Structure Database (LMSD)

OH O O O O O
Common Name
methyl 10,12-epidioxy-13-hydroperoxy-8E,15Z-octadecadienoate
Systematic Name
methyl 10,12-epidioxy-13-hydroperoxy-8E,15Z-octadecadienoate
Synonyms
LM ID
LMFA01040042
Formula
C19H32O6
Exact Mass
Calculate m/z
356.21989
Sum Composition
FA 19:3;O4
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]
Hydroperoxy fatty acids [FA0104]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
OQTORMRWKPKCSO-XHISVFOESA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-4-9-13-17(23-21)18-15-16(24-25-18)12-10-7-5-6-8-11-14-19(20)22-2/h4,9-10,12,16-18,21H,3,5-8,11,13-15H2,1-2H3/b9-4-,12-10+
SMILES (Click to copy)
C1(OOC(C(OO)C/C=C\CC)C1)/C=C/CCCCCCC(=O)OC

References

Other Databases

CHEBI ID
186141
LIPIDBANK ID
DFA8058
PubChem CID
5282877

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 369.72
Topological Polar Surface Area 78.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.39
Molar Refractivity 96.17

Admin

Created at
-
Updated at
7th Jun 2022