CHEBI:57663 - 2-caffeoylisocitrate(3−)

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ChEBI Name 2-caffeoylisocitrate(3−)
ChEBI ID CHEBI:57663
ChEBI ASCII Name 2-caffeoylisocitrate(3-)
Definition Tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C15H11O10
Net Charge -3
Average Mass 351.24180
Monoisotopic Mass 351.03687
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)/p-3/b4-2-
InChIKey KYSQDMNDMYECNZ-RQOWECAXSA-K
SMILES Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O
ChEBI Ontology
Outgoing 2-caffeoylisocitrate(3−) (CHEBI:57663) is a tricarboxylic acid trianion (CHEBI:27092)
2-caffeoylisocitrate(3−) (CHEBI:57663) is conjugate base of 2-caffeoylisocitric acid (CHEBI:16166)
Incoming 2-caffeoylisocitric acid (CHEBI:16166) is conjugate acid of 2-caffeoylisocitrate(3−) (CHEBI:57663)
IUPAC Name
1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylate
Synonyms Sources
2-caffeoylisocitrate UniProt
2-caffeoylisocitrate trianion ChEBI
Last Modified
13 November 2017