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 14:00:14 UTC |
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Update Date | 2021-09-26 23:08:44 UTC |
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HMDB ID | HMDB0254623 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methanol, (methyl-ONN-azoxy)- |
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Description | METHYLAZOXYMETHANOL, also known as methazoxymethanol, belongs to the class of organic compounds known as azoxy compounds. These are organic compounds sharing a common functional group with the general structure RN=N+(O-)R. METHYLAZOXYMETHANOL is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Methanol, (methyl-onn-azoxy)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methanol, (methyl-ONN-azoxy)- 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/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3 |
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Synonyms | Value | Source |
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Methazoxymethanol | MeSH | Methyl-ONN-azoxymethanol | MetaCyc |
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Chemical Formula | C2H6N2O2 |
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Average Molecular Weight | 90.082 |
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Monoisotopic Molecular Weight | 90.042927441 |
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IUPAC Name | (hydroxymethyl)(methyl-oxo-λ⁵-azanylidene)amine |
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Traditional Name | MAM |
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CAS Registry Number | Not Available |
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SMILES | C[N+]([O-])=NCO |
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InChI Identifier | InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3 |
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InChI Key | BJNBRIBHKLJMAG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as azoxy compounds. These are organic compounds sharing a common functional group with the general structure RN=N+(O-)R. |
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Kingdom | Organic compounds |
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Super Class | Organic 1,3-dipolar compounds |
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Class | Allyl-type 1,3-dipolar organic compounds |
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Sub Class | Azoxy compounds |
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Direct Parent | Azoxy compounds |
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Alternative Parents | |
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Substituents | - Azoxy compound
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organooxygen compound
- Organonitrogen compound
- 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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Not Available | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methanol, (methyl-ONN-azoxy)-,1TMS,isomer #1 | C[N+]([O-])=NCO[Si](C)(C)C | 1056.0 | Semi standard non polar | 33892256 | Methanol, (methyl-ONN-azoxy)-,1TMS,isomer #1 | C[N+]([O-])=NCO[Si](C)(C)C | 936.1 | Standard non polar | 33892256 | Methanol, (methyl-ONN-azoxy)-,1TMS,isomer #1 | C[N+]([O-])=NCO[Si](C)(C)C | 1297.7 | Standard polar | 33892256 | Methanol, (methyl-ONN-azoxy)-,1TBDMS,isomer #1 | C[N+]([O-])=NCO[Si](C)(C)C(C)(C)C | 1267.2 | Semi standard non polar | 33892256 | Methanol, (methyl-ONN-azoxy)-,1TBDMS,isomer #1 | C[N+]([O-])=NCO[Si](C)(C)C(C)(C)C | 1140.0 | Standard non polar | 33892256 | Methanol, (methyl-ONN-azoxy)-,1TBDMS,isomer #1 | C[N+]([O-])=NCO[Si](C)(C)C(C)(C)C | 1468.4 | 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 - Methanol, (methyl-ONN-azoxy)- GC-MS (Non-derivatized) - 70eV, Positive | splash10-000w-9000000000-83e18b822190d63cbef2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methanol, (methyl-ONN-azoxy)- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methanol, (methyl-ONN-azoxy)- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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