-Benzeneacetaldehyde

> <CHEMICAL_FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde

> <TRADITIONAL_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H

> <INCHI_KEY>
InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N

> <SMILES>
OC(C=O)C1=CC(O)=C(O)C=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
9.2

> <JCHEM_BASIC_PKA>
-3.8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
0.2

> <JCHEM_LOGP>
0.13

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
15.68

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
41.74

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
11 g/L

$$$$

  Mrv0541 02231220352D          

 23 22  0  0  1  0            999 V2000
   12.4596   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1096   -4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3471   -4.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -5.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3471   -6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1096   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971   -7.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721   -7.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4596   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -5.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -4.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -4.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2221   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3971   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -2.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721   -2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4596   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  2  0  0  0  0
  1 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
> <HMDB_ID>
HMDB06245

> <GENERIC_NAME>
18-Hydroxyarachidonic acid

> <SYNONYMS>
(18R)-Hydroxyarachidonate;(18R)-Hydroxyarachidonic acid;18(R)-Hydroxyeicosatetraenoate;18(R)-Hydroxyeicosatetraenoic acid;18-HETE;18-Hydroxyarachidonate;18-Hydroxyarachidonic acid;18-Hydroxyeicosatetraenoate;18-Hydroxyeicosatetraenoic acid;Omega-Hydroxyarachidonic acid;w-Hydroxyarachidonic acid

> <CHEMICAL_FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <IUPAC_NAME>
(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoic acid

> <TRADITIONAL_IUPAC_NAME>
(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-/t19-/m1/s1

> <INCHI_KEY>
InChIKey=PPCHNRUZQWLEMF-LFFPGIGVSA-N

> <SMILES>
CC[C@@H](O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
4.82

> <JCHEM_BASIC_PKA>
-1.3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.2

> <ALOGPS_LOGS>
-5.2

> <JCHEM_POLARIZABILITY>
38.21

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.62

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <ALOGPS_SOLUBILITY>
0.002 g/L

$$$$

  Mrv0541 02231220382D          

  7  6  0  0  1  0            999 V2000
   17.5327   -4.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1038   -4.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9616   -4.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2472   -2.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5327   -4.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8183   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2472   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB06372

> <GENERIC_NAME>
L-Glyceric acid

> <SYNONYMS>
(2S)-2,3-dihydroxy-Propanoate;(2S)-2,3-dihydroxy-Propanoic acid;(S)-2,3-dihydroxy-Propanoate;(S)-2,3-dihydroxy-Propanoic acid;(S)-2,3-Dihydroxypropanoate;(S)-2,3-Dihydroxypropanoic acid;(S)-Glycerate;(S)-Glyceric acid;L-Glycerate

> <CHEMICAL_FORMULA>
C3H6O4

> <MOLECULAR_WEIGHT>
106.0773

> <EXACT_MASS>
106.02660868

> <IUPAC_NAME>
(2S)-2,3-dihydroxypropanoic acid

> <TRADITIONAL_IUPAC_NAME>
L-glyceric acid

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=RBNPOMFGQQGHHO-REOHCLBHSA-N

> <SMILES>
OC[C@H](O)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
3.42

> <JCHEM_BASIC_PKA>
-3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-1.7

> <JCHEM_LOGP>
-1.5

> <ALOGPS_LOGS>
0.78

> <JCHEM_POLARIZABILITY>
8.94

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
20.38

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
639 g/L

$$$$

  Mrv0541 02231220402D          

 30 29  0  0  1  0            999 V2000
   13.7144   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1269   -5.0716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7144   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893   -5.7860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9519   -5.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3644   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9519   -6.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1894   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1269   -3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7144   -2.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9519   -3.6426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8893   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893   -6.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0643   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6019   -6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4269   -6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394   -7.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6644   -7.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0769   -7.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9019   -7.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3144   -8.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1394   -8.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5519   -7.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3769   -7.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7894   -7.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3769   -6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7894   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3769   -5.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7894   -4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3769   -3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  CHG  2   4   1  11  -1
M  END
> <HMDB_ID>
HMDB06469

> <GENERIC_NAME>
Linoleyl carnitine

> <SYNONYMS>
3-Carboxy-N,N,N-trimethyl-2-[(1-oxo-9,12-octadecadienyl)oxy]-1-Propanaminium;3-Carboxy-N,N,N-trimethyl-2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]oxy]-1-Propanaminium;9,12-Octadecadienoylcarnitine;9,12-Octadecadienylcarnitine;alpha-Linoleoylcarnitine;Decadienylcarnitine;Linoleic acid carnitine;Linoleoyl carnitine;Octadecadienyl-L-carnitine

