Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090018
Common NameCoumestrol (W)
Systematic Name3,9-Dihydroxycoumestan
SynonymsCumestrol
Exact Mass
268.0372 (neutral)    Calculate m/z:
FormulaC15H8O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5281707
METABOLOMICS IDFLIE1ANS0001
HMDB IDHMDB0002326
CAYMAN ID11730
InChIKeyZZIALNLLNHEQPJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h
1-6,16-17H
SMILESC1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings4Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
197.85Topological Polar
Surface Area
83.81Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP4.00Molar
Refractivity
73.20