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CHEBI:15518 - caffeoyl-CoA

ChEBI IDCHEBI:15518
ChEBI Namecaffeoyl-CoA
Stars
DefinitionAn acyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of caffeic acid.
Secondary ChEBI IDsCHEBI:3296, CHEBI:13930, CHEBI:22983
Last Modified11 August 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC30H42N7O19P3S
Net Charge0
Average Mass929.685
Monoisotopic Mass929.14690
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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)c1ccc(O)c(O)c1
InChIInChI=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
InChIKeyQHRGJMIMHCLHRG-FUEUKBNZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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-CoAKEGG COMPOUND
Manual XrefsDatabases
C00323KEGG COMPOUND
C00323KEGG COMPOUND
C00007281KNApSAcK
Registry NumbersSources
Reaxys:7683288Reaxys
CAS:53034-79-0KEGG COMPOUND
CAS:53034-79-0ChemIDplus