> <CHEMICAL_FORMULA>
C25H45NO4

> <MOLECULAR_WEIGHT>
423.6291

> <EXACT_MASS>
423.334858933

> <IUPAC_NAME>
(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate

> <TRADITIONAL_IUPAC_NAME>
(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylaminio)butanoate

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1

> <INCHI_KEY>
InChIKey=MJLXQSQYKZWZCB-DQFWFXSYSA-N

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_ACIDIC_PKA>
4.22

> <JCHEM_BASIC_PKA>
-7.1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.2

> <ALOGPS_LOGS>
-7.7

> <JCHEM_POLARIZABILITY>
51.3

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
148.51

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <ALOGPS_SOLUBILITY>
8.620E-06 g/L

$$$$

  Mrv0541 02231220402D          

 19 19  0  0  1  0            999 V2000
   21.8282  -11.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8282  -12.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1137  -11.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137  -12.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3993  -11.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3993  -12.2891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5427  -11.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427  -12.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137  -13.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848  -12.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848  -11.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9703  -11.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427  -13.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2571  -13.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8282  -13.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427   -9.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3677  -10.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7177  -10.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427  -10.2266    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  8 13  1  0  0  0  0
 18 19  2  0  0  0  0
 17 19  1  0  0  0  0
 16 19  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB06480

> <GENERIC_NAME>
N-Acetyl-D-galactosamine 1-phosphate

> <SYNONYMS>
N- Acetyl-alpha-D-galactosamine 1-phosphate;N- Acetyl-alpha-delta-galactosamine 1-phosphate

> <CHEMICAL_FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <IUPAC_NAME>
{[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1

> <INCHI_KEY>
InChIKey=FZLJPEPAYPUMMR-KEWYIRBNSA-N

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
1.18

> <JCHEM_BASIC_PKA>
-0.79

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-2

> <JCHEM_LOGP>
-3.3

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
25.46

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.9

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
18.4 g/L

$$$$

  Mrv0541 02231220402D          

 29 31  0  0  1  0            999 V2000
   14.2191  -12.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0768  -12.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8574  -12.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0768  -13.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3389  -13.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574  -14.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -12.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1138  -11.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0768  -12.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -12.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9210  -11.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -13.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5628  -11.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1773  -11.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9845  -10.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -15.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2407  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0480   -9.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6898   -9.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -15.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -13.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5045  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5045  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -16.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0613  -14.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  6  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29  4  1  6  0  0  0
M  END
> <HMDB_ID>
HMDB06500

> <GENERIC_NAME>
Previtamin D3

> <SYNONYMS>
(3beta,6Z)-9,10-Secocholesta-5(10),6,8-trien-3-ol;(6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol;Previtamin D(3);Previtamin D_3 / precholecalciferol / (6Z)-tacalciol

> <CHEMICAL_FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <IUPAC_NAME>
(1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

> <TRADITIONAL_IUPAC_NAME>
(1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1

> <INCHI_KEY>
InChIKey=YUGCAAVRZWBXEQ-QEYGBBHESA-N

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CCC2([H])C(=CCC[C@]12C)\C=C/C1=C(C)CC[C@H](O)C1

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
18.31

> <JCHEM_BASIC_PKA>
-1.3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
7.07

> <ALOGPS_LOGS>
-6

> <JCHEM_POLARIZABILITY>
48.05

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.3

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
3.740E-04 g/L

$$$$

  Mrv0541 02231220432D          

 30 32  0  0  1  0            999 V2000
   16.9519  -11.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9519   -6.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7324   -6.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9519   -7.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2140   -7.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324   -7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -6.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9887   -5.8367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9519   -6.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230   -6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7960   -5.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230   -7.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4378   -5.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0524   -4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -8.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8596   -4.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230   -9.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1159   -3.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230  -10.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -10.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5649   -3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9232   -3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8084  -10.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -11.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8084  -11.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230  -11.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0939  -10.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3844   -6.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0217   -8.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  6  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB06560

> <GENERIC_NAME>
Tachysterol 3

> <SYNONYMS>
(3b,6E)-9,10-Secocholesta-5(10),6,8-trien-3-ol;(6E)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol;Tachysterol_3

> <CHEMICAL_FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <IUPAC_NAME>
(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

> <TRADITIONAL_IUPAC_NAME>
tachysterol3

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=YUGCAAVRZWBXEQ-FMCTZRJNSA-N

