EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:57355 - 4-coumaroyl-CoA(4−)

ChEBI IDCHEBI:57355
ChEBI Name4-coumaroyl-CoA(4−)
Stars
ASCII Name4-coumaroyl-CoA(4-)
DefinitionTetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified18 July 2020
DownloadsMolfile
FormulaC30H38N7O18P3S
Net Charge-4
Average Mass909.654
Monoisotopic Mass909.12288
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=Cc1ccc(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)/p-4/t19-,23-,24-,25+,29-/m1/s1
InChIKeyDMZOKBALNZWDKI-FUEUKBNZSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
4-coumaroyl-CoA(4−) (CHEBI:57355) has role human metabolite (CHEBI:77746)
4-coumaroyl-CoA(4−) (CHEBI:57355) is a acyl-CoA(4−) (CHEBI:58342)
4-coumaroyl-CoA(4−) (CHEBI:57355) is conjugate base of 4-coumaroyl-CoA (CHEBI:15499)
Incoming Relation(s)
trans-4-coumaroyl-CoA(4−) (CHEBI:85008) is a 4-coumaroyl-CoA(4−) (CHEBI:57355)
4-coumaroyl-CoA (CHEBI:15499) is conjugate acid of 4-coumaroyl-CoA(4−) (CHEBI:57355)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
4-coumaroyl-CoAUniProt