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 20:34:59 UTC |
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Update Date | 2022-03-07 02:54:33 UTC |
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HMDB ID | HMDB0035575 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,6-Nonadecanedione |
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Description | 4,6-Nonadecanedione 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. 4,6-Nonadecanedione has been detected, but not quantified in, fats and oils. This could make 4,6-nonadecanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,6-Nonadecanedione. |
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Structure | CCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(21)17-18(20)15-4-2/h3-17H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H36O2 |
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Average Molecular Weight | 296.4879 |
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Monoisotopic Molecular Weight | 296.271530396 |
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IUPAC Name | nonadecane-4,6-dione |
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Traditional Name | nonadecane-4,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCC(=O)CC(=O)CCC |
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InChI Identifier | InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(21)17-18(20)15-4-2/h3-17H2,1-2H3 |
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InChI Key | ASSQAPAKOQZNJP-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
- Ketone
- Organic oxide
- Hydrocarbon derivative
- 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 | 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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4,6-Nonadecanedione,1TMS,isomer #1 | CCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C | 2331.4 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,1TMS,isomer #1 | CCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C | 2278.7 | Standard non polar | 33892256 | 4,6-Nonadecanedione,1TMS,isomer #2 | CCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C | 2316.0 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,1TMS,isomer #2 | CCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C | 2299.1 | Standard non polar | 33892256 | 4,6-Nonadecanedione,1TMS,isomer #3 | CCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C | 2324.8 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,1TMS,isomer #3 | CCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C | 2324.7 | Standard non polar | 33892256 | 4,6-Nonadecanedione,1TMS,isomer #4 | CCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C | 2331.4 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,1TMS,isomer #4 | CCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C | 2281.7 | Standard non polar | 33892256 | 4,6-Nonadecanedione,2TMS,isomer #1 | CCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2463.7 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,2TMS,isomer #1 | CCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2428.0 | Standard non polar | 33892256 | 4,6-Nonadecanedione,2TMS,isomer #2 | CCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2447.9 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,2TMS,isomer #2 | CCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2429.7 | Standard non polar | 33892256 | 4,6-Nonadecanedione,2TMS,isomer #3 | CCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C | 2448.0 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,2TMS,isomer #3 | CCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C | 2397.8 | Standard non polar | 33892256 | 4,6-Nonadecanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C | 2587.9 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C | 2448.4 | Standard non polar | 33892256 | 4,6-Nonadecanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C | 2562.2 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C | 2443.9 | Standard non polar | 33892256 | 4,6-Nonadecanedione,1TBDMS,isomer #3 | CCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2566.3 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,1TBDMS,isomer #3 | CCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2483.3 | Standard non polar | 33892256 | 4,6-Nonadecanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C | 2592.0 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C | 2447.8 | Standard non polar | 33892256 | 4,6-Nonadecanedione,2TBDMS,isomer #1 | CCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2970.6 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,2TBDMS,isomer #1 | CCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2749.8 | Standard non polar | 33892256 | 4,6-Nonadecanedione,2TBDMS,isomer #2 | CCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2912.8 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,2TBDMS,isomer #2 | CCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2771.9 | Standard non polar | 33892256 | 4,6-Nonadecanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2952.1 | Semi standard non polar | 33892256 | 4,6-Nonadecanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2727.5 | 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 - 4,6-Nonadecanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-6940000000-f1441b4b0cb2ed9b7102 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,6-Nonadecanedione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,6-Nonadecanedione 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 - 4,6-Nonadecanedione 10V, Positive-QTOF | splash10-0002-1190000000-fc64b9bc5d4f95909f95 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 20V, Positive-QTOF | splash10-0h90-9440000000-c834fe9ce2133f4bc80b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 40V, Positive-QTOF | splash10-05fu-9300000000-1a5b4fabbf5b0d59ad24 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 10V, Negative-QTOF | splash10-0002-0090000000-1d094819efd3d9449795 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 20V, Negative-QTOF | splash10-002b-4290000000-3d6d1e1a54d1095c0622 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 40V, Negative-QTOF | splash10-0a5c-9220000000-c016daf1a3526099cb51 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 10V, Positive-QTOF | splash10-002b-2090000000-e9d37a85688ae698cbb7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 20V, Positive-QTOF | splash10-02be-9340000000-1429f8b3ae3a77e39d60 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 40V, Positive-QTOF | splash10-0a4m-9000000000-7e0eb9a282d6e1728a3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 10V, Negative-QTOF | splash10-0002-0090000000-c8d13c1aa70bcc5c5513 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 20V, Negative-QTOF | splash10-054t-9260000000-e467ab3c8c8bad5db935 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 40V, Negative-QTOF | splash10-0ap3-9110000000-e5de82231da8bf7859ce | 2021-09-22 | Wishart Lab | View Spectrum |
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