Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 03:54:14 UTC |
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Update Date | 2021-09-26 23:00:12 UTC |
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HMDB ID | HMDB0249392 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Thiazole, 4,5-dihydro-2,4,4-trimethyl- |
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Description | 2,4,4-trimethyl-4,5-dihydro-1,3-thiazole belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on 2,4,4-trimethyl-4,5-dihydro-1,3-thiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiazole, 4,5-dihydro-2,4,4-trimethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiazole, 4,5-dihydro-2,4,4-trimethyl- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C6H11NS/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C6H11NS |
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Average Molecular Weight | 129.22 |
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Monoisotopic Molecular Weight | 129.061220532 |
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IUPAC Name | 2,4,4-trimethyl-4,5-dihydro-1,3-thiazole |
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Traditional Name | 2,4,4-trimethyl-5H-1,3-thiazole |
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CAS Registry Number | Not Available |
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SMILES | CC1=NC(C)(C)CS1 |
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InChI Identifier | InChI=1S/C6H11NS/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3 |
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InChI Key | RHYWBMKYLKNBET-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolines |
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Sub Class | Thiazolines |
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Direct Parent | Thiazolines |
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Alternative Parents | |
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Substituents | - Meta-thiazoline
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | Not Available |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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Thiazole, 4,5-dihydro-2,4,4-trimethyl- | CC1=NC(C)(C)CS1 | 1396.0 | Standard polar | 33892256 | Thiazole, 4,5-dihydro-2,4,4-trimethyl- | CC1=NC(C)(C)CS1 | 864.2 | Standard non polar | 33892256 | Thiazole, 4,5-dihydro-2,4,4-trimethyl- | CC1=NC(C)(C)CS1 | 937.2 | Semi 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 - Thiazole, 4,5-dihydro-2,4,4-trimethyl- GC-MS (Non-derivatized) - 70eV, Positive | splash10-01tc-9300000000-8d5ecfb63e87d3608f8b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiazole, 4,5-dihydro-2,4,4-trimethyl- 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 - Thiazole, 4,5-dihydro-2,4,4-trimethyl- 10V, Positive-QTOF | splash10-001i-1900000000-40c3ea6f5debc789d075 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiazole, 4,5-dihydro-2,4,4-trimethyl- 20V, Positive-QTOF | splash10-00e9-9300000000-d78ccd64f068e48bab12 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiazole, 4,5-dihydro-2,4,4-trimethyl- 40V, Positive-QTOF | splash10-0006-9000000000-e2e4da18b92aa1d2ec17 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiazole, 4,5-dihydro-2,4,4-trimethyl- 10V, Negative-QTOF | splash10-004i-4900000000-4bc59b679bea0b643953 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiazole, 4,5-dihydro-2,4,4-trimethyl- 20V, Negative-QTOF | splash10-004u-9500000000-155b79a7eec51276a5e4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiazole, 4,5-dihydro-2,4,4-trimethyl- 40V, Negative-QTOF | splash10-000f-9000000000-24a1ca543ebb0d7afd02 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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