Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100049
Common Name-
Systematic Name3',4'-Dihydroxy-5,7-dimethoxy-4-phenylcoumarin
Synonyms-
Exact Mass
314.0790 (neutral)    Calculate m/z:
FormulaC17H14O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257552
METABOLOMICS IDFLNADCNS0001
InChIKeyWRWXEWJZGBTCEB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H14O6/c1-21-10-6-14(22-2)17-11(8-16(20)23-15(17)7-10)9-3-4-12(18)13(
19)5-9/h3-8,18-19H,1-2H3
SMILESC1(OC)C=C(OC)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
264.50Topological Polar
Surface Area
89.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP3.79Molar
Refractivity
84.46