Structure Database (LMSD)

Common Name
E,E-13-HpODE
Systematic Name
9-hydroperoxy-9E,11E-octadecadienoic acid
Synonyms
LM ID
LMFA02000099
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Reference
Free Radical Lipid Peroxidation: Mechanisms and Analysis
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)
No citation found

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

CHEBI ID
165781
PubChem CID
5353275
SwissLipids ID
SLM:000501147

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

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