Structure Database (LMSD)

Common Name
methyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate
Systematic Name
methyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate
Synonyms
LM ID
LMFA01040046
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

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroperoxy fatty acids [FA0104]
Unsaturated fatty acids [FA0103]
Octadecanoids [FA02]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
VLSAMZWSXZHGGX-QWMFKHGWSA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-17(24-21)15-16-18(25-22)13-11-9-7-5-4-6-8-10-12-14-19(20)23-2/h7,9,11,13,15-18,21-22H,3-6,8,10,12,14H2,1-2H3/b9-7-,13-11+,16-15+
SMILES (Click to copy)
C(CCCCCCC(=O)OC)/C=C\C=C\C(OO)/C=C/C(OO)CC

Other Databases

LIPIDBANK ID
DFA8062
PubChem CID
5282881

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 379.44
Topological Polar Surface Area 85.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.60
Molar Refractivity 97.80

Admin

Created at
-
Updated at
6th Jun 2022