Structure database (LMSD)

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LM IDLMPK12050035
Common NameCalopogoniumisoflavone A
Systematic Name-
Synonyms-
Exact Mass
334.1205 (neutral)    Calculate m/z:
FormulaC21H18O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID354119
METABOLOMICS IDFLIA1ANP0003
InChIKeyQLPJSBWLIFSIMS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H18O4/c1-21(2)11-10-15-18(25-21)9-8-16-19(22)17(12-24-20(15)16)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3
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SMILES
C12OC(C)(C)C=CC=1C1OC=C(C3C=CC(OC)=CC=3)C(=O)C=1C=C2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
301.12Topological Polar
Surface Area
50.74Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP5.84Molar
Refractivity
98.83