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CHEBI:175715 - 3-O-Caffeoyl-1-O-methylquinic acid

ChEBI IDCHEBI:175715
ChEBI Name3-O-Caffeoyl-1-O-methylquinic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC17H20O9
Net Charge0
Average Mass368.338
Monoisotopic Mass368.11073
SMILESCOC1(C(=O)O)CC(O)C(O)C(OC(=O)/C=C\c2ccc(O)c(O)c2)C1
InChIInChI=1S/C17H20O9/c1-25-17(16(23)24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22H,7-8H2,1H3,(H,23,24)/b5-3-
InChIKeyNRRBIAVXVIGMKC-HYXAFXHYSA-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)
3-O-Caffeoyl-1-O-methylquinic acid (CHEBI:175715) is a quinic acid (CHEBI:26493)
IUPAC Name 
3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-1-methoxycyclohexane-1-carboxylic acid
Manual XrefsDatabases
HMDB0039959HMDB
35014902ChemSpider