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CHEBI:145092 - 4-O-E-caffeoylquinic acid methyl ester

ChEBI IDCHEBI:145092
ChEBI Name4-O-E-caffeoylquinic acid methyl ester
Stars
Submittermwilliams
DownloadsMolfile
FormulaC17H20O9
Net Charge0
Average Mass368.338
Monoisotopic Mass368.11073
SMILESCOC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)C1
InChIInChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
InChIKeySMFKCIHIAHWGGL-AWOKGZDASA-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)
4-O-E-caffeoylquinic acid methyl ester (CHEBI:145092) has functional parent 4-O-trans-caffeoylquinic acid (CHEBI:75491)
4-O-E-caffeoylquinic acid methyl ester (CHEBI:145092) is a quinic acid (CHEBI:26493)
Manual XrefsDatabases
29408012ChemSpider