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1-O-caffeoylquinic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_136555

An alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid.

Term info

Label

1-O-caffeoylquinic acid

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

3_STAR

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

charge

0

formula

C16H18O9

has obo namespace

chebi_ontology

has related synonym

1-O-(trans-caffeoyl)quinic acid, 1-Caffeoylquinic acid, trans-1-o-Caffeoylquinic acid

id

CHEBI:136555

inchi

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

inchikey

GWTUHAXUUFROTF-JUHZACGLSA-N

mass

354.309

monoisotopicmass

354.09508

smiles

C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)O)O)C(O)=O