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 20:33:53 UTC |
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Update Date | 2022-03-07 02:54:33 UTC |
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HMDB ID | HMDB0035555 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 10,12-Pentacosanedione |
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Description | 10,12-Pentacosanedione 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-Pentacosanedione has been detected, but not quantified in, fats and oils. This could make 10,12-pentacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10,12-Pentacosanedione. |
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Structure | CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h3-23H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H48O2 |
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Average Molecular Weight | 380.6474 |
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Monoisotopic Molecular Weight | 380.36543078 |
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IUPAC Name | pentacosane-10,12-dione |
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Traditional Name | pentacosane-10,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC |
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InChI Identifier | InChI=1S/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h3-23H2,1-2H3 |
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InChI Key | SOESCFNYWOSBQY-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-Pentacosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C | 2934.3 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C | 2838.2 | Standard non polar | 33892256 | 10,12-Pentacosanedione,1TMS,isomer #2 | CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C | 2911.2 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,1TMS,isomer #2 | CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C | 2872.2 | Standard non polar | 33892256 | 10,12-Pentacosanedione,1TMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C | 2910.8 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,1TMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C | 2871.5 | Standard non polar | 33892256 | 10,12-Pentacosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C | 2934.3 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C | 2837.8 | Standard non polar | 33892256 | 10,12-Pentacosanedione,2TMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3008.9 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,2TMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2934.1 | Standard non polar | 33892256 | 10,12-Pentacosanedione,2TMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2998.6 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,2TMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2927.9 | Standard non polar | 33892256 | 10,12-Pentacosanedione,2TMS,isomer #3 | CCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3008.3 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,2TMS,isomer #3 | CCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2934.0 | Standard non polar | 33892256 | 10,12-Pentacosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3199.2 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2979.5 | Standard non polar | 33892256 | 10,12-Pentacosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3163.9 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2992.0 | Standard non polar | 33892256 | 10,12-Pentacosanedione,1TBDMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3163.1 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,1TBDMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2991.4 | Standard non polar | 33892256 | 10,12-Pentacosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3199.2 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2979.2 | Standard non polar | 33892256 | 10,12-Pentacosanedione,2TBDMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3552.6 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,2TBDMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3226.7 | Standard non polar | 33892256 | 10,12-Pentacosanedione,2TBDMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3481.5 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,2TBDMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3220.2 | Standard non polar | 33892256 | 10,12-Pentacosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3552.9 | Semi standard non polar | 33892256 | 10,12-Pentacosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3226.6 | 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-Pentacosanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pba-3953000000-fc34f43108dabb676349 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10,12-Pentacosanedione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10,12-Pentacosanedione 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-Pentacosanedione 10V, Positive-QTOF | splash10-001i-0219000000-2d67e7381e16ab95fe6c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 20V, Positive-QTOF | splash10-0bu0-1943000000-434a4e49bafed4a86d71 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 40V, Positive-QTOF | splash10-001l-4942000000-0d8e30818398e946da56 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 10V, Negative-QTOF | splash10-004i-0119000000-5ba375d7178ae58674c0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 20V, Negative-QTOF | splash10-004i-1696000000-8ad7982bd8329e8d4681 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 40V, Negative-QTOF | splash10-0a4i-9451000000-9122c0ba652c7d167bfc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 10V, Negative-QTOF | splash10-004i-0009000000-fbf6093c8bb8b26b0b23 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 20V, Negative-QTOF | splash10-01t9-0119000000-27b8c1fdb82ed9f78701 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 40V, Negative-QTOF | splash10-0f6t-7494000000-0fb84c61cc2a5a35ac93 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 10V, Positive-QTOF | splash10-01q9-1009000000-a4fce07ef946c6aedf86 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 20V, Positive-QTOF | splash10-08fs-5229000000-bf56bba32f2f42eacef7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 40V, Positive-QTOF | splash10-0a4l-9200000000-53c841dd37bb479b92b5 | 2021-09-25 | Wishart Lab | View Spectrum |
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