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 14:45:32 UTC |
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Update Date | 2021-09-26 23:09:47 UTC |
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HMDB ID | HMDB0255181 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Methyl-N-nitrosourea |
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Description | N-methyl-N-nitrosourea, also known as N-nitroso-N-methylurea or NMH, belongs to the class of organic compounds known as n-methylnitrosoureas. These are organonitrogen compounds with the general formula H3CN(N=O)R(N)=O (R = any atom). N-methyl-N-nitrosourea is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on N-methyl-N-nitrosourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-n-nitrosourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methyl-N-nitrosourea 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/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6) |
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Synonyms | Value | Source |
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1-(Aminocarbonyl)-1-methyl-2-oxohydrazine | ChEBI | 1-Nitroso-1-methylurea | ChEBI | Methylnitrosoharnstoff | ChEBI | Methylnitrosourea | ChEBI | Methylnitrosouree | ChEBI | MNU | ChEBI | N-Methyl-N-nitrosocarbamide | ChEBI | N-Methyl-N-nitrosoharnstoff | ChEBI | N-Methyl-N-nitrosouree | ChEBI | N-Nitroso-N-methylcarbamide | ChEBI | N-Nitroso-N-methylharnstoff | ChEBI | N-Nitroso-N-methylurea | ChEBI | N-Nitroso-N-methyluree | ChEBI | N-Nitrosomethylurea | ChEBI | Nitrosomethylurea | ChEBI | NMH | ChEBI | NMU | ChEBI | N-Methyl-N-nitrosourea | MeSH | N Methyl N nitrosourea | MeSH |
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Chemical Formula | C2H5N3O2 |
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Average Molecular Weight | 103.081 |
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Monoisotopic Molecular Weight | 103.038176413 |
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IUPAC Name | N-(C-hydroxycarbonimidoyl)-N-nitrosomethanamine |
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Traditional Name | N-(C-hydroxycarbonimidoyl)-N-nitrosomethanamine |
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CAS Registry Number | Not Available |
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SMILES | CN(N=O)C(O)=N |
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InChI Identifier | InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6) |
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InChI Key | ZRKWMRDKSOPRRS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-methylnitrosoureas. These are organonitrogen compounds with the general formula H3CN(N=O)R(N)=O (R = any atom). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic carbonic acids and derivatives |
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Sub Class | Ureas |
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Direct Parent | N-methylnitrosoureas |
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Alternative Parents | |
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Substituents | - N-methylnitrosourea
- Nitrosamide
- Semicarbazide
- Organic n-nitroso compound
- Organic nitroso compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | 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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N-Methyl-N-nitrosourea,2TMS,isomer #1 | CN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C | 1365.9 | Semi standard non polar | 33892256 | N-Methyl-N-nitrosourea,2TMS,isomer #1 | CN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C | 1269.7 | Standard non polar | 33892256 | N-Methyl-N-nitrosourea,2TMS,isomer #1 | CN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C | 2003.7 | Standard polar | 33892256 | N-Methyl-N-nitrosourea,2TBDMS,isomer #1 | CN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1730.5 | Semi standard non polar | 33892256 | N-Methyl-N-nitrosourea,2TBDMS,isomer #1 | CN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1656.0 | Standard non polar | 33892256 | N-Methyl-N-nitrosourea,2TBDMS,isomer #1 | CN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2049.4 | 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 - N-Methyl-N-nitrosourea GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-ca8f071c5b380de22287 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-N-nitrosourea GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-N-nitrosourea GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-N-nitrosourea GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-N-nitrosourea GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methyl-N-nitrosourea GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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 - N-Methyl-N-nitrosourea 10V, Positive-QTOF | splash10-0udi-4900000000-5876cd095a6b4e147a11 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methyl-N-nitrosourea 20V, Positive-QTOF | splash10-03di-9000000000-5119f976c4668710b8c1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methyl-N-nitrosourea 40V, Positive-QTOF | splash10-0006-9000000000-4762338acc100b5f6c8b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methyl-N-nitrosourea 10V, Negative-QTOF | splash10-0006-9100000000-6eb6d80a27677c19eeff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methyl-N-nitrosourea 20V, Negative-QTOF | splash10-0a6r-9000000000-f3b3346d0686e23051d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methyl-N-nitrosourea 40V, Negative-QTOF | splash10-054o-9000000000-c22cab06b17e5bd429a0 | 2016-08-03 | 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) | 2021-10-25 | Wishart Lab | View Spectrum | 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, 1000 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 | 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 | 13C NMR Spectrum (1D, 300 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 | 1H NMR Spectrum (1D, 400 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 | 13C NMR Spectrum (1D, 500 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 | 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 | 13C NMR Spectrum (1D, 700 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 | 1H NMR Spectrum (1D, 800 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 | 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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