OntologiesslmclassesCHEBI:16112   
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chlorogenic acidImported
http://purl.obolibrary.org/obo/CHEBI_16112

A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin.

Defined bychebi
Also appears incdnofobigofoodon
Exact Synonyms
Chlorogenic acid
edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Related Synonyms
3-(3,4-Dihydroxycinnamoyl)quinic acid
3-Caffeoylquinic acid
3-O-Caffeoylquinic acid
5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
Caffeoyl quinic acid
Chlorogenate
trans-5-O-Caffeoyl-D-quinate
[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
class Information
charge

0

formula

C16H18O9

has_obo_namespace

chebi_ontology

inchi

InChI=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)/b4-2+/t11-,12-,14-,16+/m1/s1

inchikey

CWVRJTMFETXNAD-JUHZACGLSA-N

in_subset

3_STAR

mass

354.30870

monoisotopicmass

354.09508

smiles

O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

class Relations