4-O-Caffeoylquinic Acid

Analyte Name

4-O-Caffeoylquinic Acid

CAS Number

905-99-7

Molecular Formula

C16 H18 O9

Molecular Weight

354.31

Accurate Mass

354.0951

SMILES

O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)C=Cc2ccc(O)c(O)c2)C(=O)O

InChI

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

IUPAC

(3R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3,5-trihydroxycyclohexane-1-carboxylic acid

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

>95% (HPLC)