CHEBI:85531 - trans-4-coumaroyl-CoA

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ChEBI Name trans-4-coumaroyl-CoA
ChEBI ID CHEBI:85531
ChEBI ASCII Name trans-4-coumaroyl-CoA
Definition A 4-coumaroyl-CoA in which the double bond of the coumaroyl group has trans-geochemistry.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H42N7O18P3S
Net Charge 0
Average Mass 913.67700
Monoisotopic Mass 913.15199
InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
InChIKey DMZOKBALNZWDKI-MATMFAIHSA-N
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)cc1
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 trans-4-coumaroyl-CoA (CHEBI:85531) has functional parent trans-4-coumaric acid (CHEBI:32374)
trans-4-coumaroyl-CoA (CHEBI:85531) is a 4-coumaroyl-CoA (CHEBI:15499)
trans-4-coumaroyl-CoA (CHEBI:85531) is conjugate acid of trans-4-coumaroyl-CoA(4−) (CHEBI:85008)
Incoming trans-4-coumaroyl-CoA(4−) (CHEBI:85008) is conjugate base of trans-4-coumaroyl-CoA (CHEBI:85531)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
(E)-4-coumaroyl-CoA ChEBI
(E)-4-coumaroyl-coenzyme A ChEBI
trans-4-coumaroyl-coenzyme A ChEBI
Registry Numbers Types Sources
119785-99-8 CAS Registry Number ChemIDplus
6047295 Reaxys Registry Number Reaxys
Last Modified
22 April 2015