Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090048
Common Name-
Systematic Name2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan
Synonyms-
Exact Mass
356.0532 (neutral)    Calculate m/z:
FormulaC18H12O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44257536
METABOLOMICS IDFLIEECNS0001
InChIKeyPOCRQIUFZUZJBZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H12O8/c1-21-12-5-11-14(17(22-2)15(12)19)16-13(18(20)26-11)7-3-9-10(2
4-6-23-9)4-8(7)25-16/h3-5,19H,6H2,1-2H3
SMILESC1(OC)C(O)=C(OC)C2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
274.66Topological Polar
Surface Area
102.80Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
8
 logP3.92Molar
Refractivity
88.99