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 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C15H14O10 Net Charge 0 Average Mass 354.26570 Monoisotopic Mass 354.05870 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 ) View more via ChEBI Ontology 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 Manual Xref Database C02927 KEGG COMPOUND View more database links Last Modified 04 August 2014