CHEBI:145094 - 3-O-caffeoylquinic acid methyl ester

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ChEBI Name 3-O-caffeoylquinic acid methyl ester
ChEBI ID CHEBI:145094
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C17H20O9
Net Charge 0
Average Mass 368.338
Monoisotopic Mass 368.11073
InChI InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
InChIKey MZNIJRAPCCELQX-AWOKGZDASA-N
SMILES [C@@]1(C(OC)=O)(C[C@H]([C@H](O)[C@@H](C1)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via quinic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-O-caffeoylquinic acid methyl ester (CHEBI:145094) is a quinic acid (CHEBI:26493)