CHEBI:15518 - caffeoyl-CoA

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ChEBI Name caffeoyl-CoA ChEBI ID CHEBI:15518 Definition An acyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of caffeic acid. Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:3296, CHEBI:13930, CHEBI:22983 Supplier Information No supplier information found for this compound. 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 929.67754 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)/t19-,23-,24-,25+,29-/m1/s1 InChIKey QHRGJMIMHCLHRG-FUEUKBNZSA-N SMILES [H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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)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 caffeoyl-CoA (CHEBI:15518) has functional parent caffeic acid (CHEBI:36281) caffeoyl-CoA (CHEBI:15518) is a acyl-CoA (CHEBI:17984) caffeoyl-CoA (CHEBI:15518) is conjugate acid of caffeoyl-CoA(4−) (CHEBI:57372) Incoming trans-caffeoyl-CoA (CHEBI:87449) is a caffeoyl-CoA (CHEBI:15518) caffeoyl-CoA(4−) (CHEBI:57372) is conjugate base of caffeoyl-CoA (CHEBI:15518) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonym Source Caffeoyl-CoA KEGG COMPOUND Manual Xrefs Databases C00007281 KNApSAcK C00323 KEGG COMPOUND View more database links Registry Numbers Types Sources 53034-79-0 CAS Registry Number ChemIDplus 7683288 Reaxys Registry Number Reaxys Last Modified 11 August 2015