Structure Database (LMSD)

Common Name
methyl 5R,6R-epoxy-9E-eicosen-7-ynoate
Systematic Name
methyl 5R,6R-epoxy-9E-eicosen-7-ynoate
Synonyms
LM ID
LMFA01070047
Formula
C21H34O3
Exact Mass
Calculate m/z
334.250795
Sum Composition
FA 21:4;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)
IFPYWNUVVZGOJV-OKLSWEBGSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h12-13,19-20H,3-11,15,17-18H2,1-2H3/b13-12+/t19-,20-/m1/s1
SMILES (Click to copy)
C([C@H]1O[C@@H]1C#C/C=C/CCCCCCCCCC)CCC(OC)=O

Other Databases

PubChem CID
137323811

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 375.31
Topological Polar Surface Area 38.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.76
Molar Refractivity 99.70

Admin

Created at
-
Updated at
4th May 2021