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 23:50:51 UTC |
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Update Date | 2023-02-21 17:26:38 UTC |
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HMDB ID | HMDB0038526 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol |
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Description | (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol. |
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Structure | InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6-,9-8-,11-10+ |
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Synonyms | Not Available |
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Chemical Formula | C13H14O |
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Average Molecular Weight | 186.2497 |
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Monoisotopic Molecular Weight | 186.10446507 |
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IUPAC Name | (3E,5Z,7Z)-trideca-3,5,7-trien-9,11-diyn-1-ol |
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Traditional Name | (3E,5Z,7Z)-trideca-3,5,7-trien-9,11-diyn-1-ol |
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CAS Registry Number | Not Available |
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SMILES | CC#CC#C\C=C/C=C\C=C\CCO |
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InChI Identifier | InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6-,9-8-,11-10+ |
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InChI Key | CNMWTIVSNRLOLQ-ZUHOWUEJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 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 alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 86.5 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol,1TMS,isomer #1 | CC#CC#C/C=C\C=C/C=C/CCO[Si](C)(C)C | 1962.2 | Semi standard non polar | 33892256 | (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol,1TBDMS,isomer #1 | CC#CC#C/C=C\C=C/C=C/CCO[Si](C)(C)C(C)(C)C | 2163.9 | Semi standard non polar | 33892256 |
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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 - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aor-3900000000-206061fad50293a5bebc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9510000000-6b18dbf2b667a8fee752 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 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 - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 10V, Positive-QTOF | splash10-014r-0900000000-c713d01d5b770848a44e | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 20V, Positive-QTOF | splash10-014i-5900000000-d976faf20bc62157cb17 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 40V, Positive-QTOF | splash10-0udi-9400000000-ffeb813f899d6d680e4c | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 10V, Negative-QTOF | splash10-000i-0900000000-f38aea26ad330ce63d55 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 20V, Negative-QTOF | splash10-000i-0900000000-9ee38fe92da8bedffe7f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 40V, Negative-QTOF | splash10-00mx-9700000000-3a4d53d7e2ab5ad214e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 10V, Positive-QTOF | splash10-00p0-9800000000-87578eaa7968bc3cdf0b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 20V, Positive-QTOF | splash10-004r-9200000000-57fc7c3e877b59759fb5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 40V, Positive-QTOF | splash10-004i-9200000000-2464a9370a243d71ff92 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 10V, Negative-QTOF | splash10-000i-0900000000-7181a1c96ace1da2fe01 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 20V, Negative-QTOF | splash10-000i-2900000000-a161590ebdd0667978ad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol 40V, Negative-QTOF | splash10-03dr-9800000000-9254c8c285c2b73941de | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX 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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