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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
Annotations; Similarity
Structure

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30320649
 
#1

MedChem Express: HY-F0001
Sigma Aldrich (Building Blocks): N6005|SIGMA, N1161|SIGMA, N8129|SIGMA
Toronto Research Chemicals: N201480
Biocyc via PubChem: NADH
BMRB via PubChem: bmse000054...24 total

lo: mol2, SDF, SMILES, flexibase
-5.46,-7.7,-144.18,8,21,-1, 664.438, 11
96014574
 
#2

SMPDB Small Molecule Pathway Database: HMDB61187
ref: mol2, SDF, SMILES, flexibase
9.32,20.12,-226.41,4,16,-3, 914.037, 41
mid: mol2, SDF, SMILES, flexibase
9.32,18.97,-118.39,5,16,-2, 915.045, 41
96014573
 
#3

SMPDB Small Molecule Pathway Database: HMDB61187
ref: mol2, SDF, SMILES, flexibase
9.32,21.09,-225.52,4,16,-3, 914.037, 41
mid: mol2, SDF, SMILES, flexibase
9.32,19.94,-116.13,5,16,-2, 915.045, 41
96014572
 
#4

SMPDB Small Molecule Pathway Database: HMDB61186
ref: mol2, SDF, SMILES, flexibase
9.32,19.95,-225.15,4,16,-3, 914.037, 41
mid: mol2, SDF, SMILES, flexibase
9.32,18.79,-113.2,5,16,-2, 915.045, 41
96014571
 
#5

SMPDB Small Molecule Pathway Database: HMDB61186
ref: mol2, SDF, SMILES, flexibase
9.32,20.06,-218.2,4,16,-3, 914.037, 41
mid: mol2, SDF, SMILES, flexibase
9.32,18.91,-109.85,5,16,-2, 915.045, 41
30724094
 
#6

Biocyc via PubChem: ALL-TRANS-HEXAPRENYL-DIPHOSPHATE
Bovine Metabolome: BMDB12188
ChEBI: CHEBI:58179, CHEBI:53047, CHEBI:17528
Collaborative Drug Discovery: 1029321
E. coli Metabolome Database: ECMDB20308...17 total

mid: mol2, SDF, SMILES, flexibase
8.65,18.79,-125.39,1,7,-2, 584.671, 20

Similar to: 34647008,
96014570
 
#7

SMPDB Small Molecule Pathway Database: HMDB11604
ref: mol2, SDF, SMILES, flexibase
-0.76,5.61,-341.65,6,24,-4, 931.789, 27
mid: mol2, SDF, SMILES, flexibase
-0.76,4.44,-218.45,7,24,-3, 932.797, 27
96014569
 
#8

SMPDB Small Molecule Pathway Database: HMDB11604
ref: mol2, SDF, SMILES, flexibase
-0.76,5.59,-341.66,6,24,-4, 931.789, 27
mid: mol2, SDF, SMILES, flexibase
-0.76,4.45,-218.5,7,24,-3, 932.797, 27
96014568
 
#9

SMPDB Small Molecule Pathway Database: HMDB11604
ref: mol2, SDF, SMILES, flexibase
-0.76,5.58,-341.72,6,24,-4, 931.789, 27
mid: mol2, SDF, SMILES, flexibase
-0.76,4.42,-218.22,7,24,-3, 932.797, 27
96014567
 
#10

SMPDB Small Molecule Pathway Database: HMDB11604
ref: mol2, SDF, SMILES, flexibase
-0.76,5.57,-341.78,6,24,-4, 931.789, 27
mid: mol2, SDF, SMILES, flexibase
-0.76,4.43,-218.26,7,24,-3, 932.797, 27
32840704
 
#11

BioSynth: P-1110
Biocyc via PubChem: CPD-8353
Bovine Metabolome: BMDB11503
ChEBI: CHEBI:73004
HMDB Endogenous: HMDB11503...11 total

388611
 
#12

Apollo Scientific Bioactives: BISC1017
Element Store BB: b2star-33868-03-0
EndoTherm: ENV092
Ryan Scientific: 107-58978
Sigma Aldrich (Building Blocks): 40407|ALDRICH...27 total

ref: mol2, SDF, SMILES, flexibase
-0.85,-1.33,-31.8,1,7,-1, 195.158, 0
ref: mol2, SDF, SMILES, flexibase
0.10,-1.15,-32.77,1,7,-1, 195.158, 0
mid: mol2, SDF, SMILES, flexibase
-0.36,0.72,-10.64,2,7,0, 196.166, 0
mid: mol2, SDF, SMILES, flexibase
-0.85,-1.3,-34.22,1,7,-1, 195.158, 0
mid: mol2, SDF, SMILES, flexibase
0.10,-1.17,-37.17,1,7,-1, 195.158, 0
hi: mol2, SDF, SMILES, flexibase
0.55,-1.61,-98.73,0,7,-2, 194.15, 0
32838271
 
