Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030009
Common NameHydrosorbic acid
Systematic Name3-hexenoic acid
SynonymsC6:1n-3
Exact Mass
114.0681 (neutral)    Calculate m/z:
FormulaC6H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0048
PubChem CID5282708
CHEBI ID49285
InChIKeyXXHDAWYDNSXJQM-ONEGZZNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
SMILESC(C)/C=C/CC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
124.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.43Molar
Refractivity
31.68