Structure Database (LMSD)

O O O
Common Name
methyl 12,13-epoxy-9,15-octadecadienoate
Systematic Name
methyl 12,13-epoxy-9,15-octadecadienoate
Synonyms
LM ID
LMFA01070013
Formula
C19H32O3
Exact Mass
Calculate m/z
308.235145
Sum Composition
FA 19:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
UKZBTRSYQIJJLK-RUVIVGLCSA-N
InChi (Click to copy)
InChI=1S/C19H32O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h4,9,11-12,17-18H,3,5-8,10,13-16H2,1-2H3/b11-4+,12-9+
SMILES (Click to copy)
C(/CC1OC1C/C=C/CC)=C\CCCCCCCC(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
High pressure liquid chromatography of autoxidized lipids: II. Hydroperoxy-cyclic peroxides and other secondary products from methyl linolenate,
Lipids, 1981

Other Databases

LIPIDBANK ID
DFA8072
PubChem CID
5283020

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 343.35
Topological Polar Surface Area 38.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.53
Molar Refractivity 91.83

Admin

Created at
-
Updated at
7th Jun 2022