Structure database (LMSD)

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LM IDLMPK12050042
Common NamePueraria glycoside 3
Systematic Name-
Synonyms-
Exact Mass
446.1213 (neutral)    Calculate m/z:
FormulaC22H22O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257229
METABOLOMICS IDFLIA1CCS0002
InChIKeyHQQUZVFMUSCUJS-OEMYLOCWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15?,18-,19+,20?,22+/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(OC)C=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
373.80Topological Polar
Surface Area
172.12Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP2.72Molar
Refractivity
113.17