Structure Database (LMSD)

O O OH
Common Name
13-Oxo-ODE
Systematic Name
13-keto-9Z,11E-octadecadienoic acid
Synonyms
  • 13-KODE
LM ID
LMFA02000016
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Active
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
JHXAZBBVQSRKJR-BSZOFBHHSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\C(=O)CCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

KEGG ID
C14765
HMDB ID
HMDB0004668
CHEBI ID
68947
PubChem CID
6446027
PlantFA ID
10435
SwissLipids ID
SLM:000501294
Cayman ID
38620

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.06
Molar Refractivity 87.38

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Updated at
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