Structure Database (LMSD)

Common Name
trans-2-Enoyl-OPC4-CoA
Systematic Name
Synonyms
  • {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-4-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
LM ID
LMFA07050380
Status
Active
Exact Mass
Calculate m/z
985.245899
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
QSAQFDYWYNLXEC-GUQXGGMCSA-N
InChi (Click to copy)
InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21-,22-,24+,28+,29+,30-,34+/m0/s1
SMILES (Click to copy)
C(=C/C[C@H]1CCC(=O)[C@H]1C/C=C\CC)\C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)=O

References

Other Databases

KEGG ID
HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 4
Aromatic Rings 2
Rotatable Bonds 26
Van der Waals Molecular Volume 829.64
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 4.81
Molar Refractivity 230.07

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Created at
-
Updated at
13th Sep 2021