Structure database (LMSD)

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LM IDLMPK12090020
Common NameCoumestrol dimethyl ether
Systematic Name3,9-Dimethylcoumestan
SynonymsDi-O-methylcoumestrol
Exact Mass
296.0685 (neutral)    Calculate m/z:
FormulaC17H12O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID2785731
METABOLOMICS IDFLIE1ANS0003
InChIKeyPXHLPCBBXPHBHP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H12O5/c1-19-9-3-5-11-13(7-9)21-16-12-6-4-10(20-2)8-14(12)22-17(18)15
(11)16/h3-8H,1-2H3
SMILESC1(OC)C=CC2C3OC4=CC(OC)=CC=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
232.45Topological Polar
Surface Area
61.81Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP4.61Molar
Refractivity
82.97