Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100050
Common Name-
Systematic Name5,7-Dimethoxy-3',4'-methylenedioxy-4-phenylcoumarin
Synonyms-
Exact Mass
326.0790 (neutral)    Calculate m/z:
FormulaC18H14O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID14524613
METABOLOMICS IDFLNADCNS0002
InChIKeyBYQLWMWVXPFENQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H14O6/c1-20-11-6-15(21-2)18-12(8-17(19)24-16(18)7-11)10-3-4-13-14(5-
10)23-9-22-13/h3-8H,9H2,1-2H3
SMILESC1(OC)C=C(OC)C2C(C3C=C4OCOC4=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
269.44Topological Polar
Surface Area
71.27Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP4.11Molar
Refractivity
87.25