Structure database (LMSD)

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LM IDLMPK12050006
Common NamePuerarin 6''-acetate
Systematic Name-
Synonyms-
Exact Mass
458.1213 (neutral)    Calculate m/z:
FormulaC23H22O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257208
METABOLOMICS IDFLIA1ACS0002
InChIKeyWXJZLIXXIFBNNP-FROFXIEOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H22O10/c1-10(24)31-9-16-19(28)20(29)21(30)23(33-16)17-15(26)7-6-13-18(27)14(8-32-22(13)17)11-2-4-12(25)5-3-11/h2-8,16,19-21,23,25-26,28-30H,9H2,1H3/t16?,19-,20+,21?,23+/m1/s1
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SMILES
C1(O)=C([C@@H]2OC(COC(C)=O)[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 Atoms33Rings4Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
388.46Topological Polar
Surface Area
168.96Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP3.29Molar
Refractivity
116.16