CHEBI:16166 - 2-caffeoylisocitric acid

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ChEBI Name 2-caffeoylisocitric acid
ChEBI ID CHEBI:16166
Definition The 2-caffeoyl derivative of isocitric acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:11533, CHEBI:1031, CHEBI:19489
Supplier Information
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Formula C15H14O10
Net Charge 0
Average Mass 354.26570
Monoisotopic Mass 354.059
InChI InChI=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-
InChIKey KYSQDMNDMYECNZ-RQOWECAXSA-N
SMILES OC(=O)CC(C(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 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 Sources
(E)-Caffeoylisocitrate KEGG COMPOUND
2-Caffeoylisocitrate KEGG COMPOUND
Database Link Database
C02927 KEGG COMPOUND
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Last Modified
04 August 2014