Structure Database (LMSD)

O O OH O O O
Common Name
methyl 9-hydroperoxy-10,13-epdioxy-11,15-octadecadienoate
Systematic Name
methyl 9-hydroperoxy-10,13-epdioxy-11,15-octadecadienoate
Synonyms
LM ID
LMFA01040055
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)
QYIHGBRMANIEFK-XBXARRHUSA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-4-8-11-16-14-15-18(25-24-16)17(23-21)12-9-6-5-7-10-13-19(20)22-2/h4,8,14-18,21H,3,5-7,9-13H2,1-2H3/b8-4+
SMILES (Click to copy)
C(CCCCCCC(=O)OC)C(C1C=CC(OO1)C/C=C/CC)OO

References

Other Databases

LIPIDBANK ID
DFA8074
PubChem CID
5282890

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 369.72
Topological Polar Surface Area 78.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.39
Molar Refractivity 96.17

Admin

Created at
-
Updated at
7th Jun 2022