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
Formula
C22H36O3
Exact Mass
Calculate m/z
348.266445
Sum Composition
FA 22:4;O
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]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

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

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

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