3-Feruloyl-4-caffeoylquinic acid

CAS	96990-65-7
Synonyms	Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3-dihydroxy-5-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1S,3R,4R,5R)-
IUPAC Name	(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Molecular Weight	530.48
Molecular Formula	C26H26O12
Canonical SMILES	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)(C(=O)O)O)O
InChI	InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5+,9-4+/t19-,21-,24-,26+/m1/s1
InChI Key	SDMADMBVKYOYQN-CSPRBKSFSA-N
Boiling Point	783.7±60.0 °C
Purity	98%
Density	1.56±0.1 g/ml
pKa	3.70±0.50
Appearance	Solid