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 20:33:05 UTC |
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Update Date | 2022-03-07 02:54:33 UTC |
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HMDB ID | HMDB0035541 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8,10-Octacosanedione |
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Description | 8,10-Octacosanedione 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. 8,10-Octacosanedione has been detected, but not quantified in, fats and oils. This could make 8,10-octacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8,10-Octacosanedione. |
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Structure | CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC InChI=1S/C28H54O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28(30)26-27(29)24-22-20-8-6-4-2/h3-26H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H54O2 |
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Average Molecular Weight | 422.7272 |
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Monoisotopic Molecular Weight | 422.412380972 |
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IUPAC Name | octacosane-8,10-dione |
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Traditional Name | octacosane-8,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC |
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InChI Identifier | InChI=1S/C28H54O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28(30)26-27(29)24-22-20-8-6-4-2/h3-26H2,1-2H3 |
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InChI Key | KRYSBUCJNMQZAY-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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8,10-Octacosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C | 3261.5 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C | 3120.0 | Standard non polar | 33892256 | 8,10-Octacosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C | 3236.0 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C | 3153.7 | Standard non polar | 33892256 | 8,10-Octacosanedione,1TMS,isomer #3 | CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3230.9 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,1TMS,isomer #3 | CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3153.9 | Standard non polar | 33892256 | 8,10-Octacosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C | 3262.9 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C | 3120.3 | Standard non polar | 33892256 | 8,10-Octacosanedione,2TMS,isomer #1 | CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3304.3 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,2TMS,isomer #1 | CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3197.2 | Standard non polar | 33892256 | 8,10-Octacosanedione,2TMS,isomer #2 | CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3292.4 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,2TMS,isomer #2 | CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3190.4 | Standard non polar | 33892256 | 8,10-Octacosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3304.4 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3196.0 | Standard non polar | 33892256 | 8,10-Octacosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C | 3523.2 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C | 3247.7 | Standard non polar | 33892256 | 8,10-Octacosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C | 3488.4 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C | 3261.4 | Standard non polar | 33892256 | 8,10-Octacosanedione,1TBDMS,isomer #3 | CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3483.9 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,1TBDMS,isomer #3 | CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3262.2 | Standard non polar | 33892256 | 8,10-Octacosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C | 3524.3 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C | 3247.3 | Standard non polar | 33892256 | 8,10-Octacosanedione,2TBDMS,isomer #1 | CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3867.1 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,2TBDMS,isomer #1 | CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3472.6 | Standard non polar | 33892256 | 8,10-Octacosanedione,2TBDMS,isomer #2 | CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3793.5 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,2TBDMS,isomer #2 | CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3448.3 | Standard non polar | 33892256 | 8,10-Octacosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3869.0 | Semi standard non polar | 33892256 | 8,10-Octacosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3471.6 | 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 - 8,10-Octacosanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fr-2659000000-4089228c08fdc74dd969 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8,10-Octacosanedione 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 - 8,10-Octacosanedione 10V, Positive-QTOF | splash10-00di-0211900000-9c126b24772a872f24cd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 20V, Positive-QTOF | splash10-05e9-2963100000-1366bb392657e8e34907 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 40V, Positive-QTOF | splash10-0ufu-4894000000-235c85b8a08b9d9d2714 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 10V, Negative-QTOF | splash10-00di-0110900000-f99d75fd791a6c0916ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 20V, Negative-QTOF | splash10-00fr-2974800000-fe979284cfec7c706e71 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 40V, Negative-QTOF | splash10-0a4m-9332000000-e4f713e17807ab967f8f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 10V, Negative-QTOF | splash10-00di-0000900000-1c8df7b24b9fe7c4e794 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 20V, Negative-QTOF | splash10-0fk9-1310900000-6f388886796cf7ec08f2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 40V, Negative-QTOF | splash10-0595-9313000000-004f7bb44d78a4a6642e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 10V, Positive-QTOF | splash10-05fr-2011900000-3f8353ea0b826b3c6a49 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 20V, Positive-QTOF | splash10-0a4r-9314600000-cd1258279ac028994616 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,10-Octacosanedione 40V, Positive-QTOF | splash10-052e-9100000000-d9835e8af6d37585f3b1 | 2021-09-24 | Wishart Lab | View Spectrum |
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