Structure Database (LMSD)

Common Name
9-OxoODE
Systematic Name
9-oxo-10E,12E-octadecadienoic acid
Synonyms
  • 10(E),12(E)-9-oxo-ODE
LM ID
LMFA02000251
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dimorphotheca sinuata (#112408)
Magnoliopsida (#3398)
Chromatographic analysis of seed oils. II. fatty acid composition of dimorphotheca oil,
J AOCS, 1964
Solanum lycopersicum (#4081)
Magnoliopsida (#3398)
9-oxo-10(E),12(E)-Octadecadienoic acid derived from tomato is a potent PPAR α agonist to decrease triglyceride accumulation in mouse primary hepatocytes.,
Mol Nutr Food Res, 2011
Pubmed ID: 21462326

String Representations

InChiKey (Click to copy)
LUZSWWYKKLTDHU-SIGMCMEVSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+
SMILES (Click to copy)
C(=C/C=C/CCCCC)\C(=O)CCCCCCCC(=O)O

Other Databases

CHEBI ID
72843
PubChem CID
5283011
PlantFA ID
10491
Cayman ID
10685

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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Created at
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Updated at
15th Nov 2024