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CHEBI:176204 - 1,4-Di-O-caffeoylquinic acid

ChEBI IDCHEBI:176204
ChEBI Name1,4-Di-O-caffeoylquinic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H24O12
Net Charge0
Average Mass516.455
Monoisotopic Mass516.12678
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O
InChIInChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
InChIKeyIYXQRCXQQWUFQV-RDJMKVHDSA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
1,4-Di-O-caffeoylquinic acid (CHEBI:176204) is a quinic acid (CHEBI:26493)
IUPAC Name 
(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
Manual XrefsDatabases
65793557ChemSpider