CHEBI:87137 - dihydrocaffeoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name dihydrocaffeoyl-CoA(4−)
ChEBI ID CHEBI:87137
ChEBI ASCII Name dihydrocaffeoyl-CoA(4-)
Definition An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of hydrocaffeoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C30H40N7O19P3S
Net Charge -4
Average Mass 927.66300
Monoisotopic Mass 927.131
InChI InChI=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)/p-4/t19-,23-,24-,25+,29-/m1/s1
InChIKey NDSCGRAEWDSLKF-FUEUKBNZSA-J
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)CCc1ccc(O)c(O)c1
ChEBI Ontology
Outgoing dihydrocaffeoyl-CoA(4−) (CHEBI:87137) is a acyl-CoA(4−) (CHEBI:58342)
dihydrocaffeoyl-CoA(4−) (CHEBI:87137) is conjugate base of dihydrocaffeoyl-CoA (CHEBI:87451)
Incoming dihydrocaffeoyl-CoA (CHEBI:87451) is conjugate acid of dihydrocaffeoyl-CoA(4−) (CHEBI:87137)
Synonyms Sources
3-(3,4-dihydroxyphenyl)propanoyl-CoA(4−) SUBMITTER
3-(3,4-dihydroxyphenyl)propanoyl-coenzyme A(4−) ChEBI
dihydrocaffeoyl-coenzyme A(4−) ChEBI
hydrocaffeoyl-CoA UniProt
hydrocaffeoyl-CoA(4−) ChEBI
hydrocaffeoyl-coenzyme A(4−) ChEBI
Manual Xref Database
CPD-18003 MetaCyc
View more database links
Last Modified
11 August 2015