Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030100
Common NameSorbic acid (W)
Systematic Name2E,4E-hexadienoic acid
SynonymsC6:2n-2,4
Exact Mass
112.0524 (neutral)    Calculate m/z:
FormulaC6H8O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0139
PubChem CID643460
HMDB IDHMDB0029581
CHEBI ID38358
PlantFA ID10056
InChIKeyWSWCOQWTEOXDQX-MQQKCMAXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
SMILESC(/C)=C\C=C\C(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
122.02Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.20Molar
Refractivity
31.59