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4-O-trans-caffeoylquinic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_75491

A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid.

Term info

Label

4-O-trans-caffeoylquinic acid

Synonyms
  • (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid [ IUPAC ]

charge

0

formula

C16H18O9

has obo namespace

chebi_ontology

has related synonym

4-(3,4-Dihydroxycinnamoyl)quinic acid, 4-Caffeoylquinic acid, 4-O-caffeoylquinic acid, 4-O-(E)-caffeoylquinic acid, Cryptochlorogenic acid

id

CHEBI:75491

inchi

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

inchikey

GYFFKZTYYAFCTR-JUHZACGLSA-N

mass

354.30870

monoisotopicmass

354.09508

smiles

O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O