CHEBI:87136 - trans-caffeoyl-CoA(4−)

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ChEBI Name trans-caffeoyl-CoA(4−)
ChEBI ID CHEBI:87136
ChEBI ASCII Name trans-caffeoyl-CoA(4-)
Definition An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-trans-caffeoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C30H38N7O19P3S
Net Charge -4
Average Mass 925.64700
Monoisotopic Mass 925.11780
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)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1
InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-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)\C=C\c1ccc(O)c(O)c1
ChEBI Ontology
Outgoing trans-caffeoyl-CoA(4−) (CHEBI:87136) is a caffeoyl-CoA(4−) (CHEBI:57372)
trans-caffeoyl-CoA(4−) (CHEBI:87136) is conjugate base of trans-caffeoyl-CoA (CHEBI:87449)
Incoming trans-caffeoyl-CoA (CHEBI:87449) is conjugate acid of trans-caffeoyl-CoA(4−) (CHEBI:87136)
Synonyms Sources
(E)-3,4-dihydroxycinnamoyl-CoA(4−) ChEBI
(E)-3,4-dihydroxycinnamoyl-coenzyme A(4−) ChEBI
(E)-caffeoyl-CoA UniProt
(E)-caffeoyl-CoA(4−) ChEBI
(E)-caffeoyl-coenzyme A(4−) ChEBI
trans-3,4-dihydroxycinnamoyl-CoA(4−) ChEBI
trans-3,4-dihydroxycinnamoyl-coenzyme A(4−) ChEBI
trans-caffeoyl-coenzyme A(4−) ChEBI
Manual Xref Database
CAFFEOYL-COA MetaCyc
View more database links
Last Modified
09 August 2019