3-O-Caffeoylshikimic acid

CAS	180981-12-8
Synonyms	1-Cyclohexene-1-carboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxy-, (3R,4S,5R)-
IUPAC Name	(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid
Molecular Weight	336.29
Molecular Formula	C16H16O8
Canonical SMILES	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI	InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1
InChI Key	MRDAXWGGWWDUKL-VKJPNVGWSA-N
Boiling Point	632.6±55.0 °C
Purity	98%
Density	1.60±0.1 g/ml
pKa	4.27±0.70
Appearance	Solid