Structure Database (LMSD)

Common Name
5R,6R-epoxy-9E-eicosen-7-ynoic acid
Systematic Name
5R,6R-epoxy-9E-eicosen-7-ynoic acid
Synonyms
LM ID
LMFA01070046
Formula
C20H32O3
Exact Mass
Calculate m/z
320.235145
Sum Composition
FA 20:4;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]

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)
AKIUOASIMQPHHW-MCBHFWOFSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h11-12,18-19H,2-10,14,16-17H2,1H3,(H,21,22)/b12-11+/t18-,19-/m1/s1
SMILES (Click to copy)
C([C@H]1O[C@@H]1C#C/C=C/CCCCCCCCCC)CCC(O)=O

Other Databases

PubChem CID
137323810

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 358.01
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.67
Molar Refractivity 95.31

Admin

Created at
-
Updated at
-