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 22:38:00 UTC |
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Update Date | 2023-02-21 17:25:49 UTC |
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HMDB ID | HMDB0037388 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tsibulin 2 |
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Description | Tsibulin 2 belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Tsibulin 2 has been detected, but not quantified in, several different foods, such as onion-family vegetables, garden onion (var.), green onion, red onion, and garden onions (Allium cepa). This could make tsibulin 2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tsibulin 2. |
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Structure | InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H18O2 |
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Average Molecular Weight | 182.2594 |
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Monoisotopic Molecular Weight | 182.13067982 |
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IUPAC Name | 4-hexylcyclopentane-1,3-dione |
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Traditional Name | 4-hexylcyclopentane-1,3-dione |
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CAS Registry Number | 126624-27-9 |
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SMILES | CCCCCCC1CC(=O)CC1=O |
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InChI Identifier | InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3 |
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InChI Key | XVMHOOYMJFUEQW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Beta-diketones |
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Alternative Parents | |
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Substituents | - 1,3-diketone
- Cyclic ketone
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | 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 | 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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Tsibulin 2,1TMS,isomer #1 | CCCCCCC1=C(O[Si](C)(C)C)CC(=O)C1 | 1649.7 | Semi standard non polar | 33892256 | Tsibulin 2,1TMS,isomer #1 | CCCCCCC1=C(O[Si](C)(C)C)CC(=O)C1 | 1655.9 | Standard non polar | 33892256 | Tsibulin 2,1TMS,isomer #2 | CCCCCCC1CC(O[Si](C)(C)C)=CC1=O | 1660.9 | Semi standard non polar | 33892256 | Tsibulin 2,1TMS,isomer #2 | CCCCCCC1CC(O[Si](C)(C)C)=CC1=O | 1582.2 | Standard non polar | 33892256 | Tsibulin 2,1TMS,isomer #3 | CCCCCCC1C=C(O[Si](C)(C)C)CC1=O | 1620.1 | Semi standard non polar | 33892256 | Tsibulin 2,1TMS,isomer #3 | CCCCCCC1C=C(O[Si](C)(C)C)CC1=O | 1651.2 | Standard non polar | 33892256 | Tsibulin 2,1TMS,isomer #4 | CCCCCCC1CC(=O)C=C1O[Si](C)(C)C | 1657.1 | Semi standard non polar | 33892256 | Tsibulin 2,1TMS,isomer #4 | CCCCCCC1CC(=O)C=C1O[Si](C)(C)C | 1604.3 | Standard non polar | 33892256 | Tsibulin 2,2TMS,isomer #1 | CCCCCCC1=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=C1 | 1794.9 | Semi standard non polar | 33892256 | Tsibulin 2,2TMS,isomer #1 | CCCCCCC1=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=C1 | 1765.1 | Standard non polar | 33892256 | Tsibulin 2,2TMS,isomer #2 | CCCCCCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1 | 1806.6 | Semi standard non polar | 33892256 | Tsibulin 2,2TMS,isomer #2 | CCCCCCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1 | 1821.7 | Standard non polar | 33892256 | Tsibulin 2,2TMS,isomer #3 | CCCCCCC1C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C | 1780.9 | Semi standard non polar | 33892256 | Tsibulin 2,2TMS,isomer #3 | CCCCCCC1C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C | 1822.8 | Standard non polar | 33892256 | Tsibulin 2,1TBDMS,isomer #1 | CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC(=O)C1 | 1868.4 | Semi standard non polar | 33892256 | Tsibulin 2,1TBDMS,isomer #1 | CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC(=O)C1 | 1856.8 | Standard non polar | 33892256 | Tsibulin 2,1TBDMS,isomer #2 | CCCCCCC1CC(O[Si](C)(C)C(C)(C)C)=CC1=O | 1903.6 | Semi standard non polar | 33892256 | Tsibulin 2,1TBDMS,isomer #2 | CCCCCCC1CC(O[Si](C)(C)C(C)(C)C)=CC1=O | 1798.2 | Standard non polar | 33892256 | Tsibulin 2,1TBDMS,isomer #3 | CCCCCCC1C=C(O[Si](C)(C)C(C)(C)C)CC1=O | 1831.1 | Semi standard non polar | 33892256 | Tsibulin 2,1TBDMS,isomer #3 | CCCCCCC1C=C(O[Si](C)(C)C(C)(C)C)CC1=O | 1867.7 | Standard non polar | 33892256 | Tsibulin 2,1TBDMS,isomer #4 | CCCCCCC1CC(=O)C=C1O[Si](C)(C)C(C)(C)C | 1911.9 | Semi standard non polar | 33892256 | Tsibulin 2,1TBDMS,isomer #4 | CCCCCCC1CC(=O)C=C1O[Si](C)(C)C(C)(C)C | 1775.4 | Standard non polar | 33892256 | Tsibulin 2,2TBDMS,isomer #1 | CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C1 | 2236.5 | Semi standard non polar | 33892256 | Tsibulin 2,2TBDMS,isomer #1 | CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C1 | 2094.4 | Standard non polar | 33892256 | Tsibulin 2,2TBDMS,isomer #2 | CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1 | 2267.5 | Semi standard non polar | 33892256 | Tsibulin 2,2TBDMS,isomer #2 | CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1 | 2151.5 | Standard non polar | 33892256 | Tsibulin 2,2TBDMS,isomer #3 | CCCCCCC1C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2255.7 | Semi standard non polar | 33892256 | Tsibulin 2,2TBDMS,isomer #3 | CCCCCCC1C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2084.4 | 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 - Tsibulin 2 GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9400000000-63efaf7bf1f320b2994c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tsibulin 2 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 - Tsibulin 2 10V, Positive-QTOF | splash10-001i-1900000000-36fa12ff4c22415feeae | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 20V, Positive-QTOF | splash10-02ai-7900000000-4c4516f4960f2fbbac54 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 40V, Positive-QTOF | splash10-052f-9000000000-ba979c41c5f08dca7629 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 10V, Negative-QTOF | splash10-001i-0900000000-2f536e53d966b3cff1fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 20V, Negative-QTOF | splash10-001i-1900000000-0836afa8796077dcc672 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 40V, Negative-QTOF | splash10-052n-9500000000-487e4cf1a91a4ad02703 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 10V, Positive-QTOF | splash10-00lu-5900000000-5cde9b1c0ceb1d0605c9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 20V, Positive-QTOF | splash10-052e-9500000000-3a6fa81211c0bc023ec5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 40V, Positive-QTOF | splash10-0006-9000000000-d33dd0bead0d02f79ea7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 10V, Negative-QTOF | splash10-001i-0900000000-b4646b08727bbc23a82a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 20V, Negative-QTOF | splash10-01q9-1900000000-1cf94a238d424eec4275 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tsibulin 2 40V, Negative-QTOF | splash10-0006-9500000000-cb17c1eb37786f6f436d | 2021-09-25 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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