> <SMILES>
CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])C(=CCC[C@]12C)\C=C\C1=C(C)CC[C@H](O)C1

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
18.31

> <JCHEM_BASIC_PKA>
-1.3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
7.07

> <ALOGPS_LOGS>
-6

> <JCHEM_POLARIZABILITY>
50.23

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.3

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
3.740E-04 g/L

$$$$

  Mrv0541 02231220522D          

 16 16  0  0  1  0            999 V2000
   13.3911   -3.0502    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -3.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -5.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -5.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -6.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9786   -2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036   -3.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3911   -4.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9622   -4.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3911   -5.5253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9622   -5.5253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6766   -5.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
 15  6  1  1  0  0  0
  7 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB06814

> <GENERIC_NAME>
1D-myo-Inositol 3-phosphate

> <SYNONYMS>
1D-Myo-Inositol 3-monophosphate;1L-Myo-Inositol 1-phosphate;D-Myo-Inositol 3-monophosphate;D-Myo-Inositol 3-phosphate;Inositol 3-monophosphate;Inositol 3-phosphate;L-Myo-Inositol 1-phosphate;Myo-Inositol 3-monophosphate;Myo-Inositol 3-phosphate

> <CHEMICAL_FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <IUPAC_NAME>
{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid

> <TRADITIONAL_IUPAC_NAME>
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m0/s1

> <INCHI_KEY>
InChIKey=INAPMGSXUVUWAF-LXOASSSBSA-N

> <SMILES>
OC1[C@H](O)[C@H](O)C(OP(O)(O)=O)[C@@H](O)[C@@H]1O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_ACIDIC_PKA>
1.16

> <JCHEM_BASIC_PKA>
-3.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-2

> <JCHEM_LOGP>
-3.9

> <ALOGPS_LOGS>
-0.82

> <JCHEM_POLARIZABILITY>
20.65

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.65

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
39.5 g/L

$$$$

  Mrv0541 02231220532D          
 
 32 35  0  0  1  0            999 V2000
   11.1468   -9.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4228   -9.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1503   -8.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5906   -9.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -9.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3988  -10.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701   -8.0994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4193   -8.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1214   -7.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5942   -8.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975   -9.7748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6996   -8.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7137  -11.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736   -7.2871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9975  -10.5984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2806   -9.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320   -8.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5792   -6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -6.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806  -11.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784   -9.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2856   -7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784  -10.5984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9912   -6.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729  -11.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6933   -7.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   -6.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6897   -8.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891  -10.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6831   -7.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736   -6.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328  -11.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  6  0  0  0
  7 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  6  0  0  0
M  END
> <HMDB_ID>
HMDB06841

> <GENERIC_NAME>
5a-Cholest-8-en-3b-ol

> <SYNONYMS>
(3beta,5alpha)Cholestenol;3beta-hydroxy-8(9)-cholestene;3beta-hydroxycholest-8(9)-ene;5-alpha-Cholest-8-en-3-beta-ol;5alpha-Cholest-8(9)-en-3beta-ol;5alpha-cholest-8-en-3beta-ol;Cholest-8(9)-en-3beta-ol;Cholesta-8(9)-en-3beta-ol;delta(8)-Cholestenol

> <CHEMICAL_FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <IUPAC_NAME>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <TRADITIONAL_IUPAC_NAME>
5α-cholest-8-en-3β-ol

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=QETLKNDKQOXZRP-XTGBIJOFSA-N

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
18.36

> <JCHEM_BASIC_PKA>
-1.3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.07

> <ALOGPS_LOGS>
-6.2

> <JCHEM_POLARIZABILITY>
50.66

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.35

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
2.220E-04 g/L

$$$$

  Mrv0541 02241201192D          

  6  5  0  0  0  0            999 V2000
   -0.1207   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB11111

> <GENERIC_NAME>
Malonic semialdehyde

> <SYNONYMS>
3-Oxopropanoate;3-Oxopropanoic acid;3-Oxopropionic acid;Formyl acetate;Formyl acetic acid;Formylacetic acid;Malonaldehydic acid;Malonate semialdehyde

> <CHEMICAL_FORMULA>
C3H4O3

> <MOLECULAR_WEIGHT>
88.0621

> <EXACT_MASS>
88.016043994

> <IUPAC_NAME>
3-oxopropanoic acid

> <TRADITIONAL_IUPAC_NAME>
3-oxopropanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)