#13

Sigma Aldrich (Building Blocks): P9789|SIGMA
Biocyc via PubChem: CPD-8260
Bovine Metabolome: BMDB10570
ChEBI: CHEBI:73205, CHEBI:72829
E. coli Metabolome Database: ECMDB10570...11 total

30725136
 
#14

AnalytiCon Discovery NP: NP-013870
BioSynth: P-1130
Cayman Chemical: 10172
Sigma Aldrich (Building Blocks): L5254|SIGMA
Toronto Research Chemicals: P157345...19 total


Similar to: 33822426, 33822427, 44305349, 44388369, 44405718, ... 11 in total.
32822151
 
#15

Chembo Pharma: KB-160123
Bovine Metabolome: BMDB10379
ChEMBL12: CHEMBL1234072, CHEMBL462723
ChEMBL19: CHEMBL462723
HMDB Endogenous: HMDB10379...15 total

96014566
 
#16

SMPDB Small Molecule Pathway Database: HMDB09970
ref: mol2, SDF, SMILES, flexibase
9.32,20.13,-232.81,4,16,-3, 914.037, 41
mid: mol2, SDF, SMILES, flexibase
9.32,19.02,-120.34,5,16,-2, 915.045, 41
96014565
 
#17

SMPDB Small Molecule Pathway Database: HMDB09970
ref: mol2, SDF, SMILES, flexibase
9.32,21.09,-229.48,4,16,-3, 914.037, 41
mid: mol2, SDF, SMILES, flexibase
9.32,19.95,-116.89,5,16,-2, 915.045, 41
96014564
 
#18

SMPDB Small Molecule Pathway Database: HMDB09969
ref: mol2, SDF, SMILES, flexibase
9.66,19.52,-29.6,7,16,0, 971.153, 44
96014563
 
#19

SMPDB Small Molecule Pathway Database: HMDB09969
ref: mol2, SDF, SMILES, flexibase
9.66,19.52,-34.19,7,16,0, 971.153, 44
96014562
 
#20

SMPDB Small Molecule Pathway Database: HMDB09969
ref: mol2, SDF, SMILES, flexibase
9.66,20.48,-29.93,7,16,0, 971.153, 44
96014561
 
#21

SMPDB Small Molecule Pathway Database: HMDB09969
ref: mol2, SDF, SMILES, flexibase
9.66,20.48,-31.93,7,16,0, 971.153, 44
24709355
 
#22

Sigma Aldrich (Building Blocks): P1348|SIGMA, P3275|SIGMA
Biocyc via PubChem: CPD-12819
Bovine Metabolome: BMDB08923
ChEBI: CHEBI:73005
E. coli Metabolome Database: ECMDB08923...14 total

hi: mol2, SDF, SMILES, flexibase
9.65,24.57,-50.89,2,9,-1, 690.964, 39
96014560
 
#23

SMPDB Small Molecule Pathway Database: HMDB06968
ref: mol2, SDF, SMILES, flexibase
9.33,22.8,-182.26,4,18,-2, 952.07, 42
96014559
 
#24

SMPDB Small Molecule Pathway Database: HMDB06870
ref: mol2, SDF, SMILES, flexibase
-4.03,-0.49,-342.14,7,25,-4, 863.626, 22
mid: mol2, SDF, SMILES, flexibase
-4.03,-1.77,-220.74,8,25,-3, 864.634, 22
96014558
 
#25

SMPDB Small Molecule Pathway Database: HMDB06870
ref: mol2, SDF, SMILES, flexibase
-4.03,-0.51,-342.4,7,25,-4, 863.626, 22
mid: mol2, SDF, SMILES, flexibase
-4.03,-1.8,-220.79,8,25,-3, 864.634, 22
30730155
 
#26

Bovine Metabolome: BMDB06866
ChEBI: CHEBI:48522
Food Database: FDB024122
HMDB Endogenous: HMDB06866
Human Metabolome Database: HMDB06866...9 total

mid: mol2, SDF, SMILES, flexibase
-4.45,2.99,-117.48,4,12,-1, 495.411, 10
lo: mol2, SDF, SMILES, flexibase
-4.45,3.4,-148.76,5,12,0, 496.419, 10

Similar to: 30730159, 30730162, 31976723,
30730152
 
#27

Bovine Metabolome: BMDB06866
ChEBI: CHEBI:48522
Food Database: FDB024122
HMDB Endogenous: HMDB06866
Human Metabolome Database: HMDB06866...9 total

mid: mol2, SDF, SMILES, flexibase
-4.45,2.17,-119.2,4,12,-1, 495.411, 10
lo: mol2, SDF, SMILES, flexibase
-4.45,2.59,-153.35,5,12,0, 496.419, 10

