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 19:26:15 UTC |
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Update Date | 2022-03-07 02:54:09 UTC |
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HMDB ID | HMDB0034562 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 9-Pentadecene-12,14-diyne-1,11-diol |
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Description | 9-Pentadecene-12,14-diyne-1,11-diol 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 9-Pentadecene-12,14-diyne-1,11-diol. |
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Structure | InChI=1S/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2/b13-10+ |
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Synonyms | Not Available |
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Chemical Formula | C15H22O2 |
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Average Molecular Weight | 234.334 |
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Monoisotopic Molecular Weight | 234.161979948 |
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IUPAC Name | (9E)-pentadec-9-en-12,14-diyne-1,11-diol |
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Traditional Name | (9E)-pentadec-9-en-12,14-diyne-1,11-diol |
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CAS Registry Number | 108112-83-0 |
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SMILES | OCCCCCCCC\C=C\C(O)C#CC#C |
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InChI Identifier | InChI=1S/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2/b13-10+ |
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InChI Key | KIIGQXVIHZSFAX-JLHYYAGUSA-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
- Secondary alcohol
- Acetylide
- 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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9-Pentadecene-12,14-diyne-1,11-diol,1TMS,isomer #1 | C#CC#CC(O)/C=C/CCCCCCCCO[Si](C)(C)C | 2042.0 | Semi standard non polar | 33892256 | 9-Pentadecene-12,14-diyne-1,11-diol,1TMS,isomer #2 | C#CC#CC(/C=C/CCCCCCCCO)O[Si](C)(C)C | 2090.6 | Semi standard non polar | 33892256 | 9-Pentadecene-12,14-diyne-1,11-diol,2TMS,isomer #1 | C#CC#CC(/C=C/CCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C | 2142.3 | Semi standard non polar | 33892256 | 9-Pentadecene-12,14-diyne-1,11-diol,1TBDMS,isomer #1 | C#CC#CC(O)/C=C/CCCCCCCCO[Si](C)(C)C(C)(C)C | 2271.6 | Semi standard non polar | 33892256 | 9-Pentadecene-12,14-diyne-1,11-diol,1TBDMS,isomer #2 | C#CC#CC(/C=C/CCCCCCCCO)O[Si](C)(C)C(C)(C)C | 2309.8 | Semi standard non polar | 33892256 | 9-Pentadecene-12,14-diyne-1,11-diol,2TBDMS,isomer #1 | C#CC#CC(/C=C/CCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2567.8 | 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 - 9-Pentadecene-12,14-diyne-1,11-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gdr-8930000000-c853e9af23fcceed45ed | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol GC-MS (2 TMS) - 70eV, Positive | splash10-024r-9653000000-5698186708c7ee45e1cf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 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 - 9-Pentadecene-12,14-diyne-1,11-diol 10V, Positive-QTOF | splash10-014r-0190000000-207302e6b58b94327ed7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 20V, Positive-QTOF | splash10-014r-2950000000-18d1c4fb54556b2c5c45 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 40V, Positive-QTOF | splash10-0a4m-9600000000-70c72ac462fb2a5a8951 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 10V, Negative-QTOF | splash10-001i-1090000000-5073b72a27f76931df4b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 20V, Negative-QTOF | splash10-001i-4490000000-c24043cefb576ccd9bb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 40V, Negative-QTOF | splash10-002e-9410000000-32cbfde7370971ead4fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 10V, Positive-QTOF | splash10-0gb9-3950000000-ce96fe81477187987453 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 20V, Positive-QTOF | splash10-0fui-9720000000-e115223ad61bf8024d7b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 40V, Positive-QTOF | splash10-0f6y-9500000000-b73df521f26d9b8a9004 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 10V, Negative-QTOF | splash10-001i-0090000000-5e7e3b95965acfa7fd56 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 20V, Negative-QTOF | splash10-001i-3290000000-30c3ad3bb7f803939639 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Pentadecene-12,14-diyne-1,11-diol 40V, Negative-QTOF | splash10-056s-6900000000-5dafc8e97873cc2691ae | 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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