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 20:34:19 UTC |
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Update Date | 2022-03-07 02:54:33 UTC |
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HMDB ID | HMDB0035563 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,6-Tetracosanedione |
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Description | 4,6-Tetracosanedione 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-Tetracosanedione has been detected, but not quantified in, fats and oils. This could make 4,6-tetracosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,6-Tetracosanedione. |
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Structure | CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h3-22H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H46O2 |
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Average Molecular Weight | 366.6208 |
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Monoisotopic Molecular Weight | 366.349780716 |
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IUPAC Name | tetracosane-4,6-dione |
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Traditional Name | tetracosane-4,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC |
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InChI Identifier | InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h3-22H2,1-2H3 |
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InChI Key | HELWZCJQPKOOIY-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-Tetracosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C | 2863.6 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C | 2755.9 | Standard non polar | 33892256 | 4,6-Tetracosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C | 2849.0 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C | 2773.5 | Standard non polar | 33892256 | 4,6-Tetracosanedione,1TMS,isomer #3 | CCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 2844.3 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,1TMS,isomer #3 | CCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 2800.8 | Standard non polar | 33892256 | 4,6-Tetracosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C | 2860.6 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C | 2758.8 | Standard non polar | 33892256 | 4,6-Tetracosanedione,2TMS,isomer #1 | CCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2948.5 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,2TMS,isomer #1 | CCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2868.5 | Standard non polar | 33892256 | 4,6-Tetracosanedione,2TMS,isomer #2 | CCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2934.5 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,2TMS,isomer #2 | CCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2870.2 | Standard non polar | 33892256 | 4,6-Tetracosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C | 2937.8 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C | 2841.4 | Standard non polar | 33892256 | 4,6-Tetracosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C | 3121.2 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C | 2905.0 | Standard non polar | 33892256 | 4,6-Tetracosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C | 3097.6 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C | 2895.0 | Standard non polar | 33892256 | 4,6-Tetracosanedione,1TBDMS,isomer #3 | CCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3088.9 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,1TBDMS,isomer #3 | CCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2935.4 | Standard non polar | 33892256 | 4,6-Tetracosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C | 3119.4 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C | 2905.3 | Standard non polar | 33892256 | 4,6-Tetracosanedione,2TBDMS,isomer #1 | CCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3483.1 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,2TBDMS,isomer #1 | CCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3172.8 | Standard non polar | 33892256 | 4,6-Tetracosanedione,2TBDMS,isomer #2 | CCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3421.8 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,2TBDMS,isomer #2 | CCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3170.7 | Standard non polar | 33892256 | 4,6-Tetracosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3467.5 | Semi standard non polar | 33892256 | 4,6-Tetracosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3154.7 | 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 - 4,6-Tetracosanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-03k9-4953000000-c83d5aec453e443dcbe8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,6-Tetracosanedione 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-Tetracosanedione 10V, Positive-QTOF | splash10-014i-1019000000-099833e10297af99e4ee | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 20V, Positive-QTOF | splash10-0fl0-9362000000-15548d8034462a1fba8e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 40V, Positive-QTOF | splash10-0ffx-9470000000-ec1867bcc13324ecb330 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 10V, Negative-QTOF | splash10-014i-0019000000-1838bc919ef21e27fbb4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 20V, Negative-QTOF | splash10-014i-6259000000-3180ef89301b2bcf01e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 40V, Negative-QTOF | splash10-0a4l-9121000000-8b0bc0d1158c3dc961e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 10V, Negative-QTOF | splash10-014i-0009000000-6759d162f3b60a207965 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 20V, Negative-QTOF | splash10-0670-9214000000-473e9ef6360d03910707 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 40V, Negative-QTOF | splash10-0ap3-9001000000-6e97f0d7de8b2f926136 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 10V, Positive-QTOF | splash10-014j-2019000000-5927eca82a27577111ae | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 20V, Positive-QTOF | splash10-01c1-9427000000-2adda45203a533390046 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Tetracosanedione 40V, Positive-QTOF | splash10-0a4l-9100000000-d8651de8a771b742c40b | 2021-09-22 | Wishart Lab | View Spectrum |
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