Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-04-06 16:22:31 UTC |
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Update Date | 2020-02-26 21:37:18 UTC |
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HMDB ID | HMDB0012296 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Trimethylaminoacetone |
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Description | Trimethylaminoacetone belongs to the class of organic compounds known as alpha-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the alpha carbon atom relative to C=O group. Trimethylaminoacetone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make trimethylaminoacetone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Trimethylaminoacetone. |
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Structure | InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1 |
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Synonyms | Value | Source |
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(2-Oxopropyl)trimethylammonium | HMDB, MeSH | Acetonyltrimethylammonium | HMDB | N,N,N-Trimethyl-2-oxo-1-propanaminium | HMDB | Acetonyltrimethylammonium hydroxide | MeSH, HMDB |
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Chemical Formula | C6H14NO |
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Average Molecular Weight | 116.1815 |
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Monoisotopic Molecular Weight | 116.107539075 |
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IUPAC Name | trimethyl(2-oxopropyl)azanium |
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Traditional Name | trimethyl(2-oxopropyl)azanium |
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CAS Registry Number | 13429-97-5 |
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SMILES | CC(=O)C[N+](C)(C)C |
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InChI Identifier | InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1 |
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InChI Key | LFWNPKYGVKNNAB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the alpha carbon atom relative to C=O group. |
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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 | Alpha-amino ketones |
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Alternative Parents | |
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Substituents | - Tetraalkylammonium salt
- Quaternary ammonium salt
- Alpha-aminoketone
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organonitrogen compound
- Amine
- Organic cation
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 | Not Available |
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Physical Properties |
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State | Solid |
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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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Trimethylaminoacetone,1TMS,isomer #1 | CC(=C[N+](C)(C)C)O[Si](C)(C)C | 1060.5 | Semi standard non polar | 33892256 | Trimethylaminoacetone,1TMS,isomer #1 | CC(=C[N+](C)(C)C)O[Si](C)(C)C | 998.2 | Standard non polar | 33892256 | Trimethylaminoacetone,1TMS,isomer #1 | CC(=C[N+](C)(C)C)O[Si](C)(C)C | 1047.1 | Standard polar | 33892256 | Trimethylaminoacetone,1TMS,isomer #2 | C=C(C[N+](C)(C)C)O[Si](C)(C)C | 1041.5 | Semi standard non polar | 33892256 | Trimethylaminoacetone,1TMS,isomer #2 | C=C(C[N+](C)(C)C)O[Si](C)(C)C | 1021.3 | Standard non polar | 33892256 | Trimethylaminoacetone,1TMS,isomer #2 | C=C(C[N+](C)(C)C)O[Si](C)(C)C | 1120.8 | Standard polar | 33892256 | Trimethylaminoacetone,1TBDMS,isomer #1 | CC(=C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C | 1253.1 | Semi standard non polar | 33892256 | Trimethylaminoacetone,1TBDMS,isomer #1 | CC(=C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C | 1225.9 | Standard non polar | 33892256 | Trimethylaminoacetone,1TBDMS,isomer #1 | CC(=C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C | 1219.5 | Standard polar | 33892256 | Trimethylaminoacetone,1TBDMS,isomer #2 | C=C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C | 1241.7 | Semi standard non polar | 33892256 | Trimethylaminoacetone,1TBDMS,isomer #2 | C=C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C | 1230.3 | Standard non polar | 33892256 | Trimethylaminoacetone,1TBDMS,isomer #2 | C=C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C | 1280.4 | Standard 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 - Trimethylaminoacetone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kfx-9300000000-e22d0b09ad5c3d0fd7e6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Trimethylaminoacetone 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 - Trimethylaminoacetone 10V, Positive-QTOF | splash10-014i-3900000000-4c23cb2191e128176186 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylaminoacetone 20V, Positive-QTOF | splash10-0002-9300000000-f844d594d5ed468ae12c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylaminoacetone 40V, Positive-QTOF | splash10-006y-9000000000-5f636c3cf02527432113 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylaminoacetone 10V, Positive-QTOF | splash10-014i-4900000000-7268294b32e366098fa2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylaminoacetone 20V, Positive-QTOF | splash10-05mk-9200000000-8d9d01206ee4fb17404f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylaminoacetone 40V, Positive-QTOF | splash10-0a4i-9000000000-0ce7f0962083e9d70d52 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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