Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100011
Common NameKuhlmannin
Systematic Name6-Hydroxy-7,8-dimethoxy-4-phenylcoumarin
Synonyms-
Exact Mass
298.0841 (neutral)    Calculate m/z:
FormulaC17H14O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID4412068
METABOLOMICS IDFLNA49NS0001
InChIKeyABUBCBFUQXIEAU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H14O5/c1-20-16-13(18)8-12-11(10-6-4-3-5-7-10)9-14(19)22-15(12)17(16)
21-2/h3-9,18H,1-2H3
SMILESC1(OC)C(O)=CC2C(C3C=CC=CC=3)=CC(=O)OC=2C=1OC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
255.71Topological Polar
Surface Area
68.90Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.08Molar
Refractivity
82.80