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

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ChEBI Name 4-O-E-caffeoylquinic acid methyl ester
ChEBI ID CHEBI:145092
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(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
InChIKey SMFKCIHIAHWGGL-AWOKGZDASA-N
SMILES C1=CC(=C(C=C1/C=C/C(O[C@@H]2[C@H](O)C[C@](C[C@H]2O)(C(OC)=O)O)=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 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 Xref Database
29408012 ChemSpider
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