Structure database (LMSD)

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LM IDLMFA07050382
Common Nametrans-2-Enoyl-OPC8-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)-8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-
yl]cyclopentyl]oct-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)
propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Exact Mass
1041.3085 (neutral)    Calculate m/z:
FormulaC39H62N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
AbbrevCoA 18:4;O
PubChem CID53480664
KEGG IDC16328
HMDB IDHMDB0011122
InChIKeyWDBPMRZYBZCIQE-DZXUBONNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1
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SMILES
C([C@H]1CCC(=O)[C@H]1C/C=C\CC)CCCC/C=C/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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms68Rings4Aromatic Rings2Rotatable Bonds30
 van der Waals
Molecular Volume
898.84Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
25
 logP6.37Molar
Refractivity
248.54