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CHEBI:71163 - 2,3-didehydroadipoyl-CoA

ChEBI IDCHEBI:71163
ChEBI Name2,3-didehydroadipoyl-CoA
Stars
DefinitionA 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of hex-2-enedioic acid.
Last Modified5 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC27H42N7O19P3S
Net Charge0
Average Mass893.652
Monoisotopic Mass893.14690
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)/t15-,20-,21-,22+,26-/m1/s1
InChIKeyZFXICKRXPZTFPB-BIEWRJSYSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2,3-didehydroadipoyl-CoA (CHEBI:71163) has functional parent 2-hexenedioic acid (CHEBI:36192)
2,3-didehydroadipoyl-CoA (CHEBI:71163) is a 2-enoyl-CoA (CHEBI:19573)
2,3-didehydroadipoyl-CoA (CHEBI:71163) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
2,3-didehydroadipoyl-CoA (CHEBI:71163) is conjugate acid of 2,3-didehydroadipoyl-CoA(5−) (CHEBI:71044)
Incoming Relation(s)
2,3-didehydroadipoyl-CoA(5−) (CHEBI:71044) is conjugate base of 2,3-didehydroadipoyl-CoA (CHEBI:71163)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxypent-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
2,3-didehydroadipoyl-coenzyme AChEBI
Citations