Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030226
Common NameLauroleinic acid
Systematic Name5Z-dodecenoic acid
SynonymsC12:1n-7; Denticetic acid
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDAT ID1759
PubChem CID5312378
HMDB IDHMDB0000529
PlantFA ID10029
InChIKeyIJBFSOLHRKELLR-FPLPWBNLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,1
4)/b8-7-
SMILESC(CCC/C=C\CCCCCC)(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
228.46Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.77Molar
Refractivity
59.39