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CHEBI:71044 - 2,3-didehydroadipoyl-CoA(5−)

ChEBI IDCHEBI:71044
ChEBI Name2,3-didehydroadipoyl-CoA(5−)
Stars
ASCII Name2,3-didehydroadipoyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 2,3-didehydroadipoyl-CoA.
Last Modified15 November 2012
SubmitterKAX
DownloadsMolfile
FormulaC27H37N7O19P3S
Net Charge-5
Average Mass888.612
Monoisotopic Mass888.11052
SMILES[H]C(CCC(=O)[O-])=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
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)/p-5/t15-,20-,21-,22+,26-/m1/s1
InChIKeyZFXICKRXPZTFPB-BIEWRJSYSA-I
ChEBI Ontology
Outgoing Relation(s)
2,3-didehydroadipoyl-CoA(5−) (CHEBI:71044) is a acyl-CoA oxoanion (CHEBI:58946)
2,3-didehydroadipoyl-CoA(5−) (CHEBI:71044) is conjugate base of 2,3-didehydroadipoyl-CoA (CHEBI:71163)
Incoming Relation(s)
(E)-2,3-didehydroadipoyl-CoA(5−) (CHEBI:195329) is a 2,3-didehydroadipoyl-CoA(5−) (CHEBI:71044)
2,3-didehydroadipoyl-CoA (CHEBI:71163) is conjugate acid of 2,3-didehydroadipoyl-CoA(5−) (CHEBI:71044)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylatopent-4-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
2,3-didehydroadipoyl-coenzyme A(5−)ChEBI
UniProt Name  Source
2,3-didehydroadipoyl-CoAUniProt
Citations