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CHEBI:57663 - 2-caffeoylisocitrate(3−)

ChEBI IDCHEBI:57663
ChEBI Name2-caffeoylisocitrate(3−)
Stars
ASCII Name2-caffeoylisocitrate(3-)
DefinitionTricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3.
Last Modified4 June 2020
DownloadsMolfile
FormulaC15H11O10
Net Charge-3
Average Mass351.243
Monoisotopic Mass351.03687
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)/p-3/b4-2-
InChIKeyKYSQDMNDMYECNZ-RQOWECAXSA-K
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
Synonym  Source
2-caffeoylisocitrate trianionChEBI