Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13110003
Common NameVisnagin
Systematic Name-
Synonyms-
Exact Mass
230.0579 (neutral)    Calculate m/z:
FormulaC13H10O4
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassBenzopyranoids [PK1311]
PubChem CID6716
KEGG IDC09049
InChIKeyNZVQLVGOZRELTG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
SMILESC12C(=O)C=C(C)OC=1C=C1OC=CC1=C2OC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings3Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
183.00Topological Polar
Surface Area
52.58Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP3.76Molar
Refractivity
63.65