Structure database (LMSD)

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LM IDLMPK12050029
Common NameMaximaisoflavone J
Systematic Name7-Prenyloxy-4'-methoxyisoflavone
Synonyms-
Exact Mass
336.1362 (neutral)    Calculate m/z:
FormulaC21H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID177731
METABOLOMICS IDFLIA1ANI0003
InChIKeyXZMVXCSKRYOMID-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H20O4/c1-14(2)10-11-24-17-8-9-18-20(12-17)25-13-19(21(18)22)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3
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SMILES
C1(OC/C=C(/C)\C)C=CC2C(=O)C(C3=CC=C(OC)C=C3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
313.48Topological Polar
Surface Area
48.67Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP6.00Molar
Refractivity
100.00