Structure database (LMSD)

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LM IDLMFA07050242
Common Name3-Ketohexanoyl-CoA
Systematic Name3-Oxohexanoyl-CoA
Synonyms3-Ketohexanoyl-coenzyme A;3-oxohexanoyl-coenzyme A;Coenzyme A, S-(3-
oxohexanoate);adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-
dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)
ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
Exact Mass
879.1676 (neutral)    Calculate m/z:
FormulaC27H44N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)3082152
KEGG IDC05269
HMDB IDHMDB03943
CHEBI ID27648
InChIKeyNFOYYXQAVVYWKV-HDRQGHTBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39
)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-
14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36
)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s
1
SMILESCCCC(=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 Atoms56Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
708.88Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP2.68Molar
Refractivity
195.58    
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