Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13010001
Common NameOrsellinic acid (W)
Systematic Name-
Synonyms-
Exact Mass
168.0423 (neutral)    Calculate m/z:
FormulaC8H8O4
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassMonocyclic aromatic polyketides [PK1301]
PubChem CID68072
KEGG IDC01839
CAYMAN ID22708
InChIKeyAMKYESDOVDKZKV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
SMILESC1(C(=O)O)C(O)=CC(O)=CC=1C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
148.30Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP1.10Molar
Refractivity
41.47