Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090037
Common NameSophoracoumestan B
Systematic Name3-Hydroxy-4-methoxy-8,9-methylenedioxycoumestan
Synonyms-
Exact Mass
326.0427 (neutral)    Calculate m/z:
FormulaC17H10O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID11131193
METABOLOMICS IDFLIE3CNS0001
InChIKeyWFBFYJLFWIJBFD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H10O7/c1-20-16-9(18)3-2-7-14-13(17(19)24-15(7)16)8-4-11-12(22-6-21-1
1)5-10(8)23-14/h2-5,18H,6H2,1H3
SMILESC1(O)C=CC2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
248.57Topological Polar
Surface Area
93.57Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP3.91Molar
Refractivity
82.44