> <INCHI_KEY>
InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N

> <SMILES>
OC(=O)CC=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
3.76

> <JCHEM_BASIC_PKA>
-7.2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.49

> <ALOGPS_LOGS>
0.46

> <JCHEM_POLARIZABILITY>
7.27

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
18.06

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
251 g/L

$$$$

  Mrv0541 02241201482D          

 14 15  0  0  0  0            999 V2000
   10.0678  -18.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678  -19.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533  -17.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533  -19.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388  -18.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388  -19.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524  -18.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3372  -18.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8523  -19.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1622  -18.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5747  -19.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5748  -18.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244  -17.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244  -19.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB11622

> <GENERIC_NAME>
D-Dopachrome

> <SYNONYMS>
(2R)-2,3,5,6-tetrahydro-5,6-dioxo-1H-Indole-2-carboxylic acid

> <CHEMICAL_FORMULA>
C9H7NO4

> <MOLECULAR_WEIGHT>
193.1562

> <EXACT_MASS>
193.037507717

> <IUPAC_NAME>
5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid

> <TRADITIONAL_IUPAC_NAME>
dopachrome

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)

> <INCHI_KEY>
InChIKey=VJNCICVKUHKIIV-UHFFFAOYSA-N

> <SMILES>
OC(=O)C1CC2=CC(=O)C(=O)C=C2N1

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
3.69

> <JCHEM_BASIC_PKA>
1.17

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.087

> <ALOGPS_LOGS>
-1.3

> <JCHEM_POLARIZABILITY>
17.48

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
47.88

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
10.2 g/L

$$$$

  Mrv0541 06291315532D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  CHG  2   3  -1   4  -1
M  END
> <HMDB_ID>
HMDB31453

> <GENERIC_NAME>
Carbonate

> <CHEMICAL_FORMULA>
CO3

> <MOLECULAR_WEIGHT>
60.0089

> <EXACT_MASS>
59.984743866

> <IUPAC_NAME>
carbonate

> <TRADITIONAL_IUPAC_NAME>
carbonate

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2

> <INCHI_KEY>
InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-L

> <SMILES>
[O-]C([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_ACIDIC_PKA>
6.05

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.25

> <ALOGPS_LOGS>
0.9

> <JCHEM_POLARIZABILITY>
3.52

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.17

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
756 g/L

$$$$

  Mrv0541 06301306092D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB31818

> <GENERIC_NAME>
D-2,3-Dihydroxypropanoic acid

> <CHEMICAL_FORMULA>
C3H6O4

> <MOLECULAR_WEIGHT>
106.0773

> <EXACT_MASS>
106.02660868

> <IUPAC_NAME>
2,3-dihydroxypropanoic acid

> <TRADITIONAL_IUPAC_NAME>
glyceric acid

> <INCHI_IDENTIFIER>
InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)

> <INCHI_KEY>
InChIKey=RBNPOMFGQQGHHO-UHFFFAOYNA-N

> <SMILES>
OCC(O)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
3.42

> <JCHEM_BASIC_PKA>
-3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-1.7

> <JCHEM_LOGP>
-1.5

> <ALOGPS_LOGS>
0.78

> <JCHEM_POLARIZABILITY>
8.95

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
20.38

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
639 g/L

$$$$

  Mrv0541 06291317442D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB34174

> <GENERIC_NAME>
(E)-Urocanic acid

> <SYNONYMS>
(2E)-3-(1H-imidazol-4-yl)acrylic acid;(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid;(E)-3-(1H-imidazol-4-yl)-2-propenoic acid;(Z)-Imidazole-4-acrylic acid;3-(1H-Imidazol-4-yl)-(E)-2-Propenoic acid;3-(1H-Imidazol-4-yl)prop-2-enoic acid;3-(1H-Imidazol-5-yl)-2-Propenoic acid;3-Imidazol-4-ylacrylic acid;Cis-urocanic acid;Imidazole-4-propene-2-enoic acid [Urocanic acid];Trans-urocanic acid;Urocanic acid;Urocanic acid, cis

> <CHEMICAL_FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.124

> <EXACT_MASS>
138.042927446

> <IUPAC_NAME>
(2Z)-3-(1H-imidazol-5-yl)prop-2-enoic acid

> <TRADITIONAL_IUPAC_NAME>
(2Z)-3-(3H-imidazol-4-yl)prop-2-enoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-

> <INCHI_KEY>
InChIKey=LOIYMIARKYCTBW-UPHRSURJSA-N

> <SMILES>
OC(=O)\C=C/C1=CN=CN1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
3.21

