Structure database (LMSD)

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LM IDLMFA07050118
Common Name(3S)-3-isopropenyl-6-oxoheptanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-
{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)
butyl] dihydrogen diphosphate}
Synonyms(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA;(3S)-3-isopropenyl-6-oxoenanthoyl-
CoA;(3S)-3-isopropenyl-6-oxoenanthoyl-coenzyme A;(3S)-3-isopropenyl-6-
oxoheptanoyl-coenzyme A
Exact Mass
933.2146 (neutral)    Calculate m/z:
FormulaC31H50N7O18P3S
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], Carbocyclic fatty acids[FA0114]
PubChem CID11966312
HMDB IDHMDB0062370
CHEBI ID212
InChIKeyVMTHAXKUEKKCEY-PNPVFPMQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34
-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)
30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14
H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+
,24+,25+,26-,30+/m0/s1
SMILES[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=
O)NCCC(=O)NCCSC(C[C@H](CCC(=O)C)C(=C)C)=O)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms60Rings3Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
775.44Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP3.87Molar
Refractivity
213.88