Structure database (LMSD)

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LM IDLMPK12111725
Common NameAstragalin (W)
Systematic Name-
SynonymsKaempferol 3-O-β-D-glucoside
Exact Mass
448.1006 (neutral)    Calculate m/z:
FormulaC21H20O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID44258797
METABOLOMICS IDFL5FAAGL0001
InChIKeyJPUKWEQWGBDDQB-ZVIPYZFUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17?,18?,21+/m1/s1
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SMILES
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)C(O)C3O)C(=O)C=2C(O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
365.29Topological Polar
Surface Area
192.35Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
11
 logP2.37Molar
Refractivity
110.47