Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12160016
Common NameNeofolin
Systematic Name-
Synonyms-
Exact Mass
366.0740 (neutral)    Calculate m/z:
FormulaC20H14O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260104
METABOLOMICS IDFLIH3LNF0001
InChIKeySUNDAONUHLDQBY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H14O7/c1-22-14-8-16-15(25-9-26-16)7-12(14)13-6-11-5-10-3-4-24-17(10)
19(23-2)18(11)27-20(13)21/h3-8H,9H2,1-2H3
SMILESC12OC=CC1=CC1C=C(C3=CC4OCOC=4C=C3OC)C(=O)OC=1C=2OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings5Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
286.93Topological Polar
Surface Area
84.41Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
7
 logP4.85Molar
Refractivity
97.03