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CHEBI:87451 - dihydrocaffeoyl-CoA

ChEBI IDCHEBI:87451
ChEBI Namedihydrocaffeoyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of dihydrocaffeic acid.
Last Modified11 January 2019
SubmitterSteve
DownloadsMolfile
FormulaC30H44N7O19P3S
Net Charge0
Average Mass931.701
Monoisotopic Mass931.16255
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)CCc1ccc(O)c(O)c1
InChIInChI=1S/C30H44N7O19P3S/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/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(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
InChIKeyNDSCGRAEWDSLKF-FUEUKBNZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
dihydrocaffeoyl-CoA (CHEBI:87451) has functional parent 3-(3,4-dihydroxyphenyl)propanoic acid (CHEBI:48400)
dihydrocaffeoyl-CoA (CHEBI:87451) is a acyl-CoA (CHEBI:17984)
dihydrocaffeoyl-CoA (CHEBI:87451) is conjugate acid of dihydrocaffeoyl-CoA(4−) (CHEBI:87137)
Incoming Relation(s)
dihydrocaffeoyl-CoA(4−) (CHEBI:87137) is conjugate base of dihydrocaffeoyl-CoA (CHEBI:87451)
Synonyms  Source
hydrocaffeoyl-coenzyme AChEBI
3-(3,4-dihydroxyphenyl)propanoyl-CoAChEBI
3-(3,4-dihydroxyphenyl)propanoyl-coenzyme AChEBI
hydrocaffeoyl-CoAChEBI
dihydrocaffeoyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-18003MetaCyc
Registry NumbersSources
Reaxys:22760301Reaxys