Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050249
Common Name3-Oxooctanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-
[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen
diphosphate}
Synonyms3-ketooctanoyl-CoA;3-ketooctanoyl-coenzyme A;3-oxooctanoyl-coenzyme A
Exact Mass
907.1989 (neutral)    Calculate m/z:
FormulaC29H48N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)11966162
METABOLOMICS ID-
KEGG IDC05267
HMDB IDHMDB03941
YMDB ID-
CHEBI ID28264
InChIKeyWPIVBCGRGVNDDT-CECATXLMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42
)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-
18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H
,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28
-/m1/s1
SMILESCCCCCC(=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@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings3Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
743.48Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP3.46Molar
Refractivity
204.81    
logo LIPID MAPS is funded by a Wellcome Trust.