Structure database (LMSD)

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LM IDLMPK12050003
Common Name-
Systematic Name7-Acetyloxy-2-methylisoflavone
Synonyms-
Exact Mass
294.0892 (neutral)    Calculate m/z:
FormulaC18H14O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID268208
METABOLOMICS IDFLIA19NM0003
HMDB IDHMDB0029364
InChIKeyDPIAJERHFDBLPT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3
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SMILES
C1(OC(=O)C)=CC2OC(C)=C(C3C=CC=CC=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
261.58Topological Polar
Surface Area
56.51Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP4.59Molar
Refractivity
84.07