Structure Database (LMSD)
Common Name
E,E-13-HpODE
Systematic Name
9-hydroperoxy-9E,11E-octadecadienoic acid
Synonyms
LM ID
LMFA02000099
Formula
Exact Mass
Calculate m/z
312.23006
Sum Composition
Status
Active
3D model of E,E-13-HpODE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Reference
Free Radical Lipid Peroxidation: Mechanisms and Analysis
Huiyong Yin, Libin Xu and Ned A. Porter
Chem. Rev. 2011, 111, 5944-5972
Huiyong Yin, Libin Xu and Ned A. Porter
Chem. Rev. 2011, 111, 5944-5972
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Free radical lipid peroxidation: mechanisms and analysis.,
Chem Rev, 2011
Chem Rev, 2011
Pubmed ID:
21861450
DOI:
10.1021/cr200084z
String Representations
InChiKey (Click to copy)
JDSRHVWSAMTSSN-KDFHGORWSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7+,15-12+
SMILES (Click to copy)
C(CCCCCCC/C=C/C=C/C(OO)CCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
347.20
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.81
Molar Refractivity
90.25
Admin
Created at
-
Updated at
-