> <JCHEM_BASIC_PKA>
6.82

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
0

> <JCHEM_LOGP>
-0.88

> <ALOGPS_LOGS>
-0.82

> <JCHEM_POLARIZABILITY>
12.75

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
35.89

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
21 g/L

$$$$

  Mrv0541 09111221252D          

 15 14  0  0  0  0            999 V2000
   -2.5011    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB36301

> <GENERIC_NAME>
N-gamma-L-Glutamyl-D-alanine

> <CHEMICAL_FORMULA>
C8H14N2O5

> <MOLECULAR_WEIGHT>
218.2072

> <EXACT_MASS>
218.090271568

> <IUPAC_NAME>
2-amino-4-[(1-carboxyethyl)carbamoyl]butanoic acid

> <TRADITIONAL_IUPAC_NAME>
gamma-glutamylalanine

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
InChIKey=WQXXXVRAFAKQJM-UHFFFAOYSA-N

> <SMILES>
CC(NC(=O)CCC(N)C(O)=O)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
1.93

> <JCHEM_BASIC_PKA>
9.31

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-3.4

> <JCHEM_LOGP>
-3.8

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
20.66

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
48.59

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
12.9 g/L

$$$$

  Mrv0541 10301209482D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  1   6   1
M  END
> <HMDB_ID>
HMDB59606

> <GENERIC_NAME>
Trimethylammonioacetate

> <CHEMICAL_FORMULA>
C5H12NO2

> <MOLECULAR_WEIGHT>
118.1543

> <EXACT_MASS>
118.086803633

> <IUPAC_NAME>
(carboxymethyl)trimethylazanium

> <TRADITIONAL_IUPAC_NAME>
trimethyl glycine

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

> <INCHI_KEY>
InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-O

> <SMILES>
C[N+](C)(C)CC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
2.26

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-2.1

> <JCHEM_LOGP>
-4.5

> <ALOGPS_LOGS>
-1.9

> <JCHEM_POLARIZABILITY>
12.52

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.99

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.75 g/L

$$$$

  Mrv0541 10301209512D          

 10  9  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  1  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  1  0  0  0
M  END
> <HMDB_ID>
HMDB59629

> <GENERIC_NAME>
(R)-mevalonate

> <CHEMICAL_FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.1571

> <EXACT_MASS>
148.073558872

> <IUPAC_NAME>
(3R)-3,5-dihydroxy-3-methylpentanoic acid

> <TRADITIONAL_IUPAC_NAME>
mevalonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=KJTLQQUUPVSXIM-ZCFIWIBFSA-N

> <SMILES>
C[C@@](O)(CCO)CC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
4.38

> <JCHEM_BASIC_PKA>
-2.4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-0.9

> <JCHEM_LOGP>
-1.1

> <ALOGPS_LOGS>
0.45

> <JCHEM_POLARIZABILITY>
14.55

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
34.51

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
414 g/L

$$$$

  Mrv0541 10301209512D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <HMDB_ID>
HMDB59634

> <GENERIC_NAME>
I(-)

> <CHEMICAL_FORMULA>
HI

> <MOLECULAR_WEIGHT>
127.91241

> <EXACT_MASS>
127.912293452

> <IUPAC_NAME>
hydrogen iodide

> <TRADITIONAL_IUPAC_NAME>
hydrogen iodide

> <INCHI_IDENTIFIER>
InChI=1S/HI/h1H

> <INCHI_KEY>
InChIKey=XMBWDFGMSWQBCA-UHFFFAOYSA-N

> <SMILES>
I

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_ACIDIC_PKA>
-9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_LOGP>
1.02

> <JCHEM_POLARIZABILITY>
5.53

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
14.75

> <JCHEM_ROTATABLE_BOND_COUNT>
0

$$$$

  Mrv0541 06301311372D          

 31 33  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4621   -0.7175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -1.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4701   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    1.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    1.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    0.7741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  7  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  3  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  2  0  0  0  0
 17  8  1  0  0  0  0
  5 18  1  1  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 13 19  1  1  0  0  0
 20  7  2  0  0  0  0
 21  7  1  0  0  0  0
  9 22  1  6  0  0  0
 10 23  1  6  0  0  0
 24 14  2  0  0  0  0
 25 14  1  0  0  0  0
 29  2  1  0  0  0  0
 30  6  1  0  0  0  0
 30 13  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB59653

> <GENERIC_NAME>
N(6)-(1,2-dicarboxyethyl)AMP

> <CHEMICAL_FORMULA>
C14H18N5O11P

> <MOLECULAR_WEIGHT>
463.2934

> <EXACT_MASS>
463.074042955

> <IUPAC_NAME>
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <TRADITIONAL_IUPAC_NAME>
adenylosuccinic acid

