Structure database (LMSD)

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LM IDLMPK12160044
Common NameMethylsainfuran
Systematic Name2-(2',4'-Dimethoxyphenyl)-5-hydroxy-6-methoxybenzofuran
Synonyms-
Exact Mass
300.0998 (neutral)    Calculate m/z:
FormulaC17H16O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260111
METABOLOMICS IDFLII1CNS0005
InChIKeyXHPVKSBYQJUMTF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H16O5/c1-19-11-4-5-12(15(8-11)20-2)16-7-10-6-13(18)17(21-3)9-14(10)2
2-16/h4-9,18H,1-3H3
SMILESC1(OC)=CC(OC)=C(C2OC3C=C(OC)C(O)=CC=3C=2)C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
258.35Topological Polar
Surface Area
61.06Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP3.83Molar
Refractivity
82.97