EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:134253 - 2-(p-coumaroyl)malic acid

ChEBI IDCHEBI:134253
ChEBI Name2-(p-coumaroyl)malic acid
Stars
ASCII Name2-(p-coumaroyl)malic acid
DefinitionA carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of malic acid.
Last Modified23 June 2017
Submittermwilliams
DownloadsMolfile
FormulaC13H12O7
Net Charge0
Average Mass280.232
Monoisotopic Mass280.05830
SMILESO=C(O)CC(OC(=O)C=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)
InChIKeyQVPHNABUSKBIMG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo Sapiens (ncbitaxon:9606)
urine (BTO:0001419) MetaboLights (MTBLS198)
urine (BTO:0001419) DOI (10.1007/s11306-015-0935-z)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
2-(p-coumaroyl)malic acid (CHEBI:134253) has functional parent 4-coumaric acid (CHEBI:36090)
2-(p-coumaroyl)malic acid (CHEBI:134253) has functional parent malic acid (CHEBI:6650)
2-(p-coumaroyl)malic acid (CHEBI:134253) has role human urinary metabolite (CHEBI:84087)
2-(p-coumaroyl)malic acid (CHEBI:134253) is a carboxylic ester (CHEBI:33308)
2-(p-coumaroyl)malic acid (CHEBI:134253) is a dicarboxylic acid (CHEBI:35692)
2-(p-coumaroyl)malic acid (CHEBI:134253) is a phenols (CHEBI:33853)
IUPAC Name 
2-{[3-(4-hydroxyphenyl)acryloyl]oxy}butanedioic acid
Synonyms  Source
2-(4-coumaroyl)malic acidChEBI
p-coumaroyl malic acidChEBI
O-(p-coumaroyl)malic acidChEBI
O-(4-coumaroyl)malic acidChEBI
Registry NumbersSources
Reaxys:27425998Reaxys