5-Caffeoylshikimic acid

CAS	225937-10-0
Structure
Synonyms	(+)-Catechin monohydrate
IUPAC Name	(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate
Molecular Weight	308.29
Molecular Formula	C15H16O7
Canonical SMILES	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O
InChI	InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1
InChI Key	OFUMQWOJBVNKLR-NQQJLSKUSA-N
Melting Point	175-177 °C
Purity	98%
Appearance	Yellow powder