Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:51:07 UTC |
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Update Date | 2022-03-07 02:53:25 UTC |
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HMDB ID | HMDB0032673 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 15-Octadecene-9,11,13-triynoic acid |
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Description | 15-Octadecene-9,11,13-triynoic 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 significant number of articles have been published on 15-Octadecene-9,11,13-triynoic acid. |
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Structure | CC\C=C/C#CC#CC#CCCCCCCCC(O)=O InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,11-17H2,1H3,(H,19,20)/b4-3- |
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Synonyms | Value | Source |
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15-Octadecene-9,11,13-triynoate | Generator | (15Z)-Octadec-15-en-9,11,13-triynoate | HMDB |
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Chemical Formula | C18H22O2 |
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Average Molecular Weight | 270.3661 |
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Monoisotopic Molecular Weight | 270.161979948 |
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IUPAC Name | (15Z)-octadec-15-en-9,11,13-triynoic acid |
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Traditional Name | (15Z)-octadec-15-en-9,11,13-triynoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC\C=C/C#CC#CC#CCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,11-17H2,1H3,(H,19,20)/b4-3- |
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InChI Key | PNPJTOHNBYQMEA-ARJAWSKDSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 15-Octadecene-9,11,13-triynoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-5930000000-be6e25cacdf2a2587e17 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Octadecene-9,11,13-triynoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00bi-8932000000-0ac20ff3911dd93e36f1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Octadecene-9,11,13-triynoic 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 10V, Positive-QTOF | splash10-0fk9-0090000000-daa6c6451795a46e1f4a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 20V, Positive-QTOF | splash10-0hr3-5590000000-7f46aa14251ea520093e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 40V, Positive-QTOF | splash10-0pwc-9610000000-5063563d11bc500dd55d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 10V, Negative-QTOF | splash10-014i-0090000000-186ec30aef3b63f1d5a7 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 20V, Negative-QTOF | splash10-016r-1190000000-a1ddb8b2ed01c752a0e6 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 40V, Negative-QTOF | splash10-0a4l-9320000000-6091c14f121822e4610e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 10V, Positive-QTOF | splash10-0fk9-0690000000-4324519dc3f72cbf05f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 20V, Positive-QTOF | splash10-01ti-6900000000-62bcdfb76f481289d74a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 40V, Positive-QTOF | splash10-020a-9700000000-cf8e5cd76dbf8ffccdd9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 10V, Negative-QTOF | splash10-014i-0090000000-38fcb9b9ce0c1d817f1f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 20V, Negative-QTOF | splash10-0gb9-2090000000-c703f296bbb1c1f21748 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Octadecene-9,11,13-triynoic acid 40V, Negative-QTOF | splash10-03dl-4910000000-96c48b3d43d82818d8d0 | 2021-09-23 | Wishart Lab | View Spectrum |
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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.
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