Structure Database (LMSD)

HO O OH O O O
Common Name
methyl 9,16-dihydroperoxy-10E,12,14E-octadecatrienoate
Systematic Name
methyl 9,16-dihydroperoxy-10E,12,14E-octadecatrienoate
Synonyms
LM ID
LMFA01040045
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)
UCGDFIITNRZSQM-CQKWMTPNSA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-17(24-21)13-9-7-8-11-15-18(25-22)14-10-5-4-6-12-16-19(20)23-2/h7-9,11,13,15,17-18,21-22H,3-6,10,12,14,16H2,1-2H3/b8-7+,13-9+,15-11+
SMILES (Click to copy)
C(=C/C=C/C=C/C(OO)CC)\C(OO)CCCCCCCC(=O)OC

References

Other Databases

LIPIDBANK ID
DFA8061
PubChem CID
5282880

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
7th Jun 2022