Structure Database (LMSD)

Common Name
methyl 15,16-epoxy-9,12-octadecadienoate
Systematic Name
methyl 15,16-epoxy-9,12-octadecadienoate
Synonyms
LM ID
LMFA01070014
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

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)
WXOURJJDULGFAF-KNVWVLGRSA-N
InChi (Click to copy)
InChI=1S/C19H32O3/c1-3-17-18(22-17)15-13-11-9-7-5-4-6-8-10-12-14-16-19(20)21-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5+,13-11+
SMILES (Click to copy)
C(/C/C=C/CC1OC1CC)=C\CCCCCCCC(=O)OC

Other Databases

LIPIDBANK ID
DFA8073
PubChem CID
5283021

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

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Created at
-
Updated at
7th Jun 2022