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 20:32:27 UTC |
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Update Date | 2022-03-07 02:54:32 UTC |
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HMDB ID | HMDB0035530 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 10,12-Dotriacontanedione |
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Description | 10,12-Dotriacontanedione 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-Dotriacontanedione has been detected, but not quantified in, fats and oils. This could make 10,12-dotriacontanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10,12-Dotriacontanedione. |
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Structure | CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C32H62O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-32(34)30-31(33)28-26-24-22-10-8-6-4-2/h3-30H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C32H62O2 |
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Average Molecular Weight | 478.8335 |
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Monoisotopic Molecular Weight | 478.474981228 |
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IUPAC Name | dotriacontane-10,12-dione |
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Traditional Name | dotriacontane-10,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC |
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InChI Identifier | InChI=1S/C32H62O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-32(34)30-31(33)28-26-24-22-10-8-6-4-2/h3-30H2,1-2H3 |
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InChI Key | HJGKFCLPVNNLRE-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-Dotriacontanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C | 3703.6 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C | 3496.9 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C | 3673.4 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C | 3527.5 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,1TMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3672.0 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,1TMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3526.6 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C | 3703.6 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C | 3496.5 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,2TMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3702.2 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,2TMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3544.4 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,2TMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3681.7 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,2TMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3516.7 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3701.8 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3544.7 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3959.1 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3602.3 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3922.3 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3622.2 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,1TBDMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3921.4 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,1TBDMS,isomer #3 | CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3621.5 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3959.0 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3602.0 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,2TBDMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4291.1 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,2TBDMS,isomer #1 | CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3786.6 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,2TBDMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4206.5 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,2TBDMS,isomer #2 | CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3719.9 | Standard non polar | 33892256 | 10,12-Dotriacontanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4291.5 | Semi standard non polar | 33892256 | 10,12-Dotriacontanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3786.6 | 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-Dotriacontanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zfr-2739300000-8063a2a71f9bfeb4fc3c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10,12-Dotriacontanedione 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-Dotriacontanedione 10V, Negative-QTOF | splash10-004i-0101900000-fcc255504261eafbb0c2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 20V, Negative-QTOF | splash10-00or-2649800000-3ab689389a65d4daaed7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 40V, Negative-QTOF | splash10-0a4l-9224100000-9e536adc432914c097fa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 10V, Negative-QTOF | splash10-004i-0000900000-71dc25b0549e37d2794c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 20V, Negative-QTOF | splash10-056r-0101900000-8d2e640d323783a2e6bb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 40V, Negative-QTOF | splash10-052b-9413600000-22a25c909c72edb6b2c1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 10V, Positive-QTOF | splash10-004i-0101900000-28f02ee45231b0378eb8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 20V, Positive-QTOF | splash10-0a4i-2957400000-7bfbae0f9a613fc45cec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 40V, Positive-QTOF | splash10-0006-6897500000-d84d87b7dd33a8e9a526 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 10V, Positive-QTOF | splash10-01t9-1000900000-2e0f44ffa3be1aa89bc0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 20V, Positive-QTOF | splash10-03dl-4201900000-25921ae7c17e385bb85e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 40V, Positive-QTOF | splash10-0a4l-9100000000-3f4e835e3d192368edad | 2021-09-23 | Wishart Lab | View Spectrum |
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