Structure Database (LMSD)

Common Name
methyl 11-hydroperoxy-5,8,12,14,17-eicosapentaenoate
Systematic Name
methyl 11-hydroperoxy-5,8,12,14,17-eicosapentaenoate
Synonyms
LM ID
LMFA03070017
Formula
C21H32O4
Exact Mass
Calculate m/z
348.23006
Sum Composition
FA 21:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
FJAXIOQOBQWBDS-ZOZYKHBLSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-11-14-17-20(25-23)18-15-12-10-13-16-19-21(22)24-2/h4-5,7-12,18,23H,3,6,13-17,19H2,1-2H3/b5-4-,8-7-,11-9+,12-10-,20-18+
SMILES (Click to copy)
C(/OO)(\CC/C=C/C=C\C/C=C\CC)=C\C/C=C\CCCC(=O)OC

Other Databases

LIPIDBANK ID
DFA8100
PubChem CID
5283200

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 6.07
Molar Refractivity 102.85

Admin

Created at
-
Updated at
7th Jun 2022