Ononin

CAS	486-62-4
Structure
Synonyms	4'-Methoxy-7-(β-D-glucopyranosyloxy)isoflavone
IUPAC Name	3-(4-Methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular Weight	430.4
Molecular Formula	C22H22O9
Canonical SMILES	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChI Key	MGJLSBDCWOSMHL-MIUGBVLSSA-N
Boiling Point	697.8±55.0 °C
Melting Point	216 °C
Purity	98%
Density	1.482±0.06 g/ml
pKa	12.71±0.70
Appearance	Off-white powder