Similar to: 30730159, 30730162, 31976723,
30730137
 
#28

Bovine Metabolome: BMDB06865
Food Database: FDB024121
HMDB Endogenous: HMDB06865
Human Metabolome Database: HMDB06865
KEGG via PubChem: C15974...8 total

mid: mol2, SDF, SMILES, flexibase
-4.04,3.34,-123.16,4,12,-1, 509.438, 11
lo: mol2, SDF, SMILES, flexibase
-4.04,3.76,-150.93,5,12,0, 510.446, 11

Similar to: 30730142, 30730147,
30730133
 
#29

Bovine Metabolome: BMDB06865
Food Database: FDB024121
HMDB Endogenous: HMDB06865
Human Metabolome Database: HMDB06865
KEGG via PubChem: C15974...8 total

mid: mol2, SDF, SMILES, flexibase
-4.04,3.96,-117.71,4,12,-1, 509.438, 11
lo: mol2, SDF, SMILES, flexibase
-4.04,4.38,-153.45,5,12,0, 510.446, 11

Similar to: 30730142, 30730147,
40164535
 
#30

Bovine Metabolome: BMDB06823
E. coli Metabolome Database: ECMDB06823
Food Database: FDB024103
HMDB Endogenous: HMDB06823
Human Metabolome Database: HMDB06823...10 total

ref: mol2, SDF, SMILES, flexibase
-5.27,-6.28,-363.13,8,19,-4, 509.154, 12
mid: mol2, SDF, SMILES, flexibase
-5.27,-7.43,-229.98,9,19,-3, 510.162, 12
mid: mol2, SDF, SMILES, flexibase
-5.27,-6.67,-224.96,9,19,-3, 510.162, 12
lo: mol2, SDF, SMILES, flexibase
-5.27,-7.57,-227.03,10,19,-2, 511.17, 12
lo: mol2, SDF, SMILES, flexibase
-5.27,-7.56,-227.35,10,19,-2, 511.17, 12
lo: mol2, SDF, SMILES, flexibase
-5.27,-6.82,-220.2,10,19,-2, 511.17, 12
30725835
 
#31

Food Database: FDB024102
HMDB Endogenous: HMDB06822
Human Metabolome Database: HMDB06822
KEGG via PubChem: C05922
KEGG-C via PubChem: C05922...7 total

8220068
 
#32

Food Database: FDB024102
HMDB Endogenous: HMDB06822
Human Metabolome Database: HMDB06822
KEGG via PubChem: C05922
KEGG-C via PubChem: C05922...7 total

30725837
 
#33

Food Database: FDB024102
HMDB Endogenous: HMDB06822
Human Metabolome Database: HMDB06822
KEGG via PubChem: C05922
KEGG-C via PubChem: C05922...7 total

8220075
 
#34

ChEBI: CHEBI:929
Food Database: FDB024101
HMDB Endogenous: HMDB06821
Human Metabolome Database: HMDB06821
KEGG via PubChem: C05923...8 total

30725819
 
#35

Bovine Metabolome: BMDB06820
Food Database: FDB024100
HMDB Endogenous: HMDB06820
HMDB Food: HMDB06820
Human Metabolome Database: HMDB06820...12 total

ref: mol2, SDF, SMILES, flexibase
9.53,23.72,-38.39,0,4,-1, 575.854, 18

Similar to: 62592036, 62592037, 62592038, 62592040, ... 4 in total.
8220001
 
#36

SMPDB Small Molecule Pathway Database: HMDB06807
96014557
 
#37

SMPDB Small Molecule Pathway Database: HMDB06807
ref: mol2, SDF, SMILES, flexibase
-4.61,-1.99,-350.34,7,25,-4, 835.572, 22
mid: mol2, SDF, SMILES, flexibase
-4.61,-3.14,-227.65,8,25,-3, 836.58, 22
96014556
 
#38

SMPDB Small Molecule Pathway Database: HMDB06503
ref: mol2, SDF, SMILES, flexibase
-2.67,4.42,-351.64,6,24,-4, 881.644, 22
mid: mol2, SDF, SMILES, flexibase
-2.67,3.27,-228.78,7,24,-3, 882.652, 22
96014555
 
#39

SMPDB Small Molecule Pathway Database: HMDB06404
ref: mol2, SDF, SMILES, flexibase
-0.01,5.5,-341.72,6,24,-4, 917.762, 28
mid: mol2, SDF, SMILES, flexibase
-0.01,4.37,-218.66,7,24,-3, 918.77, 28
96014554
 
