Basic information
- CAS
29623-29-8- Standard SMILES
CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)O- InChIKey
JHXAZBBVQSRKJR-KDFHGORWSA-N- Molecular formula
- C18H30O3
- Average molar mass
- 294.4 g/mol
- Monoisotopic mass
- 294.21949481
Overview
13-oxo-9E,11E-ODE is an oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13. It has a role as a metabolite. It is a 13-oxo-9,11-octadecadienoic acid and an oxo fatty acid.
Names & identifiers
- Preferred name
- 13-Oxo-9E,11E-octadecadienoic acid
- IUPAC
- (9E,11E)-13-oxooctadeca-9,11-dienoic acid
- English name
- 13-Oxo-9E,11E-octadecadienoic acid
- Molecular formula
- C18H30O3
- Molecular weight
- 294.43
Names & synonyms
13-Oxo-9E,11E-octadecadienoic acid29623-29-8DTXSID901298386RefChem:1057484DTXCID201728538SCHEMBL91876213-oxo-9E,11E-ODEorb1710632CHEBI:72815HY-N509713-Oxo-9E,11E-octadecadienoicacidLMFA02000252
Show more names
13-Oxo-9E11E-octadecadienoic acid(9E,11E)-13-Oxo-9,11-octadecadienoic acid13-Oxo-trans-9,trans-11-octadecadienoic acid13-Oxo-9E,11E-octadecadienoic acid USP/EP/BP9,11-Octadecadienoic acid, 13-oxo-, (9E,11E)-13Oxo9E,11Eoctadecadienoic acid,13 Oxo 9E,11E octadecadienoic acid
AKOS0407322389,11-Octadecadienoic acid, 13-oxo-FS-685013-oxo-(9E,11E)-octadecadienoic acidDA-69470CS-0032416E88850T10044
Database identifiers
- CAS
29623-29-8、31385-09-8- PubChem CID
- 5283012
- DTXSID
DTXSID901298386
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 329
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
Collision Cross Section
177.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
179.4 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
Physicochemical properties
- Boiling point
- 425.5 · 425.5±18.0 °C(Predicted)
- Density
- 0.966 · 0.966±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
Uses13-Oxo-9E,11E-octadecadienoic acid, an isomer of 9-oxo-ODA, is a potent PPARα activator derived from tomato juice. 13-Oxo-9E,11E-octadecadienoic acid decreases plasma and hepatic triglyceride in obese diabetic mice[1].
Suppliers44 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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