> <INCHI_IDENTIFIER>
InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/s2

> <INCHI_KEY>
InChIKey=OFBHPPMPBOJXRT-DMBDNJCHNA-N

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_ACIDIC_PKA>
1.22

> <JCHEM_BASIC_PKA>
4.58

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
-2

> <JCHEM_LOGP>
-5.2

> <ALOGPS_LOGS>
-2.3

> <JCHEM_POLARIZABILITY>
39.6

> <JCHEM_POLAR_SURFACE_AREA>
246.68

> <JCHEM_REFRACTIVITY>
96.18

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <ALOGPS_SOLUBILITY>
2.38 g/L

$$$$

  Mrv0541 10301209542D          

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  5 10  1  6  0  0  0
M  END
> <HMDB_ID>
HMDB59657

> <GENERIC_NAME>
(S)-2,3,4,5-tetrahydropyridine-2-carboxylate

> <CHEMICAL_FORMULA>
C6H9NO2

> <MOLECULAR_WEIGHT>
127.1412

> <EXACT_MASS>
127.063328537

> <IUPAC_NAME>
(2S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid

> <TRADITIONAL_IUPAC_NAME>
(2S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-N

> <SMILES>
[H][C@]1(CCCC=N1)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
2

> <JCHEM_BASIC_PKA>
6.22

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-1.8

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
12.69

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
32

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
8.53 g/L

$$$$

  Mrv0541 05091313532D          

 18 17  0  0  0  0            999 V2000
   -0.5743    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB60082

> <GENERIC_NAME>
Hexadecenoate (n-C16:1)

> <CHEMICAL_FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.4082

> <EXACT_MASS>
254.224580204

> <IUPAC_NAME>
(9Z)-hexadec-9-enoic acid

> <TRADITIONAL_IUPAC_NAME>
palmitoleic acid

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-

> <INCHI_KEY>
InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N

> <SMILES>
CCCCCC\C=C/CCCCCCCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
4.99

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.89

> <ALOGPS_LOGS>
-5.8

> <JCHEM_POLARIZABILITY>
32.86

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
78.2

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <ALOGPS_SOLUBILITY>
4.470E-04 g/L

$$$$

  Mrv0541 05091314012D          

 10  9  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB60174

> <GENERIC_NAME>
3-Sulfonatopyruvate

> <CHEMICAL_FORMULA>
C3H4O6S

> <MOLECULAR_WEIGHT>
168.125

> <EXACT_MASS>
167.97285855

> <IUPAC_NAME>
2-oxo-3-sulfopropanoic acid

> <TRADITIONAL_IUPAC_NAME>
sulfopyruvate

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)

> <INCHI_KEY>
InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-N

> <SMILES>
OC(=O)C(=O)CS(O)(=O)=O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
-1.8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <ALOGPS_LOGP>
-1.5

> <JCHEM_LOGP>
-0.74

> <ALOGPS_LOGS>
-1.1

> <JCHEM_POLARIZABILITY>
12.34

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
28.33

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
12.9 g/L

$$$$

  Mrv0541 05091314042D          

 71 73  0  0  0  0            999 V2000
  -15.7628   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    4.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4772   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1917   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9062   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9062   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6206    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6206    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9062    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9062    2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1917    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4772    2.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7628    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7628    3.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4772    4.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4772    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7628    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0483    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3338    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6193    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6193    4.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9049    3.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3325    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4759    3.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4759    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    4.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    5.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    5.8429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7615    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9049    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    3.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    6.2554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5463    6.5104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1891    5.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8619    3.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    4.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9036    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    5.4304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4746    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7615    4.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181    5.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    2.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    3.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4759    5.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6193    2.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    6.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1891    6.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9036    4.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    7.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    8.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    8.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    5.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    4.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    4.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    3.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    5.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    4.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    5.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    7.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    5.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    7.9081    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    5.1285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    4.4140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1904    2.3515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 32 28  1  6  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 39 35  2  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 26  1  4  0  0  0
 45 33  2  0  0  0  0
 46 25  1  4  0  0  0
 46 41  2  0  0  0  0
 47 30  2  0  0  0  0
 47 39  1  0  0  0  0
 48 30  1  0  0  0  0
 48 40  2  0  0  0  0
 49 31  2  0  0  0  0
 49 35  1  0  0  0  0
 50 31  1  0  0  0  0
 50 40  1  0  0  0  0
 42 50  1  6  0  0  0
 51 33  1  0  0  0  0
 52 34  2  0  0  0  0
 36 53  1  1  0  0  0
 38 54  1  1  0  0  0
 55 41  1  0  0  0  0
 63 28  1  0  0  0  0
 64 29  1  0  0  0  0
 65 32  1  0  0  0  0
 65 42  1  0  0  0  0
 37 66  1  1  0  0  0
 68 56  1  0  0  0  0
 68 57  1  0  0  0  0
 68 58  2  0  0  0  0
 68 66  1  0  0  0  0
 69 59  1  0  0  0  0
 69 60  2  0  0  0  0
 69 63  1  0  0  0  0
 69 67  1  0  0  0  0
 70 61  1  0  0  0  0
 70 62  2  0  0  0  0
 70 64  1  0  0  0  0
 70 67  1  0  0  0  0
 71 27  1  0  0  0  0
 71 34  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB60198

