Structure database (LMSD)

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LM IDLMPK12050043
Common NamePseudobaptigenin 7-O-glucoside
Systematic NameRothindin
Synonyms-
Exact Mass
444.1057 (neutral)    Calculate m/z:
FormulaC22H20O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257230
METABOLOMICS IDFLIA1CGS0001
InChIKeyGWACEFYEIOPAJV-BLQBXXAQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2/t17?,19-,20+,21?,22-/m1/s1
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SMILES
O([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C1C=CC2C(=O)C(C3C=CC4OCOC=4C=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
361.44Topological Polar
Surface Area
154.26Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
10
 logP2.98Molar
Refractivity
111.60