Structure Database (LMSD)

Common Name
ethyl 5R,6R-epoxy-9E-eicosen-7-ynoate
Systematic Name
ethyl 5R,6R-epoxy-9E-eicosen-7-ynoate
Synonyms
LM ID
LMFA01070048
Status
Active
Exact Mass
Calculate m/z
348.266445
Formula
C22H36O3
Abbrev
FA 22:4;O
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]
Epoxy fatty acids [FA0107]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
UHYQLOYIYUQZJO-SVKRATOZSA-N
InChi (Click to copy)
InChI=1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-21(25-20)18-16-19-22(23)24-4-2/h13-14,20-21H,3-12,16,18-19H2,1-2H3/b14-13+/t20-,21-/m1/s1
SMILES (Click to copy)
C([C@H]1O[C@@H]1C#C/C=C/CCCCCCCCCC)CCC(OCC)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Epoxy acetylenic lipids: their analogues and derivatives.,
Prog Lipid Res, 2014
Pubmed ID: 25193612

Other Databases

CHEBI ID
187397
PubChem CID
137323812

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 392.61
Topological Polar Surface Area 38.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.44
Molar Refractivity 104.80

Admin

Created at
-
Updated at
4th May 2021