Structure database (LMSD)

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LM IDLMPK12050039
Common NameIsoformononetin
Systematic Name-
Synonyms-
Exact Mass
268.0736 (neutral)    Calculate m/z:
FormulaC16H12O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID3764
METABOLOMICS IDFLIA1ANS0003
KEGG IDC12125
HMDB IDHMDB0033994
CHEBI ID29608
InChIKeyLNIQZRIHAMVRJA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3
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SMILES
C1(OC)=CC2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
229.62Topological Polar
Surface Area
59.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.07Molar
Refractivity
76.24