Structure database (LMSD)

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LM IDLMPK12090031
Common NameWairol
Systematic Name3-Hydroxy-7,9-dimethoxycoumestan
Synonyms7-Hydroxy-10,12-dimethoxycoumestan
Exact Mass
312.0634 (neutral)    Calculate m/z:
FormulaC17H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5488650
METABOLOMICS IDFLIE1LNS0003
HMDB IDHMDB0033993
InChIKeyGYNHMEBOILXPQT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H12O6/c1-20-9-6-12(21-2)14-13(7-9)22-16-10-4-3-8(18)5-11(10)23-17(19
)15(14)16/h3-7,18H,1-2H3
SMILESC1(O)C=CC2C3OC4=CC(OC)=CC(OC)=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
241.24Topological Polar
Surface Area
82.04Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.32Molar
Refractivity
84.64