Structure Database (LMSD)
Common Name
methyl 6-hydroperoxy-4,8,11,14,17-eicosapentaenoate
Systematic Name
methyl 6-hydroperoxy-4,8,11,14,17-eicosapentaenoate
Synonyms
LM ID
LMFA03070014
Formula
Exact Mass
Calculate m/z
348.23006
Sum Composition
Status
Active
3D model of methyl 6-hydroperoxy-4,8,11,14,17-eicosapentaenoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FLFGTTDEJGTDGY-BTMOMFKHSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25-23)18-15-16-19-21(22)24-2/h4-5,7-8,10-11,13-15,18,20,23H,3,6,9,12,16-17,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,18-15-
SMILES (Click to copy)
C(/C/C=C\C/C=C\C/C=C\CC)=C/CC(OO)/C=C\CCC(=O)OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Monohydroperoxides Formed by Autoxidation and Photosensitized Oxidation of Methyl Eicosapentaenoate,
Food Nutrition, 1983
Food Nutrition, 1983
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
391.18
Topological Polar Surface Area
55.76
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
6.01
Molar Refractivity
103.59
Admin
Created at
-
Updated at
29th Jan 2024