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CHEBI:27639 - (E)-2-benzylidenesuccinyl-CoA

ChEBI IDCHEBI:27639
ChEBI Name(E)-2-benzylidenesuccinyl-CoA
Stars
ASCII Name(E)-2-benzylidenesuccinyl-CoA
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid.
Secondary ChEBI IDsCHEBI:4731, CHEBI:10948, CHEBI:21124
Last Modified3 August 2014
DownloadsMolfile
FormulaC32H44N7O19P3S
Net Charge0
Average Mass955.723
Monoisotopic Mass955.16255
SMILESCC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(=C/c1ccccc1)CC(=O)O
InChIInChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1
InChIKeyCIZCKPNGZPENDV-RUCZCKOISA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(E)-2-benzylidenesuccinyl-CoA (CHEBI:27639) is a acyl-CoA (CHEBI:17984)
(E)-2-benzylidenesuccinyl-CoA (CHEBI:27639) is conjugate acid of (E)-2-benzylidenesuccinyl-CoA(5−) (CHEBI:58519)
Incoming Relation(s)
(E)-2-benzylidenesuccinyl-CoA(5−) (CHEBI:58519) is conjugate base of (E)-2-benzylidenesuccinyl-CoA (CHEBI:27639)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-2-(carboxymethyl)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
E-Phenylitaconyl-CoAKEGG COMPOUND
(E)-2-Benzylidenesuccinyl-CoAKEGG COMPOUND
(trans)-2-benzylidenesuccinyl-coenzyme AChEBI
(E)-2-benzylidenesuccinyl-coenzyme AChEBI
(trans)-2-benzylidenesuccinyl-CoAChEBI
Manual XrefsDatabases
C09818KEGG COMPOUND
c0342UM-BBD