#40

Sigma Aldrich (Building Blocks): D5269|SIGMA
SMPDB Small Molecule Pathway Database: HMDB06404
Yeast Metabolome: YMDB00532
ref: mol2, SDF, SMILES, flexibase
-0.01,5.49,-341.9,6,24,-4, 917.762, 28
mid: mol2, SDF, SMILES, flexibase
-0.01,4.34,-218.34,7,24,-3, 918.77, 28
96014553
 
#41

SMPDB Small Molecule Pathway Database: HMDB06230
Yeast Metabolome: YMDB00521
ref: mol2, SDF, SMILES, flexibase
-5.90,-13.96,-445.54,9,30,-5, 814.948, 16
mid: mol2, SDF, SMILES, flexibase
-5.90,-8.21,-1386.55,4,30,-10, 809.908, 16
mid: mol2, SDF, SMILES, flexibase
-5.90,-8.21,-1397,4,30,-10, 809.908, 16
mid: mol2, SDF, SMILES, flexibase
-5.90,-8.21,-1407.45,4,30,-10, 809.908, 16
mid: mol2, SDF, SMILES, flexibase
-5.90,-8.21,-1419.25,4,30,-10, 809.908, 16
mid: mol2, SDF, SMILES, flexibase
-5.90,-8.22,-1424.08,4,30,-10, 809.908, 16
mid: mol2, SDF, SMILES, flexibase
-5.90,-8.22,-1407.01,4,30,-10, 809.908, 16
lo: mol2, SDF, SMILES, flexibase
-5.90,-10.51,-934.79,6,30,-8, 811.924, 16
96014552
 
#42

SMPDB Small Molecule Pathway Database: HMDB04836
ref: mol2, SDF, SMILES, flexibase
9.66,10.11,-16.74,9,14,0, 946.358, 42
96014551
 
#43

SMPDB Small Molecule Pathway Database: HMDB04836
ref: mol2, SDF, SMILES, flexibase
9.66,11.91,-17.24,9,14,0, 946.358, 42
96014550
 
#44

SMPDB Small Molecule Pathway Database: HMDB04836
ref: mol2, SDF, SMILES, flexibase
9.66,11.99,-16.19,9,14,0, 946.358, 42
96014549
 
#45

SMPDB Small Molecule Pathway Database: HMDB04836
ref: mol2, SDF, SMILES, flexibase
9.66,10.87,-16.4,9,14,0, 946.358, 42
85565361
 
#46

SMPDB Small Molecule Pathway Database: HMDB04249
Urine Metabolome: HMDB04249
85552377
 
#47

SMPDB Small Molecule Pathway Database: HMDB04249
Urine Metabolome: HMDB04249
ref: mol2, SDF, SMILES, flexibase
-4.93,-3.8,-464.78,4,22,-5, 639.158, 15
mid: mol2, SDF, SMILES, flexibase
-4.93,-1.51,-859.75,2,22,-7, 637.142, 15
mid: mol2, SDF, SMILES, flexibase
-4.93,-2.66,-634.67,3,22,-6, 638.15, 15
mid: mol2, SDF, SMILES, flexibase
-4.93,-2.66,-662.24,3,22,-6, 638.15, 15
lo: mol2, SDF, SMILES, flexibase
-4.93,-4.95,-306.77,5,22,-4, 640.166, 15
40164452
 
#48

BindingDB.org: 19478
Biocyc via PubChem: BIO-5-AMP
Bovine Metabolome: BMDB04220
E. coli Metabolome Database: ECMDB04220
Food Database: FDB023336...9 total

ref: mol2, SDF, SMILES, flexibase
-0.54,-0.17,-84.47,7,16,0, 573.525, 11
mid: mol2, SDF, SMILES, flexibase
-0.54,-1.81,-63.19,6,16,-1, 572.517, 11
96014548
 
#49

SMPDB Small Molecule Pathway Database: HMDB03949
ref: mol2, SDF, SMILES, flexibase
-1.27,3.8,-342.12,6,24,-4, 887.692, 25
mid: mol2, SDF, SMILES, flexibase
-1.27,2.65,-218.98,7,24,-3, 888.7, 25
96014547
 
#50

SMPDB Small Molecule Pathway Database: HMDB03949
ref: mol2, SDF, SMILES, flexibase
-1.27,3.78,-342.08,6,24,-4, 887.692, 25
mid: mol2, SDF, SMILES, flexibase
-1.27,2.63,-218.54,7,24,-3, 888.7, 25
96014546
 
#51

SMPDB Small Molecule Pathway Database: HMDB03948
ref: mol2, SDF, SMILES, flexibase
-0.26,5.36,-342.17,6,24,-4, 915.746, 27
mid: mol2, SDF, SMILES, flexibase
-0.26,4.23,-218.96,7,24,-3, 916.754, 27
96014545
 
