CHEBI:87449 - trans-caffeoyl-CoA

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ChEBI Name trans-caffeoyl-CoA ChEBI ID CHEBI:87449 ChEBI ASCII Name trans-caffeoyl-CoA Definition A caffeoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-caffeic 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 C30H42N7O19P3S Net Charge 0 Average Mass 929.67600 Monoisotopic Mass 929.14690 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m1/s1 InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-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=C\c1ccc(O)c(O)c1 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 trans-caffeoyl-CoA (CHEBI:87449) has functional parent trans-caffeic acid (CHEBI:16433) trans-caffeoyl-CoA (CHEBI:87449) is a caffeoyl-CoA (CHEBI:15518) trans-caffeoyl-CoA (CHEBI:87449) is conjugate acid of trans-caffeoyl-CoA(4−) (CHEBI:87136) Incoming trans-caffeoyl-CoA(4−) (CHEBI:87136) is conjugate base of trans-caffeoyl-CoA (CHEBI:87449) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2E)-(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonyms Sources (E)-3,4-dihydroxycinnamoyl-CoA ChEBI (E)-3,4-dihydroxycinnamoyl-coenzyme A ChEBI (E)-caffeoyl-CoA ChEBI (E)-caffeoyl-coenzyme A ChEBI trans-3,4-dihydroxycinnamoyl-CoA ChEBI trans-3,4-dihydroxycinnamoyl-coenzyme A ChEBI trans-caffeoyl-coenzyme A ChEBI Manual Xref Database CAFFEOYL-COA MetaCyc View more database links Registry Numbers Types Sources 1021913-49-4 CAS Registry Number ChemIDplus 4779491 Reaxys Registry Number Reaxys Citation Type Source 2919878 PubMed citation Europe PMC Last Modified 11 August 2015