Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:25:25 UTC |
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Update Date | 2021-09-26 22:53:46 UTC |
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HMDB ID | HMDB0245344 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,2,6,6-Tetramethyl-4-piperidinol |
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Description | 2,2,6,6-tetramethylpiperidin-4-ol belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 2,2,6,6-tetramethylpiperidin-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,6,6-tetramethyl-4-piperidinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,6,6-Tetramethyl-4-piperidinol 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/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 |
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Synonyms | Value | Source |
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4-Hydroxy-2,2,6,6-tetramethylpiperidine | MeSH | Lastar a | MeSH | Lastar a, monosodium salt | MeSH |
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Chemical Formula | C9H19NO |
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Average Molecular Weight | 157.257 |
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Monoisotopic Molecular Weight | 157.146664236 |
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IUPAC Name | 2,2,6,6-tetramethylpiperidin-4-ol |
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Traditional Name | 2,2,6,6-tetramethylpiperidin-4-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC(O)CC(C)(C)N1 |
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InChI Identifier | InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 |
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InChI Key | VDVUCLWJZJHFAV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Not Available |
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Direct Parent | Piperidines |
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Alternative Parents | |
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Substituents | - Piperidine
- Secondary alcohol
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,2,6,6-Tetramethyl-4-piperidinol,2TMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C)CC(C)(C)N1[Si](C)(C)C | 1474.3 | Semi standard non polar | 33892256 | 2,2,6,6-Tetramethyl-4-piperidinol,2TMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C)CC(C)(C)N1[Si](C)(C)C | 1454.2 | Standard non polar | 33892256 | 2,2,6,6-Tetramethyl-4-piperidinol,2TMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C)CC(C)(C)N1[Si](C)(C)C | 1542.5 | Standard polar | 33892256 | 2,2,6,6-Tetramethyl-4-piperidinol,2TBDMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)N1[Si](C)(C)C(C)(C)C | 1902.6 | Semi standard non polar | 33892256 | 2,2,6,6-Tetramethyl-4-piperidinol,2TBDMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)N1[Si](C)(C)C(C)(C)C | 1927.2 | Standard non polar | 33892256 | 2,2,6,6-Tetramethyl-4-piperidinol,2TBDMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)N1[Si](C)(C)C(C)(C)C | 1788.5 | 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 - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-01oy-9700000000-1ebcaea4e238acde62ce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 2,2,6,6-Tetramethyl-4-piperidinol 10V, Positive-QTOF | splash10-052f-0900000000-108672c4966f64ac1da3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 20V, Positive-QTOF | splash10-052f-1900000000-4132bca83e24863b38f9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 40V, Positive-QTOF | splash10-0abc-9600000000-fa4a1761b068ed5c58ea | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 10V, Negative-QTOF | splash10-0a4i-0900000000-3c4c084be0998bb5c0fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 20V, Negative-QTOF | splash10-0a4i-0900000000-9f98a8667ea363372060 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 40V, Negative-QTOF | splash10-0a4i-9300000000-36dd304d3d24408b6e20 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 10V, Positive-QTOF | splash10-0a4i-3900000000-9271b2de32a95822a379 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 20V, Positive-QTOF | splash10-0a4i-9100000000-240602d8950196918c8a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 40V, Positive-QTOF | splash10-0a4i-9000000000-d35173f987697418e067 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 10V, Negative-QTOF | splash10-0a4i-0900000000-b7cfd3c462cf70b7cbd2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 20V, Negative-QTOF | splash10-052r-0900000000-4c3e4bf5201e4728347d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethyl-4-piperidinol 40V, Negative-QTOF | splash10-00dr-1900000000-b8d68f5505b044628956 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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