Structure Database (LMSD)

Common Name
methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate
Systematic Name
methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate
Synonyms
LM ID
LMFA01040038
Formula
C19H32O4
Exact Mass
Calculate m/z
324.23006
Sum Composition
FA 19:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
JZABNNCYXIODDU-UNABKFHLSA-N
InChi (Click to copy)
InChI=1S/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3/b5-4-,12-9-,16-13+
SMILES (Click to copy)
C(OO)(C/C=C\C/C=C\CC)/C=C/CCCCCCC(=O)OC

Other Databases

CHEBI ID
187053
LIPIDBANK ID
DFA8054
PubChem CID
5282873

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 361.86
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.67
Molar Refractivity 94.54

Admin

Created at
-
Updated at
7th Jun 2022