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CHEBI:169040 - Caffeoylmalic acid

ChEBI IDCHEBI:169040
ChEBI NameCaffeoylmalic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H12O8
Net Charge0
Average Mass296.231
Monoisotopic Mass296.05322
SMILESO=C(O)CC(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+
InChIKeyPMKQSEYPLQIEAY-DUXPYHPUSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Caffeoylmalic acid (CHEBI:169040) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Manual XrefsDatabases
HMDB0029318HMDB
4816367ChemSpider