Structure database (LMSD)

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LM IDLMPK12050010
Common NamePuerarin 4'-methyl ether
Systematic Name-
Synonyms-
Exact Mass
430.1264 (neutral)    Calculate m/z:
FormulaC22H22O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257211
METABOLOMICS IDFLIA1ACS0006
InChIKeyUWRLUNPRLSNXRR-OEMYLOCWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/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(OC)=CC=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
365.01Topological Polar
Surface Area
151.89Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP3.02Molar
Refractivity
111.50