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CHEBI:57644 - chlorogenate

ChEBI IDCHEBI:57644
ChEBI Namechlorogenate
Stars
DefinitionA monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3.
Secondary ChEBI IDCHEBI:23144
Last Modified13 November 2017
DownloadsMolfile
FormulaC16H17O9
Net Charge-1
Average Mass353.303
Monoisotopic Mass353.08781
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1
InChIKeyCWVRJTMFETXNAD-JUHZACGLSA-M
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
chlorogenate (CHEBI:57644) has functional parent (−)-quinate (CHEBI:29751)
chlorogenate (CHEBI:57644) has role plant metabolite (CHEBI:76924)
chlorogenate (CHEBI:57644) is a monocarboxylic acid anion (CHEBI:35757)
chlorogenate (CHEBI:57644) is conjugate base of chlorogenic acid (CHEBI:16112)
Incoming Relation(s)
chlorogenic acid (CHEBI:16112) is conjugate acid of chlorogenate (CHEBI:57644)
IUPAC Name 
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate
Synonym  Source
chlorogenate anionChEBI
UniProt Name  Source
chlorogenateUniProt
Registry NumbersSources
Beilstein:6097142Beilstein