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 20:33:26 UTC |
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Update Date | 2021-09-26 23:15:58 UTC |
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HMDB ID | HMDB0258807 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl |
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Description | Tempol 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 a significant number of articles have been published on Tempol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 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/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3 |
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Synonyms | Value | Source |
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4-Hydroxy-2,2,6,6-tetramethylpiperidine-N-oxyl | MeSH | Tanol | MeSH | 2,2,6,6-Tetramethyl-4-piperidinol-N-oxyl | MeSH | 4-Hydroxy-1-oxyl-2,2,6,6-tetramethylpiperidine | MeSH | 4-Hydroxy-2,2,6,6-tetramethylpiperidinoxy radical | MeSH | TMPN | MeSH | Nitroxide 4-hydroxy-2,2,6,6-tetramethylpiperidinyl-N-oxyl | MeSH | Nitroxyl-2 (2,2,6,6-tetramethyl 4-oxypiperidine)-1-oxyl | MeSH | 4-Hydroxy-2,2,6,6-tetramethylpiperidinyl-1-oxy | MeSH | HyTEMPO | MeSH | N-Oxyl-2,2,6,6-tetramethylpiperidine | MeSH |
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Chemical Formula | C9H18NO2 |
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Average Molecular Weight | 172.248 |
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Monoisotopic Molecular Weight | 172.133753824 |
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IUPAC Name | (4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl |
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Traditional Name | 4-Hydroxy-TEMPO |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC(O)CC(C)(C)N1[O] |
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InChI Identifier | InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3 |
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InChI Key | UZFMOKQJFYMBGY-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
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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 IndicesUnderivatized |
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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 - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9300000000-3c610b25c670c0d82541 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 10V, Positive-QTOF | splash10-0ab9-0900000000-3de8cd53938907c5e547 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 20V, Positive-QTOF | splash10-0ab9-1900000000-b72278d2caf39e5194ab | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 40V, Positive-QTOF | splash10-0ab9-9800000000-3f95c6dc388af717864e | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 10V, Negative-QTOF | splash10-00di-0900000000-b98b89f63242b14264d6 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 20V, Negative-QTOF | splash10-0fk9-0900000000-087c731a7922e23ca441 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 40V, Negative-QTOF | splash10-00di-9200000000-2fc31675c8aa88a2218d | 2017-07-26 | Wishart Lab | View Spectrum |
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