EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:85531 - trans-4-coumaroyl-CoA

ChEBI IDCHEBI:85531
ChEBI Nametrans-4-coumaroyl-CoA
Stars
ASCII Nametrans-4-coumaroyl-CoA
DefinitionA 4-coumaroyl-CoA in which the double bond of the coumaroyl group has trans-geochemistry.
Last Modified22 April 2015
SubmitterSteve
DownloadsMolfile
FormulaC30H42N7O18P3S
Net Charge0
Average Mass913.686
Monoisotopic Mass913.15199
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)/C=C/c1ccc(O)cc1
InChIInChI=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
InChIKeyDMZOKBALNZWDKI-MATMFAIHSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
(E)-4-coumaroyl-CoAChEBI
(E)-4-coumaroyl-coenzyme AChEBI
trans-4-coumaroyl-coenzyme AChEBI
Registry NumbersSources
Reaxys:6047295Reaxys
CAS:119785-99-8ChemIDplus