Structure database (LMSD)

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LM IDLMFA07050165
Common Name(Z)-2,3-dehydroadipoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2Z)-(5-carboxypent-2-enoyl)
sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]
dihydrogen diphosphate}
Synonyms2,3-dehydroadipyl-CoA
Exact Mass
893.1469 (neutral)    Calculate m/z:
FormulaC27H42N7O19P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)46926263
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID68471
InChIKeyZFXICKRXPZTFPB-FZHFFJAKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-
5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)
34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,
(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4-/t1
5-,20-,21-,22+,26-/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)/C=CCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
715.03Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP2.34Molar
Refractivity
197.06    
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