Structure database (LMSD)

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LM IDLMPK12050041
Common NamePueraria glycoside 1
Systematic Name-
Synonyms-
Exact Mass
432.1057 (neutral)    Calculate m/z:
FormulaC21H20O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257228
METABOLOMICS IDFLIA1CCS0001
InChIKeyGARZMRVWLORUSR-SZSUEBNWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/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)=C(O)C=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
356.50Topological Polar
Surface Area
183.12Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP2.42Molar
Refractivity
108.28