CHEBI:22746 - 2-benzylsuccinyl-CoA

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ChEBI Name 2-benzylsuccinyl-CoA ChEBI ID CHEBI:22746 Definition An ω-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C32H46N7O19P3S Net Charge 0 Average Mass 957.73070 Monoisotopic Mass 957.17820 InChI InChI=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 InChIKey KIRGTNPWUTXDFF-OUDFDEKCSA-N SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccccc1 Roles Classification Chemical Role(s): acyl donor Any donor that can transfer acyl groups between molecular entities. (via acyl-CoA ) View more via ChEBI Ontology ChEBI Ontology Outgoing 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 (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 Sources 2-benzylsuccinoyl-coenzyme A ChEBI 2-benzylsuccinyl-CoA ChEBI 2-benzylsuccinyl-coenzyme A ChEBI Benzylsuccinyl-CoA KEGG COMPOUND Last Modified 11 August 2011