Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13080001
Common NameLecanoric acid
Systematic Name-
Synonyms-
Exact Mass
318.0740 (neutral)    Calculate m/z:
FormulaC16H14O7
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDepsides and depsidones [PK1308]
PubChem CID99613
KEGG IDC02868
CAYMAN ID22710
InChIKeyHEMSJKZDHNSSEW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6
-10/h3-6,17-19H,1-2H3,(H,20,21)
SMILESC1(C(O)=CC(O)=CC=1C)C(=O)OC1C=C(C(C(=O)O)=C(C)C=1)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings2Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
279.25Topological Polar
Surface Area
124.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP2.34Molar
Refractivity
79.27