Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090026
Common Name8-Methoxycoumestrol
Systematic Name7,12-Dihydroxy-11-methoxycoumestan
Synonyms3'-Methoxycoumestrol
Exact Mass
298.0477 (neutral)    Calculate m/z:
FormulaC16H10O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44151023
METABOLOMICS IDFLIE1CNS0002
HMDB IDHMDB0030562
InChIKeyMQORJFLPGOCLDS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)21-15-8-3-2-7(17)4-11(8)22-16(19)14
(9)15/h2-6,17-18H,1H3
SMILESC1(O)C=CC2C3OC4=CC(O)=C(OC)C=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings4Rotatable Bonds1
 van der Waals
Molecular Volume
223.94Topological Polar
Surface Area
93.04Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.01Molar
Refractivity
79.75