3-O-Caffeoylquinic acid methyl ester

• CAT Number: I018476
• CAS Number: 123483-19-2
• Molecular Formula: C17H20O9
• Molecular Weight: 368.34
• Purity: ≥95%
• Synonyms: methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
• 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: COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O

3-O-Caffeoylquinic acid methyl ester is a chemical constituent of Pyrrosia calvata[1].

Reference

[1]. Chen YJ, et al. Chemical Constituents of Pyrrosia calvata. Nat Prod Commun. 2015 Jul;10(7):1191-3.
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