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CHEBI:22746 - 2-benzylsuccinyl-CoA

ChEBI IDCHEBI:22746
ChEBI Name2-benzylsuccinyl-CoA
Stars
DefinitionAn ω-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid.
Last Modified11 August 2011
DownloadsMolfile
FormulaC32H46N7O19P3S
Net Charge0
Average Mass957.739
Monoisotopic Mass957.17820
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(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C32H46N7O19P3S/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/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19?,20-,24-,25-,26+,30-/m1/s1
InChIKeyKIRGTNPWUTXDFF-OUDFDEKCSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-benzylsuccinyl-CoA (CHEBI:22746) has functional parent coenzyme A (CHEBI:15346)
2-benzylsuccinyl-CoA (CHEBI:22746) is a ω-carboxyacyl-CoA (CHEBI:37555)
Incoming Relation(s)
(R)-2-benzylsuccinyl-CoA (CHEBI:10970) is a 2-benzylsuccinyl-CoA (CHEBI:22746)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-benzyl-3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
Benzylsuccinyl-CoAKEGG COMPOUND
2-benzylsuccinyl-coenzyme AChEBI
2-benzylsuccinyl-CoAChEBI
2-benzylsuccinoyl-coenzyme AChEBI