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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030357
Common NameStearidonic acid (W)
Systematic Name6Z,9Z,12Z,15Z-octadecatetraenoic acid
SynonymsMoroctic acid; C18:4n-3,6,9,12; Morotic acid
Exact Mass
276.2089 (neutral)    Calculate m/z:
FormulaC18H28O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
AbbrevFA 18:4
LIPIDAT ID5676
PubChem CID5312508
KEGG IDC16300
HMDB IDHMDB0006547
CHEBI ID32389
PlantFA ID10123
SWISSLIPIDS IDSLM:000001112
CAYMAN ID90320
InChIKeyJIWBIWFOSCKQMA-LTKCOYKYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
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SMILES
C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O
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MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
324.34Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.44Molar
Refractivity
86.81