> <GENERIC_NAME>
Cervonyl coenzyme A

> <CHEMICAL_FORMULA>
C43H66N7O17P3S

> <MOLECULAR_WEIGHT>
1078.007

> <EXACT_MASS>
1077.344873947

> <IUPAC_NAME>
(2S)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <TRADITIONAL_IUPAC_NAME>
(2S)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-h

> <INCHI_IDENTIFIER>
InChI=1/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38-,42-/s2

> <INCHI_KEY>
InChIKey=MENFZXMQSYYVRK-OUGQAOTINA-N

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_ACIDIC_PKA>
0.82

> <JCHEM_BASIC_PKA>
4.94

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
0.4

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
105.87

> <JCHEM_POLAR_SURFACE_AREA>
370.61

> <JCHEM_REFRACTIVITY>
272

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <ALOGPS_SOLUBILITY>
0.069 g/L

$$$$

  Mrv0541 05091314132D          

  6  5  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB60247

> <GENERIC_NAME>
4-Ammoniobutanal

> <CHEMICAL_FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <IUPAC_NAME>
4-aminobutanal

> <TRADITIONAL_IUPAC_NAME>
ω-aminoaldehyde

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2

> <INCHI_KEY>
InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-N

> <SMILES>
NCCCC=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
14.83

> <JCHEM_BASIC_PKA>
9.79

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.78

> <ALOGPS_LOGS>
0.47

> <JCHEM_POLARIZABILITY>
9.72

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
24.53

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
259 g/L

$$$$

  Mrv0541 05091314132D          

 11 10  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB60255

> <GENERIC_NAME>
L-Lyxonate

> <CHEMICAL_FORMULA>
C5H10O6

> <MOLECULAR_WEIGHT>
166.1293

> <EXACT_MASS>
166.047738052

> <IUPAC_NAME>
2,3,4,5-tetrahydroxypentanoic acid

> <TRADITIONAL_IUPAC_NAME>
2,3,4,5-tetrahydroxypentanoic acid

> <INCHI_IDENTIFIER>
InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)

> <INCHI_KEY>
InChIKey=QXKAIJAYHKCRRA-UHFFFAOYNA-N

> <SMILES>
OCC(O)C(O)C(O)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
3.39

> <JCHEM_BASIC_PKA>
-3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
-2.5

> <JCHEM_LOGP>
-2.8

> <ALOGPS_LOGS>
0.19

> <JCHEM_POLARIZABILITY>
14.36

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
32.31

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
258 g/L

$$$$

  Mrv0541 05091314142D          

  9  8  0  0  0  0            999 V2000
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  4  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB60268

