Structure database (LMSD)

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LM IDLMFA07050281
Common NameAcetyl-CoA
Systematic Name3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-
oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
SynonymsAcCoA;S-acetyl-CoA;S-acetyl-coenzyme A
Exact Mass
809.1258 (neutral)    Calculate m/z:
FormulaC23H38N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)444493
METABOLOMICS ID-
KEGG IDC00024
HMDB IDHMDB01206
YMDB ID-
CHEBI ID15351
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-
50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)
27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,
40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
SMILESCC(=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)[n]1c[n]c2c(N)[n]c[n]c12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings3Aromatic Rings2Rotatable Bonds20
 van der Waals
Molecular Volume
633.53Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP1.94Molar
Refractivity
176.72    
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