Structure Database (LMSD)

Common Name
18-fluoro-9Z,12Z-octadecadienoic acid
Systematic Name
18-fluoro-9Z,12Z-octadecadienoic acid
Synonyms
  • 18:2(9Z,12Z)(18F)
LM ID
LMFA01090051
Status
Active
Exact Mass
Calculate m/z
298.230808
Formula
C18H31FO2
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
XVXSJURWEJNUMY-PQZOIKATSA-N
InChi (Click to copy)
InChI=1S/C18H31FO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-
SMILES (Click to copy)
C(CCCCCCC/C=C\C/C=C\CCCCCF)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dichapetalum (#4314)
Magnoliopsida (#3398)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

CHEBI ID
137802
PubChem CID
56935806
PlantFA ID
10540

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 335.69
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.12
Molar Refractivity 87.78

Admin

Created at
-
Updated at
-