Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12160038
Common Name6-Demethylvignafuran
Systematic Name6-Hydroxy-2-(4-hydroxy-2-methoxyphenyl)benzofuran
Synonyms-
Exact Mass
256.0736 (neutral)    Calculate m/z:
FormulaC15H12O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID14887925
METABOLOMICS IDFLII1ANS0003
InChIKeyQTFMQWQJMAKEOI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H12O4/c1-18-14-8-11(17)4-5-12(14)15-6-9-2-3-10(16)7-13(9)19-15/h2-8,
16-17H,1H3
SMILESC1(O)C=CC(C2OC3=CC(O)=CC=C3C=2)=C(OC)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
214.96Topological Polar
Surface Area
62.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.52Molar
Refractivity
71.53