Structure database (LMSD)

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LM IDLMPK12090019
Common Name9-O-Methylcoumestrol
Systematic Name3-Hydroxy-9-methoxycoumestan
Synonyms4'-O-Methylcoumestrol
Exact Mass
282.0528 (neutral)    Calculate m/z:
FormulaC16H10O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5319565
METABOLOMICS IDFLIE1ANS0002
HMDB IDHMDB0033588
InChIKeyHHEZPZWGHDOWCQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10
)15/h2-7,17H,1H3
SMILESC1(O)C=CC2C3OC4=CC(OC)=CC=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings4Rotatable Bonds1
 van der Waals
Molecular Volume
215.15Topological Polar
Surface Area
72.81Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.31Molar
Refractivity
78.09