#52

SMPDB Small Molecule Pathway Database: HMDB03948
Yeast Metabolome: YMDB00463
ref: mol2, SDF, SMILES, flexibase
-0.26,5.34,-342.16,6,24,-4, 915.746, 27
mid: mol2, SDF, SMILES, flexibase
-0.26,4.2,-218.54,7,24,-3, 916.754, 27
96014544
 
#53

SMPDB Small Molecule Pathway Database: HMDB03944
ref: mol2, SDF, SMILES, flexibase
-2.28,2.25,-342.07,6,24,-4, 859.638, 23
mid: mol2, SDF, SMILES, flexibase
-2.28,1.1,-218.88,7,24,-3, 860.646, 23
96014543
 
#54

SMPDB Small Molecule Pathway Database: HMDB03944
ref: mol2, SDF, SMILES, flexibase
-2.28,2.22,-342.16,6,24,-4, 859.638, 23
mid: mol2, SDF, SMILES, flexibase
-2.28,1.07,-218.62,7,24,-3, 860.646, 23
96014542
 
#55

SMPDB Small Molecule Pathway Database: HMDB03943
ref: mol2, SDF, SMILES, flexibase
-3.60,3.01,-349.69,6,25,-4, 875.637, 24
mid: mol2, SDF, SMILES, flexibase
-2.85,2.01,-404.71,6,25,-5, 874.629, 23
lo: mol2, SDF, SMILES, flexibase
-3.60,1.87,-226.31,7,25,-3, 876.645, 24
96014541
 
#56

SMPDB Small Molecule Pathway Database: HMDB03943
ref: mol2, SDF, SMILES, flexibase
-3.60,2.98,-349.53,6,25,-4, 875.637, 24
mid: mol2, SDF, SMILES, flexibase
-2.85,1.98,-404.59,6,25,-5, 874.629, 23
lo: mol2, SDF, SMILES, flexibase
-3.60,1.84,-226.04,7,25,-3, 876.645, 24
96014540
 
#57

SMPDB Small Molecule Pathway Database: HMDB03942
ref: mol2, SDF, SMILES, flexibase
-3.41,-0.02,-344.62,7,25,-4, 877.653, 24
mid: mol2, SDF, SMILES, flexibase
-3.41,-1.16,-221.49,8,25,-3, 878.661, 24
96014539
 
#58

SMPDB Small Molecule Pathway Database: HMDB03942
ref: mol2, SDF, SMILES, flexibase
-3.41,-0.05,-344.63,7,25,-4, 877.653, 24
mid: mol2, SDF, SMILES, flexibase
-3.41,-1.19,-221.05,8,25,-3, 878.661, 24
96014538
 
#59

SMPDB Small Molecule Pathway Database: HMDB03941
ref: mol2, SDF, SMILES, flexibase
-2.59,4.58,-349.67,6,25,-4, 903.691, 26
mid: mol2, SDF, SMILES, flexibase
-1.84,3.58,-404.89,6,25,-5, 902.683, 25
lo: mol2, SDF, SMILES, flexibase
-2.59,3.43,-226.31,7,25,-3, 904.699, 26
96014537
 
#60

SMPDB Small Molecule Pathway Database: HMDB03941
ref: mol2, SDF, SMILES, flexibase
-2.59,4.55,-349.64,6,25,-4, 903.691, 26
mid: mol2, SDF, SMILES, flexibase
-1.84,3.55,-404.8,6,25,-5, 902.683, 25
lo: mol2, SDF, SMILES, flexibase
-2.59,3.4,-225.96,7,25,-3, 904.699, 26
96014536
 
#61

SMPDB Small Molecule Pathway Database: HMDB03940
ref: mol2, SDF, SMILES, flexibase
-2.40,1.89,-369.82,7,25,-4, 905.707, 26
mid: mol2, SDF, SMILES, flexibase
-2.40,0.74,-234.06,8,25,-3, 906.715, 26
96014535
 
#62

SMPDB Small Molecule Pathway Database: HMDB03939
ref: mol2, SDF, SMILES, flexibase
-1.58,6.13,-349.65,6,25,-4, 931.745, 28
mid: mol2, SDF, SMILES, flexibase
-0.83,5.14,-405.07,6,25,-5, 930.737, 27
lo: mol2, SDF, SMILES, flexibase
-1.58,5,-226.31,7,25,-3, 932.753, 28
96014534
 
