Structure database (LMSD)

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LM IDLMFA07050236
Common Name3-oxo-5,6-dehydrosuberyl-CoA
Systematic Name-
Synonyms3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-
carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-
dimethyl-4-oxobutyl] dihydrogen diphosphate}
Exact Mass
935.1575 (neutral)    Calculate m/z:
FormulaC29H44N7O20P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)56927757
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID63253
InChIKeyIFFFDKYRRUVOFP-NOQDIWQESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(
37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)
28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H
2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/
t17-,22-,23-,24+,28-/m1/s1
SMILESCC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC=CCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms60Rings3Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
755.78Topological Polar
Surface Area
420.07Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
24
 logP2.30Molar
Refractivity
206.68    
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