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 20:32:44 UTC |
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Update Date | 2022-03-07 02:54:32 UTC |
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HMDB ID | HMDB0035535 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7,9-Triacontanedione |
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Description | 7,9-Triacontanedione 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. 7,9-Triacontanedione has been detected, but not quantified in, fats and oils. This could make 7,9-triacontanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7,9-Triacontanedione. |
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Structure | CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC InChI=1S/C30H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h3-28H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H58O2 |
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Average Molecular Weight | 450.7803 |
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Monoisotopic Molecular Weight | 450.4436811 |
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IUPAC Name | triacontane-7,9-dione |
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Traditional Name | triacontane-7,9-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC |
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InChI Identifier | InChI=1S/C30H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h3-28H2,1-2H3 |
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InChI Key | KUWSHTWTAAEVLN-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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7,9-Triacontanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCC)O[Si](C)(C)C | 3484.2 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCC)O[Si](C)(C)C | 3306.9 | Standard non polar | 33892256 | 7,9-Triacontanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCC)O[Si](C)(C)C | 3462.5 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCC)O[Si](C)(C)C | 3339.0 | Standard non polar | 33892256 | 7,9-Triacontanedione,1TMS,isomer #3 | CCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3454.0 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,1TMS,isomer #3 | CCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3340.9 | Standard non polar | 33892256 | 7,9-Triacontanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCC)O[Si](C)(C)C | 3484.9 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCC)O[Si](C)(C)C | 3309.0 | Standard non polar | 33892256 | 7,9-Triacontanedione,2TMS,isomer #1 | CCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3510.2 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,2TMS,isomer #1 | CCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3369.9 | Standard non polar | 33892256 | 7,9-Triacontanedione,2TMS,isomer #2 | CCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3494.2 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,2TMS,isomer #2 | CCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3359.5 | Standard non polar | 33892256 | 7,9-Triacontanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3510.6 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3368.7 | Standard non polar | 33892256 | 7,9-Triacontanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCC)O[Si](C)(C)C(C)(C)C | 3747.1 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCC)O[Si](C)(C)C(C)(C)C | 3426.8 | Standard non polar | 33892256 | 7,9-Triacontanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCC)O[Si](C)(C)C(C)(C)C | 3710.1 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCC)O[Si](C)(C)C(C)(C)C | 3439.8 | Standard non polar | 33892256 | 7,9-Triacontanedione,1TBDMS,isomer #3 | CCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3704.5 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,1TBDMS,isomer #3 | CCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3438.8 | Standard non polar | 33892256 | 7,9-Triacontanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCC)O[Si](C)(C)C(C)(C)C | 3746.9 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCC)O[Si](C)(C)C(C)(C)C | 3427.8 | Standard non polar | 33892256 | 7,9-Triacontanedione,2TBDMS,isomer #1 | CCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4080.9 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,2TBDMS,isomer #1 | CCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3633.2 | Standard non polar | 33892256 | 7,9-Triacontanedione,2TBDMS,isomer #2 | CCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4005.0 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,2TBDMS,isomer #2 | CCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3593.0 | Standard non polar | 33892256 | 7,9-Triacontanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4077.0 | Semi standard non polar | 33892256 | 7,9-Triacontanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3630.0 | 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 - 7,9-Triacontanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-2849100000-d4cb18050ccacc45cc25 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7,9-Triacontanedione 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 - 7,9-Triacontanedione 10V, Positive-QTOF | splash10-0udi-0101900000-0fda3940ca9bf6e07a20 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 20V, Positive-QTOF | splash10-0231-5958300000-3530c2373aae329f66ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 40V, Positive-QTOF | splash10-052g-8895200000-bd381259d9e25641b7c7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 10V, Negative-QTOF | splash10-0002-0101900000-6a2965a4d217cd9314fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 20V, Negative-QTOF | splash10-0002-2819800000-dfda3df0c4fdc0bda3bf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 40V, Negative-QTOF | splash10-0a4m-9314100000-017e42291a9f698c7fa6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 10V, Positive-QTOF | splash10-0ue9-2100900000-60ed24a1c05c857bde74 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 20V, Positive-QTOF | splash10-00lr-6202900000-3575e1ab5584038fc40d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 40V, Positive-QTOF | splash10-0a4l-9100000000-d9a15ca6b610f45b4598 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 10V, Negative-QTOF | splash10-0002-0000900000-91512521036c25e6185b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 20V, Negative-QTOF | splash10-000t-1301900000-5135d20e3c16dc50de18 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,9-Triacontanedione 40V, Negative-QTOF | splash10-0btd-9302100000-b876a31ac9515d980ef1 | 2021-09-24 | Wishart Lab | View Spectrum |
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