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CHEBI:16166 - 2-caffeoylisocitric acid

ChEBI IDCHEBI:16166
ChEBI Name2-caffeoylisocitric acid
Stars
DefinitionThe 2-caffeoyl derivative of isocitric acid.
Secondary ChEBI IDsCHEBI:1031, CHEBI:11533, CHEBI:19489
Last Modified3 August 2014
DownloadsMolfile
FormulaC15H14O10
Net Charge0
Average Mass354.267
Monoisotopic Mass354.05870
SMILESO=C(O)CC(C(=O)O)C(OC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-
InChIKeyKYSQDMNDMYECNZ-RQOWECAXSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-caffeoylisocitric acid (CHEBI:16166) has functional parent isocitric acid (CHEBI:30887)
2-caffeoylisocitric acid (CHEBI:16166) is a tricarboxylic acid (CHEBI:27093)
2-caffeoylisocitric acid (CHEBI:16166) is conjugate acid of 2-caffeoylisocitrate(3−) (CHEBI:57663)
Incoming Relation(s)
2-caffeoylisocitrate(3−) (CHEBI:57663) is conjugate base of 2-caffeoylisocitric acid (CHEBI:16166)
IUPAC Name 
1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid
Synonyms  Source
2-CaffeoylisocitrateKEGG COMPOUND
(E)-CaffeoylisocitrateKEGG COMPOUND
Manual XrefsDatabases
C02927KEGG COMPOUND
C02927KEGG COMPOUND