Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090041
Common NameDemethylwedelolactone
Systematic Name-
SynonymsNorwedelolactone
Exact Mass
300.0270 (neutral)    Calculate m/z:
FormulaC15H8O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5489605
METABOLOMICS IDFLIEACNS0001
HMDB IDHMDB0128455
CAYMAN ID11703
InChIKeyLUTYTNLPIUCKBJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(1
2)13/h1-4,16-19H
SMILESC1(O)C=C(O)C2C3OC4=CC(O)=C(O)C=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
215.43Topological Polar
Surface Area
124.27Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP3.41Molar
Refractivity
76.53