Structure Database (LMSD)

O O OH O O O
Common Name
methyl 12,15-epdioxy-16-hydroperoxy-9,13-octadecadienoate
Systematic Name
methyl 12,15-epdioxy-16-hydroperoxy-9,13-octadecadienoate
Synonyms
LM ID
LMFA01040056
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)
NEFBFYIAKJRRAE-CSKARUKUSA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-17(23-21)18-15-14-16(24-25-18)12-10-8-6-4-5-7-9-11-13-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+
SMILES (Click to copy)
C(=C/CCCCCCCC(=O)OC)\CC1C=CC(OO1)C(OO)CC

References

Other Databases

LIPIDBANK ID
DFA8075
PubChem CID
5282891

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