#63

SMPDB Small Molecule Pathway Database: HMDB03939
Yeast Metabolome: YMDB00474
ref: mol2, SDF, SMILES, flexibase
-1.58,6.11,-349.64,6,25,-4, 931.745, 28
mid: mol2, SDF, SMILES, flexibase
-0.83,5.11,-404.81,6,25,-5, 930.737, 27
lo: mol2, SDF, SMILES, flexibase
-1.58,4.96,-225.96,7,25,-3, 932.753, 28
96014533
 
#64

SMPDB Small Molecule Pathway Database: HMDB03938
ref: mol2, SDF, SMILES, flexibase
-1.39,3.45,-369.77,7,25,-4, 933.761, 28
mid: mol2, SDF, SMILES, flexibase
-1.39,2.3,-234.08,8,25,-3, 934.769, 28
12496212
 
#65

Chembo Pharma: KB-205114
Biocyc via PubChem: IMIDAZOLE_ACETALDEHYDE
Bovine Metabolome: BMDB03905
ChEBI: CHEBI:27398
ChemDB: 6917288...17 total

ref: mol2, SDF, SMILES, flexibase
0.16,2.54,-11.4,1,3,0, 110.116, 2
mid: mol2, SDF, SMILES, flexibase
0.16,3.02,-39.31,2,3,1, 111.124, 2
mid: mol2, SDF, SMILES, flexibase
0.17,2.93,-38.69,2,3,1, 111.124, 2
12496209
 
#66

Bovine Metabolome: BMDB03850
Food Database: FDB023237
HMDB Endogenous: HMDB03850
Human Metabolome Database: HMDB03850
SMPDB Small Molecule Pathway Database: HMDB03850...6 total


Similar to: 65731509,
96014532
 
#67

SMPDB Small Molecule Pathway Database: HMDB03712
Yeast Metabolome: YMDB00215
ref: mol2, SDF, SMILES, flexibase
0.75,6.9,-342.03,6,24,-4, 943.8, 29
mid: mol2, SDF, SMILES, flexibase
0.75,5.76,-218.55,7,24,-3, 944.808, 29
96014531
 
#68

Sigma Aldrich (Building Blocks): L2659|SIGMA
SMPDB Small Molecule Pathway Database: HMDB03571
Yeast Metabolome: YMDB00530
ref: mol2, SDF, SMILES, flexibase
1.00,7.04,-341.8,6,24,-4, 945.816, 30
mid: mol2, SDF, SMILES, flexibase
1.00,5.89,-218.29,7,24,-3, 946.824, 30
8216353
 
#69

Bovine Metabolome: BMDB03419
HMDB Endogenous: HMDB03419
Human Metabolome Database: HMDB03419
SMPDB Small Molecule Pathway Database: HMDB03419
64622150
 
#70

Haloacid dehalogenase HAD-EFI: 12405084
AK Scientific: Z6061
APIChem: AC-8227
Ark Pharm Building Blocks: AK113760
BePharm Building Blocks: B134704...28 total

13507961
 
#71

Bovine Metabolome: BMDB03335
E. coli Metabolome Database: ECMDB03335
Food Database: FDB023146
HMDB Endogenous: HMDB03335
Human Metabolome Database: HMDB03335...8 total

mid: mol2, SDF, SMILES, flexibase
-3.49,-3.57,-145.7,4,15,-2, 426.171, 6
95619099
 
#72

BioSynth: W-203591
Chembo Pharma: KB-12734
Element Store BB: b2star-708-79-2
Ryan Scientific: 107-58997
Sigma Aldrich (Building Blocks): M6885|SIGMA...17 total

96014530
 
#73

SMPDB Small Molecule Pathway Database: HMDB02845
ref: mol2, SDF, SMILES, flexibase
-2.03,2.4,-341.74,6,24,-4, 861.654, 24
mid: mol2, SDF, SMILES, flexibase
-2.03,1.24,-218.68,7,24,-3, 862.662, 24
96014529
 
#74

Sigma Aldrich (Building Blocks): H2012|SIGMA
SMPDB Small Molecule Pathway Database: HMDB02845
ref: mol2, SDF, SMILES, flexibase
-2.03,2.36,-341.93,6,24,-4, 861.654, 24
mid: mol2, SDF, SMILES, flexibase
-2.03,1.22,-218.29,7,24,-3, 862.662, 24
25722461
 
#75

Enolase via KEGG (EFI): C05828_1
AK Scientific: 2304AB
Anward: ANW-62010
Ark Pharm Building Blocks: AK102567
BePharm Building Blocks: B234106...25 total

