Structure database (LMSD)

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LM IDLMPK12050005
Common NamePuerarin (W)
Systematic Name-
SynonymsKakonein
Exact Mass
416.1107 (neutral)    Calculate m/z:
FormulaC21H20O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257207
METABOLOMICS IDFLIA1ACS0001
InChIKeyHKEAFJYKMMKDOR-SZSUEBNWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14?,17-,18+,19?,21+/m1/s1
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SMILES
C1(O)=C([C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
347.71Topological Polar
Surface Area
162.89Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP2.72Molar
Refractivity
106.62