Structure Database (LMSD)

Common Name
ethyl 5S,6R-epoxy-7-eicosynoate
Systematic Name
ethyl 5S,6R-epoxy-eicos-7-ynoate
Synonyms
LM ID
LMFA01070045
Formula
C22H38O3
Exact Mass
Calculate m/z
350.282095
Sum Composition
FA 22:3;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)
LZAQRTYTZUGVMN-RTWAWAEBSA-N
InChi (Click to copy)
InChI=1S/C22H38O3/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/h20-21H,3-14,16,18-19H2,1-2H3/t20-,21+/m1/s1
SMILES (Click to copy)
C([C@@H]1O[C@@H]1C#CCCCCCCCCCCCC)CCC(OCC)=O

Other Databases

PubChem CID
137323809

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 395.25
Topological Polar Surface Area 38.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.66
Molar Refractivity 104.90

Admin

Created at
-
Updated at
4th May 2021