18180322
 
#76

BindingDB.org: 82212
Bovine Metabolome: BMDB02752
ChemDB: 3968285, 3968283
Collaborative Drug Discovery: 42505, 1015587, 42504
DrugBank-experimental: DB02304...29 total

ref: mol2, SDF, SMILES, flexibase
3.76,10.98,-52.75,1,4,-1, 333.448, 12
ref: mol2, SDF, SMILES, flexibase
3.92,11.04,-56.78,1,4,-1, 333.448, 12
lo: mol2, SDF, SMILES, flexibase
3.92,9.07,-14.93,2,4,0, 334.456, 12
lo: mol2, SDF, SMILES, flexibase
3.76,8.86,-13.08,2,4,0, 334.456, 12
lo: mol2, SDF, SMILES, flexibase
3.76,8.86,-11.25,2,4,0, 334.456, 12
lo: mol2, SDF, SMILES, flexibase
3.76,9.01,-12.93,2,4,0, 334.456, 12
lo: mol2, SDF, SMILES, flexibase
3.76,9.01,-12.15,2,4,0, 334.456, 12

Similar to: 5273611, 4521814, 12496271, 12501870, ... 4 in total.
96014513
 
#77

Sigma Aldrich (Building Blocks): M1762|SIGMA
Sigma Aldrich (BB, Depleted): 67767|FLUKA
SMPDB Small Molecule Pathway Database: HMDB01269, HMDB02310
ref: mol2, SDF, SMILES, flexibase
-4.39,1.49,-408.05,6,26,-5, 862.574, 22
mid: mol2, SDF, SMILES, flexibase
-4.39,0.36,-279.49,7,26,-4, 863.582, 22
8551219
 
#78

SMPDB Small Molecule Pathway Database: HMDB02310
8216582
 
#79

Bovine Metabolome: BMDB02307
HMDB Endogenous: HMDB02307
HMDB Food: HMDB02307
Human Metabolome Database: HMDB02307
SMPDB Small Molecule Pathway Database: HMDB02307...5 total

96014528
 
#80

SMPDB Small Molecule Pathway Database: HMDB02255
ref: mol2, SDF, SMILES, flexibase
-4.39,0.95,-435.09,6,26,-5, 862.574, 22
mid: mol2, SDF, SMILES, flexibase
-4.39,-0.2,-294.2,7,26,-4, 863.582, 22
96014527
 
#81

SMPDB Small Molecule Pathway Database: HMDB02170
ref: mol2, SDF, SMILES, flexibase
-4.33,0.4,-352.73,6,25,-4, 833.556, 22
mid: mol2, SDF, SMILES, flexibase
-4.66,-0.67,-408.88,6,25,-5, 832.548, 21
lo: mol2, SDF, SMILES, flexibase
-4.33,-0.75,-230.12,7,25,-3, 834.564, 22
96014526
 
#82

SMPDB Small Molecule Pathway Database: HMDB02054
ref: mol2, SDF, SMILES, flexibase
-3.03,1.2,-342.79,6,24,-4, 845.611, 21
mid: mol2, SDF, SMILES, flexibase
-3.03,0.05,-219.5,7,24,-3, 846.619, 21
96014525
 
#83

SMPDB Small Molecule Pathway Database: HMDB02054
ref: mol2, SDF, SMILES, flexibase
-3.03,1.17,-342.82,6,24,-4, 845.611, 21
mid: mol2, SDF, SMILES, flexibase
-3.03,0.03,-219.17,7,24,-3, 846.619, 21
62088812
 
#84

Amidohydrolase AH-EFI: Cytosinediphosphate
Haloacid dehalogenase HAD-EFI: 12495268
AK Scientific: Z6060
American Custom Chemicals Corp.: NUC0002390
Ark Pharm Building Blocks: AK115810...45 total

12495258
 
#85

Molport: MolPort-020-004-776
AK Scientific: K270
APIChem: AC-8231
Ark Pharm Building Blocks: AK164749, AK-54718
Bide Pharmatech BB: BD74308...40 total


Similar to: 13434879, 13434881, 13434883, 13434884, 31494404, ... 14 in total.
95935318
 
#86

Molport: MolPort-020-004-776
AK Scientific: K270
Ark Pharm Building Blocks: AK-54718, AK164749
Bide Pharmatech BB: BD74308
BioSynth: W-201716...25 total

12495265
 
#87

Molport: MolPort-020-004-776
AK Scientific: K270
APIChem: AC-8231
Ark Pharm Building Blocks: AK-54718, AK164749
Bide Pharmatech BB: BD74308...49 total


Similar to: 13434879, 13434881, 13434883, 13434884, 31494404, ... 14 in total.
12495208
 
#88

BindingDB.org: 50016809
Biocyc via PubChem: CPD-611
Bovine Metabolome: BMDB01512
ChEBI: CHEBI:18284, CHEBI:58938, CHEBI:9534
Food Database: FDB022666...16 total


