Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090025
Common NameMedicagol
Systematic Name3-Hydroxy-8,9-methylenedioxycoumestan
Synonyms7-Hydroxy-11,12-methylenedioxycoumestan
Exact Mass
296.0321 (neutral)    Calculate m/z:
FormulaC16H8O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5319322
METABOLOMICS IDFLIE1CNS0001
HMDB IDHMDB0033831
InChIKeyURMVEUAWRUQHON-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-1
5(8)14/h1-5,17H,6H2
SMILESC1(O)C=CC2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings5Aromatic Rings3Rotatable Bonds0
 van der Waals
Molecular Volume
222.48Topological Polar
Surface Area
84.34Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP3.90Molar
Refractivity
75.89