Structure database (LMSD)

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LM IDLMPK12050014
Common NameOnonin (W)
Systematic Name-
SynonymsFormononetin 7-O-glucoside
Exact Mass
430.1264 (neutral)    Calculate m/z:
FormulaC22H22O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257215
METABOLOMICS IDFLIA1AGS0002
InChIKeyMGJLSBDCWOSMHL-LCBBPUETSA-N  Show lipids differing only in stereochemistry/bond geometry
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+/m0/s1
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SMILES
C1(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)=CC2OC=C(C3=CC=C(OC)C=C3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
365.01Topological Polar
Surface Area
140.89Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP3.26Molar
Refractivity
112.03