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 20:33:02 UTC |
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Update Date | 2022-03-07 02:54:33 UTC |
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HMDB ID | HMDB0035540 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 10,12-Octacosanedione |
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Description | 10,12-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. 10,12-Octacosanedione has been detected, but not quantified in, fats and oils. This could make 10,12-octacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10,12-Octacosanedione. |
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Structure | CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-10-8-6-4-2/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-10,12-dione |
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Traditional Name | octacosane-10,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC |
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InChI Identifier | InChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-10-8-6-4-2/h3-26H2,1-2H3 |
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InChI Key | ZTFSMCSELVOHIY-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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10,12-Octacosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C | 3264.0 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C | 3121.4 | Standard non polar | 33892256 | 10,12-Octacosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C | 3235.9 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C | 3154.2 | Standard non polar | 33892256 | 10,12-Octacosanedione,1TMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3235.2 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,1TMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3153.5 | Standard non polar | 33892256 | 10,12-Octacosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C | 3264.0 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C | 3121.0 | Standard non polar | 33892256 | 10,12-Octacosanedione,2TMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3304.4 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,2TMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3197.0 | Standard non polar | 33892256 | 10,12-Octacosanedione,2TMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3290.4 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,2TMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3187.7 | Standard non polar | 33892256 | 10,12-Octacosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3303.7 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3197.2 | Standard non polar | 33892256 | 10,12-Octacosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3524.3 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3249.2 | Standard non polar | 33892256 | 10,12-Octacosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3488.7 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3262.3 | Standard non polar | 33892256 | 10,12-Octacosanedione,1TBDMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3487.6 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,1TBDMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3261.6 | Standard non polar | 33892256 | 10,12-Octacosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3524.3 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3249.1 | Standard non polar | 33892256 | 10,12-Octacosanedione,2TBDMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3868.1 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,2TBDMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3471.9 | Standard non polar | 33892256 | 10,12-Octacosanedione,2TBDMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3791.2 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,2TBDMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3445.3 | Standard non polar | 33892256 | 10,12-Octacosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3868.4 | Semi standard non polar | 33892256 | 10,12-Octacosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)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 - 10,12-Octacosanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-2695000000-9e2ccc37368e68f6a39a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10,12-Octacosanedione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10,12-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 - 10,12-Octacosanedione 10V, Positive-QTOF | splash10-00di-0221900000-7fc1f829f42bda243b9d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 20V, Positive-QTOF | splash10-0pbi-2894200000-e0f1b4eb445357ea13c0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 40V, Positive-QTOF | splash10-0fbc-6987000000-2b284f992e23c5c8f631 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 10V, Negative-QTOF | splash10-00di-0110900000-6ec2f334a9d92ab4b5b3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 20V, Negative-QTOF | splash10-0g4i-1592600000-5af8c0f132cdb86ed59b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 40V, Negative-QTOF | splash10-0aor-9352000000-d017ecaee6faf2cd265d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 10V, Negative-QTOF | splash10-00di-0000900000-1794a1e04bbbafb34278 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 20V, Negative-QTOF | splash10-0fk9-0110900000-5760f0050ceef428f34d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 40V, Negative-QTOF | splash10-052e-9556100000-a79e9dd379d20c8870b7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 10V, Positive-QTOF | splash10-05fr-2001900000-605e9bbf2de3826ac898 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 20V, Positive-QTOF | splash10-0abi-9414600000-1560bfd1a66d51e80ede | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Octacosanedione 40V, Positive-QTOF | splash10-0a4l-9100000000-69be509b6df9366c8742 | 2021-09-25 | Wishart Lab | View Spectrum |
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