Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030290
Common Name13Z-octadecenoic acid
Systematic Name13Z-octadecenoic acid
SynonymsC18:1n-5
Exact Mass
282.2559 (neutral)    Calculate m/z:
FormulaC18H34O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDAT ID8614
PubChem CID5312441
HMDB IDHMDB0041480
PlantFA ID10079
InChIKeyBDLLSHRIFPDGQB-WAYWQWQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,
7-17H2,1H3,(H,19,20)/b6-5-
SMILESC(CCCCCCCCCCC/C=C\CCCC)(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
332.26Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.11Molar
Refractivity
87.09