> <GENERIC_NAME>
N-Acetylputrescinium

> <CHEMICAL_FORMULA>
C6H14N2O

> <MOLECULAR_WEIGHT>
130.1882

> <EXACT_MASS>
130.11061308

> <IUPAC_NAME>
N-(4-aminobutyl)ethanimidic acid

> <TRADITIONAL_IUPAC_NAME>
N-(4-aminobutyl)ethanimidic acid

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

> <INCHI_KEY>
InChIKey=KLZGKIDSEJWEDW-UHFFFAOYSA-N

> <SMILES>
CC(O)=NCCCCN

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
8.43

> <JCHEM_BASIC_PKA>
10.21

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-2

> <ALOGPS_LOGS>
-1.3

> <JCHEM_POLARIZABILITY>
15.35

> <JCHEM_POLAR_SURFACE_AREA>
58.61

> <JCHEM_REFRACTIVITY>
37.34

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
6.06 g/L

$$$$

  Mrv0541 05091314162D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB60291

> <GENERIC_NAME>
Methylammonium

> <CHEMICAL_FORMULA>
CH5N

> <MOLECULAR_WEIGHT>
31.0571

> <EXACT_MASS>
31.042199165

> <IUPAC_NAME>
methanamine

> <TRADITIONAL_IUPAC_NAME>
methylamine

> <INCHI_IDENTIFIER>
InChI=1S/CH5N/c1-2/h2H2,1H3

> <INCHI_KEY>
InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N

> <SMILES>
CN

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_BASIC_PKA>
10.08

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <ALOGPS_LOGP>
-1.1

> <JCHEM_LOGP>
-0.63

> <ALOGPS_LOGS>
1.07

> <JCHEM_POLARIZABILITY>
3.86

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
9.92

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
367 g/L

$$$$

  Mrv0541 05091314162D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
M  END
> <HMDB_ID>
HMDB60292

> <GENERIC_NAME>
Hydrogen cyanide

> <CHEMICAL_FORMULA>
CHN

> <MOLECULAR_WEIGHT>
27.0253

> <EXACT_MASS>
27.010899037

> <IUPAC_NAME>
formonitrile

> <TRADITIONAL_IUPAC_NAME>
cyclon

> <INCHI_IDENTIFIER>
InChI=1S/CHN/c1-2/h1H

> <INCHI_KEY>
InChIKey=LELOWRISYMNNSU-UHFFFAOYSA-N

> <SMILES>
C#N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_ACIDIC_PKA>
9.5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.35

> <ALOGPS_LOGS>
-0.92

> <JCHEM_POLARIZABILITY>
2.31

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
7.01

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
3.26 g/L

$$$$

  Mrv0541 05091314162D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <HMDB_ID>
HMDB60293

> <GENERIC_NAME>
Hydroxidodioxidosulfidosulfate

> <CHEMICAL_FORMULA>
H2O3S2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
113.94453531

> <IUPAC_NAME>
dihydroxy-1λ⁶-disulfen-1-one

> <TRADITIONAL_IUPAC_NAME>
thiosulfuric acid

> <INCHI_IDENTIFIER>
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)

> <INCHI_KEY>
InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-N

> <SMILES>
OS(O)(=O)=S

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
2.7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_LOGP>
0.048

> <JCHEM_POLARIZABILITY>
8.51

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
21.76

> <JCHEM_ROTATABLE_BOND_COUNT>
0

$$$$

  Mrv0541 05161317582D          

 27 30  0  0  0  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  1  0  0  0
 17  6  1  0  0  0  0
 17 13  1  6  0  0  0
 18  7  1  6  0  0  0
 18 16  1  0  0  0  0
 19  9  1  6  0  0  0
 19 16  1  0  0  0  0
 20  2  1  6  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  6  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 15 26  1  6  0  0  0
 27 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB60382

> <GENERIC_NAME>
3beta-Hydroxypregn-5-en-20-one sulfate

> <CHEMICAL_FORMULA>
C21H32O5S

> <MOLECULAR_WEIGHT>
396.541

> <EXACT_MASS>
396.197044824

> <IUPAC_NAME>
[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid

> <TRADITIONAL_IUPAC_NAME>
pregnenolone sulfate

> <INCHI_IDENTIFIER>
InChI=1/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/s2

> <INCHI_KEY>
InChIKey=DIJBBUIOWGGQOP-VUCNLTLINA-N

> <SMILES>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
-1.4

> <JCHEM_BASIC_PKA>
-7.4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
3.64

> <ALOGPS_LOGS>
-5.5

> <JCHEM_POLARIZABILITY>
43.8

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
103.75

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
0.0013 g/L

$$$$

  Mrv0541 05161317582D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <HMDB_ID>
HMDB60390

> <GENERIC_NAME>
4-Hydroxyphenyl acetate

> <CHEMICAL_FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <IUPAC_NAME>
4-hydroxyphenyl acetate

> <TRADITIONAL_IUPAC_NAME>
4-hydroxyphenyl acetate

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3

> <INCHI_KEY>
InChIKey=HBMCQTHGYMTCOF-UHFFFAOYSA-N

> <SMILES>
CC(=O)OC1=CC=C(O)C=C1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
9.49

> <JCHEM_BASIC_PKA>
-5.9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.28

> <ALOGPS_LOGS>
-1.7

> <JCHEM_POLARIZABILITY>
15.1

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.17

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
3.19 g/L

$$$$
