Structure database (LMSD)

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LM IDLMPK12050001
Common Name-
Systematic Name7-Hydroxy-2-methylisoflavone
Synonyms-
Exact Mass
252.0786 (neutral)    Calculate m/z:
FormulaC16H12O3
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID5380976
METABOLOMICS IDFLIA19NM0001
HMDB IDHMDB0033979
InChIKeyBBCDTCKKROIGAB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3
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SMILES
C1(O)=CC2OC(C)=C(C3C=CC=CC=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
220.83Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.37Molar
Refractivity
74.43