Structure database (LMSD)

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LM IDLMFA07050078
Common NameCoA(12:0(3Ke))
Systematic Name3-oxododecanoyl-CoA
Synonyms3-oxolauroyl-CoA
Exact Mass
963.2615 (neutral)    Calculate m/z:
FormulaC33H56N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)70698756
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyHQANBZHVWIDNQZ-VDAJAACXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12
-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)
26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-1
8H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26
?,27?,28+,32-/m1/s1
SMILESCCCCCCCCCC(=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(O)C1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings3Aromatic Rings2Rotatable Bonds30
 van der Waals
Molecular Volume
812.68Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP5.02Molar
Refractivity
223.28    
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