Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090028
Common Name-
Systematic Name3-Hydroxy-8,9-dimethoxycoumestan
Synonyms-
Exact Mass
312.0634 (neutral)    Calculate m/z:
FormulaC17H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5748556
METABOLOMICS IDFLIE1CNS0004
HMDB IDHMDB0030561
InChIKeyPKLPURDVDNBFCI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19
)15(10)16/h3-7,18H,1-2H3
SMILESC1(O)C=CC2C3OC4=CC(OC)=C(OC)C=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