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 20:32:58 UTC |
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Update Date | 2022-03-07 02:54:33 UTC |
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HMDB ID | HMDB0035539 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 11,13-Octacosanedione |
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Description | 11,13-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. 11,13-Octacosanedione has been detected, but not quantified in, fats and oils. This could make 11,13-octacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 11,13-Octacosanedione. |
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Structure | CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-12-10-8-6-4-2/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-11,13-dione |
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Traditional Name | octacosane-11,13-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC |
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InChI Identifier | InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-12-10-8-6-4-2/h3-26H2,1-2H3 |
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InChI Key | MVMRXTXLZRVLOT-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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Not Available | Not Available |
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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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11,13-Octacosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCC)O[Si](C)(C)C | 3264.3 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCC)O[Si](C)(C)C | 3121.6 | Standard non polar | 33892256 | 11,13-Octacosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCC)O[Si](C)(C)C | 3236.8 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCC)O[Si](C)(C)C | 3154.2 | Standard non polar | 33892256 | 11,13-Octacosanedione,1TMS,isomer #3 | CCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C | 3236.3 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,1TMS,isomer #3 | CCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C | 3154.1 | Standard non polar | 33892256 | 11,13-Octacosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCC)O[Si](C)(C)C | 3264.3 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCC)O[Si](C)(C)C | 3121.4 | Standard non polar | 33892256 | 11,13-Octacosanedione,2TMS,isomer #1 | CCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3304.4 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,2TMS,isomer #1 | CCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3197.3 | Standard non polar | 33892256 | 11,13-Octacosanedione,2TMS,isomer #2 | CCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3290.3 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,2TMS,isomer #2 | CCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3188.0 | Standard non polar | 33892256 | 11,13-Octacosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3304.2 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3197.4 | Standard non polar | 33892256 | 11,13-Octacosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3524.2 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3249.7 | Standard non polar | 33892256 | 11,13-Octacosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3488.2 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3262.5 | Standard non polar | 33892256 | 11,13-Octacosanedione,1TBDMS,isomer #3 | CCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3488.1 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,1TBDMS,isomer #3 | CCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3262.3 | Standard non polar | 33892256 | 11,13-Octacosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3524.1 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3249.7 | Standard non polar | 33892256 | 11,13-Octacosanedione,2TBDMS,isomer #1 | CCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3868.0 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,2TBDMS,isomer #1 | CCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3471.8 | Standard non polar | 33892256 | 11,13-Octacosanedione,2TBDMS,isomer #2 | CCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3791.3 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,2TBDMS,isomer #2 | CCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3445.4 | Standard non polar | 33892256 | 11,13-Octacosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3868.1 | Semi standard non polar | 33892256 | 11,13-Octacosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3471.7 | 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 - 11,13-Octacosanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-00m0-4695000000-20be9111c37ffd241627 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,13-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 - 11,13-Octacosanedione 10V, Positive-QTOF | splash10-00di-0221900000-ce475a81af4bf6e40875 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 20V, Positive-QTOF | splash10-01bi-2984200000-7cd32b06f9e021775e89 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 40V, Positive-QTOF | splash10-0296-5977000000-e3006f0f3b22f475fa6b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 10V, Negative-QTOF | splash10-00di-0020900000-c7866a47f943fc375ca7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 20V, Negative-QTOF | splash10-00di-1390500000-87e054e30df286cfd8a4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 40V, Negative-QTOF | splash10-0a59-9351000000-fa56ee416fa06077454d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 10V, Positive-QTOF | splash10-05fr-2001900000-63245207056513407b64 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 20V, Positive-QTOF | splash10-0abi-9326800000-54a38bc5a1a94be80db8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 40V, Positive-QTOF | splash10-0a4m-9100000000-feb8b00ffc1c26b99de5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 10V, Negative-QTOF | splash10-00di-0000900000-1c8df7b24b9fe7c4e794 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 20V, Negative-QTOF | splash10-0fk9-0120900000-e627e4fe611a4697b92c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,13-Octacosanedione 40V, Negative-QTOF | splash10-0a6r-8598100000-c2990fec2bcf1ab58d08 | 2021-09-23 | Wishart Lab | View Spectrum |
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