Similar to: 30724600, 36470935,
8218065
 
#89

BindingDB.org: 50016809
Biocyc via PubChem: CPD-611
Bovine Metabolome: BMDB01512
ChEBI: CHEBI:18284, CHEBI:58938, CHEBI:9534
Food Database: FDB022666...16 total


Similar to: 30724600, 36470935,
12495212
 
#90

BindingDB.org: 50016809
Biocyc via PubChem: CPD-611
Bovine Metabolome: BMDB01512
ChEBI: CHEBI:58938, CHEBI:9534, CHEBI:18284
Food Database: FDB022666...17 total


Similar to: 30724600, 36470935,
13522191
 
#91

Molport: MolPort-020-000-685
Ark Pharm Building Blocks: AK-54715
BePharm Building Blocks: B22373
BioSynth: W-203620
Molport BB: MolPort-020-000-685...20 total


Similar to: 31494397, 31494399, 31494400, 31494402, 31540695, ... 5 in total.
12495199
 
#92

Bovine Metabolome: BMDB01508
Food Database: FDB022662
HMDB Endogenous: HMDB01508
Human Metabolome Database: HMDB01508
SMPDB Small Molecule Pathway Database: HMDB01508...7 total


Similar to: 13434873, 13434875, 13434876, 13434878, 31494397, ... 10 in total.
96014524
 
#93

SMPDB Small Molecule Pathway Database: HMDB01493
ref: mol2, SDF, SMILES, flexibase
-2.80,1.43,-341.66,6,24,-4, 845.611, 21
mid: mol2, SDF, SMILES, flexibase
-2.80,0.28,-218.66,7,24,-3, 846.619, 21
96014523
 
#94

SMPDB Small Molecule Pathway Database: HMDB01493
ref: mol2, SDF, SMILES, flexibase
-2.80,1.42,-342.84,6,24,-4, 845.611, 21
mid: mol2, SDF, SMILES, flexibase
-2.80,0.27,-219.19,7,24,-3, 846.619, 21
53682927
 
#95

MedChem Express: HY-F0001
Sigma Aldrich (Building Blocks): N1161|SIGMA, N8129|SIGMA, N6005|SIGMA
Toronto Research Chemicals: N201480
Biocyc via PubChem: NADH
BMRB via PubChem: bmse000054...25 total

ref: mol2, SDF, SMILES, flexibase
-3.59,-5.8,-146.58,8,21,-2, 663.43, 11
mid: mol2, SDF, SMILES, flexibase
-5.53,-5.58,-152.56,8,21,-1, 664.438, 11

Similar to: 8681727,
96014522
 
#96

SMPDB Small Molecule Pathway Database: HMDB01484
ref: mol2, SDF, SMILES, flexibase
-4.51,1.48,-350.02,6,25,-4, 847.583, 22
mid: mol2, SDF, SMILES, flexibase
-3.92,0.46,-404.02,6,25,-5, 846.575, 21
lo: mol2, SDF, SMILES, flexibase
-4.51,0.34,-226.58,7,25,-3, 848.591, 22
96014521
 
#97

SMPDB Small Molecule Pathway Database: HMDB01484
Yeast Metabolome: YMDB00529
ref: mol2, SDF, SMILES, flexibase
-4.51,1.45,-349.87,6,25,-4, 847.583, 22
mid: mol2, SDF, SMILES, flexibase
-3.92,0.43,-403.76,6,25,-5, 846.575, 21
lo: mol2, SDF, SMILES, flexibase
-4.51,0.31,-226.2,7,25,-3, 848.591, 22
12495148
 
#98

Amidohydrolase AH-EFI: 2?-deoxyguanosinetri
AK Scientific: K710
American Custom Chemicals Corp.: NUC0002979
APIChem: AC-8233
Ark Pharm Building Blocks: AK-54720...34 total


Similar to: 13436570, 13436573, 13436576, 13436579, 13546384, ... 16 in total.
87520450
 
#99

AK Scientific: K710
Ark Pharm Building Blocks: AK-54720
Bide Pharmatech BB: BD123973
BioSynth: W-204094
J&K Chemical: A01276417...27 total

12495152
 
#100

Amidohydrolase AH-EFI: 2?-deoxyguanosinetri
AK Scientific: K710
American Custom Chemicals Corp.: NUC0002979
APIChem: AC-8233
Ark Pharm Building Blocks: AK-54720...35 total


Similar to: 13436570, 13436573, 13436576, 13436579, 13546384, ... 16 in total.

Old detail retrieval took 2 seconds.

start 0 size 100

select distinct(s.sub_id),s.smiles from substance s, catalog_item ci, catalog c where s.sub_id = ci.sub_id_fk and ci.cat_id_fk = c.cat_id and c.free=1 and ( c.cat_id = 792 ) limit 0,100

Smiles were