Structure Database (LMSD)

Common Name
18-Fluoro-9,10-epoxystearic acid
Systematic Name
18-Fluoro-9,10-Epoxyoctadecanoic acid
Synonyms
  • 18-Fluoro-9,10-Epoxyoctadecansaeure
LM ID
LMFA01070022
Formula
C18H33O3F
Exact Mass
Calculate m/z
316.241373
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Epoxy fatty acids [FA0107]
Halogenated fatty acids [FA0109]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dichapetalum (#4314)
Magnoliopsida (#3398)
Fluoro fatty acids in seed oil of Dichapetalum toxicarium,
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
ASQQIVAJPKUHQO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H33FO3/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17H,1-15H2,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCC1OC1CCCCCCCCF)(=O)O

Other Databases

PubChem CID
129844165
PlantFA ID
10542

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 337.4
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.13
Molar Refractivity 88.42

Admin

Created at
-
Updated at
31st May 2022