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 20:22:48 UTC |
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Update Date | 2022-03-07 02:54:29 UTC |
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HMDB ID | HMDB0035400 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Tridecene-3,5,7,9,11-pentayne |
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Description | 1-Tridecene-3,5,7,9,11-pentayne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. Thus, 1-tridecene-3,5,7,9,11-pentayne is considered to be a hydrocarbon. 1-Tridecene-3,5,7,9,11-pentayne is found, on average, in the highest concentration within safflowers (Carthamus tinctorius). 1-Tridecene-3,5,7,9,11-pentayne has also been detected, but not quantified in, several different foods, such as herbal tea, herbs and spices, black tea, red tea, and fats and oils. This could make 1-tridecene-3,5,7,9,11-pentayne a potential biomarker for the consumption of these foods. 1-Tridecene-3,5,7,9,11-pentayne is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 1-Tridecene-3,5,7,9,11-pentayne. |
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Structure | InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3 |
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Synonyms | Value | Source |
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1-Tridecen-3,5,7,9,11-pentayne | ChEBI | 1-Tridecene-3,5,7,9,11-pentyne | ChEBI | Tridec-1-ene-3,5,7,9,11-pentayne | Kegg |
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Chemical Formula | C13H6 |
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Average Molecular Weight | 162.1867 |
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Monoisotopic Molecular Weight | 162.046950192 |
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IUPAC Name | tridec-1-en-3,5,7,9,11-pentayne |
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Traditional Name | tridec-1-en-3,5,7,9,11-pentayne |
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CAS Registry Number | 81900-91-6 |
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SMILES | CC#CC#CC#CC#CC#CC=C |
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InChI Identifier | InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3 |
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InChI Key | KKBHBCOJHHCOCL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Unsaturated hydrocarbons |
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Sub Class | Enynes |
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Direct Parent | Enynes |
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Alternative Parents | |
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Substituents | - Enyne
- Unsaturated aliphatic hydrocarbon
- Olefin
- Acyclic olefin
- Acyclic acetylene
- Acetylene
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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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 | 0.78 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1-Tridecene-3,5,7,9,11-pentayne | CC#CC#CC#CC#CC#CC=C | 2430.2 | Standard polar | 33892256 | 1-Tridecene-3,5,7,9,11-pentayne | CC#CC#CC#CC#CC#CC=C | 1761.3 | Standard non polar | 33892256 | 1-Tridecene-3,5,7,9,11-pentayne | CC#CC#CC#CC#CC#CC=C | 1775.8 | 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 - 1-Tridecene-3,5,7,9,11-pentayne GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-6900000000-486050adb6f79cbb999c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 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 - 1-Tridecene-3,5,7,9,11-pentayne 10V, Positive-QTOF | splash10-03di-0900000000-30928f373c61dfca2bdc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 20V, Positive-QTOF | splash10-03di-2900000000-4b46be65697ce063ca70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 40V, Positive-QTOF | splash10-0fft-9400000000-161178cd004f084d6ffa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 10V, Negative-QTOF | splash10-03di-0900000000-65f2b3cf57ff6e6dbe68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 20V, Negative-QTOF | splash10-03di-0900000000-2e074fa85da1876f8f30 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 40V, Negative-QTOF | splash10-03dj-4900000000-95a2ad7d11f4e099742e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 10V, Negative-QTOF | splash10-03di-0900000000-219c9fce0e9a7d0f991d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 20V, Negative-QTOF | splash10-03di-0900000000-c72c7a5990f93dd0a1c1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 40V, Negative-QTOF | splash10-01p9-0900000000-4566cd0e4b686c8d9b0c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 10V, Positive-QTOF | splash10-03di-8900000000-9ef9e8fd2876cce28a29 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 20V, Positive-QTOF | splash10-000i-9300000000-80ce4e1db90ad45b40f4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 40V, Positive-QTOF | splash10-00di-9600000000-ee61f683721e8c3bc472 | 2021-09-24 | Wishart Lab | View Spectrum |
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