Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 19:26:22 UTC |
---|
Update Date | 2022-03-07 02:54:09 UTC |
---|
HMDB ID | HMDB0034564 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 13-Oxo-9,11-tridecadienoic acid |
---|
Description | 13-Oxo-9,11-tridecadienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 13-Oxo-9,11-tridecadienoic acid. |
---|
Structure | OC(=O)CCCCCCC\C=C\C=C\C=O InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h4,6,8,10,12H,1-3,5,7,9,11H2,(H,15,16)/b6-4+,10-8+ |
---|
Synonyms | Value | Source |
---|
13-oxo-9,11-Tridecadienoate | Generator |
|
---|
Chemical Formula | C13H20O3 |
---|
Average Molecular Weight | 224.2961 |
---|
Monoisotopic Molecular Weight | 224.141244506 |
---|
IUPAC Name | (9E,11E)-13-oxotrideca-9,11-dienoic acid |
---|
Traditional Name | (9E,11E)-13-oxotrideca-9,11-dienoic acid |
---|
CAS Registry Number | 125407-60-5 |
---|
SMILES | OC(=O)CCCCCCC\C=C\C=C\C=O |
---|
InChI Identifier | InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h4,6,8,10,12H,1-3,5,7,9,11H2,(H,15,16)/b6-4+,10-8+ |
---|
InChI Key | XHDHWGKEDVWKAN-ONNLMXTPSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acids and conjugates |
---|
Direct Parent | Long-chain fatty acids |
---|
Alternative Parents | |
---|
Substituents | - Long-chain fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Enal
- Alpha,beta-unsaturated aldehyde
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 13-Oxo-9,11-tridecadienoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-002e-7900000000-844d83486b46b23ce3b6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 13-Oxo-9,11-tridecadienoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00vs-6910000000-266b724fa886536a075b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 13-Oxo-9,11-tridecadienoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 10V, Positive-QTOF | splash10-056r-0490000000-0d40f6685c2da4634f9f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 20V, Positive-QTOF | splash10-056r-3930000000-2ab7f2ac93e410168a22 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 40V, Positive-QTOF | splash10-0avl-9600000000-97b9b088ad48fd873ad2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 10V, Negative-QTOF | splash10-00di-0190000000-cfe256849c5e58ed2cef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 20V, Negative-QTOF | splash10-00di-2690000000-fe3097e01f1f9fef7a67 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 40V, Negative-QTOF | splash10-0a4l-9300000000-345f18f38b015d6ba97b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 10V, Negative-QTOF | splash10-00di-0190000000-e63937f65b277b11f731 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 20V, Negative-QTOF | splash10-05fr-2890000000-43d050055e08f15f69d5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 40V, Negative-QTOF | splash10-0a4l-9300000000-ad10905639ea24ebb416 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 10V, Positive-QTOF | splash10-002s-7920000000-c83521b39eb54eca4804 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 20V, Positive-QTOF | splash10-069v-9300000000-2d1e8e493c94ee3935dd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 13-Oxo-9,11-tridecadienoic acid 40V, Positive-QTOF | splash10-015c-9200000000-2d6282dfb053c5705996 | 2021-09-24 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB013077 |
---|
KNApSAcK ID | C00056989 |
---|
Chemspider ID | 9282135 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 11106999 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
|
---|