Catalog Number:
AG002IMN
Chemical Name:
BAICALIN HYDRATE
CAS Number:
206752-33-2
Molecular Formula:
C21H20O12
Molecular Weight:
464.3763
MDL Number:
MFCD00134418
IUPAC Name:
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;hydrate
InChI:
InChI=1S/C21H18O11.H2O/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29;/h1-7,16-19,21,23-27H,(H,28,29);1H2/t16-,17-,18+,19-,21+;/m0./s1
InChI Key:
WLEKZZMZTPAGDD-ZSESPEEFSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O.O
