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 15:45:18 UTC |
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Update Date | 2021-09-26 23:11:02 UTC |
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HMDB ID | HMDB0255861 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | O-Methylisourea |
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Description | O-Methylisourea belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl). Based on a literature review very few articles have been published on O-Methylisourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-methylisourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically O-Methylisourea 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/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4) |
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Synonyms | Value | Source |
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O-Methylisourea hydrochloride | MeSH | O-Methylisourea monosulfate | MeSH | O-Methylisourea sulfate | MeSH | O-Methylisourea sulfate (2:1) | MeSH | O-Methylisouronium | MeSH |
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Chemical Formula | C2H6N2O |
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Average Molecular Weight | 74.083 |
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Monoisotopic Molecular Weight | 74.048012821 |
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IUPAC Name | methoxymethanimidamide |
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Traditional Name | methoxymethanimidamide |
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CAS Registry Number | Not Available |
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SMILES | COC(N)=N |
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InChI Identifier | InChI=1S/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4) |
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InChI Key | RMAHPRNLQIRHIJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboximidic acids and derivatives |
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Sub Class | Carboximidic acids |
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Direct Parent | Isoureas |
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Alternative Parents | |
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Substituents | - Isourea
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- 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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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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O-Methylisourea,1TMS,isomer #1 | COC(=N)N[Si](C)(C)C | 1160.1 | Semi standard non polar | 33892256 | O-Methylisourea,1TMS,isomer #1 | COC(=N)N[Si](C)(C)C | 1009.1 | Standard non polar | 33892256 | O-Methylisourea,1TMS,isomer #1 | COC(=N)N[Si](C)(C)C | 1958.6 | Standard polar | 33892256 | O-Methylisourea,1TMS,isomer #2 | COC(N)=N[Si](C)(C)C | 1086.1 | Semi standard non polar | 33892256 | O-Methylisourea,1TMS,isomer #2 | COC(N)=N[Si](C)(C)C | 978.5 | Standard non polar | 33892256 | O-Methylisourea,1TMS,isomer #2 | COC(N)=N[Si](C)(C)C | 1731.3 | Standard polar | 33892256 | O-Methylisourea,2TMS,isomer #1 | COC(=N[Si](C)(C)C)N[Si](C)(C)C | 1220.2 | Semi standard non polar | 33892256 | O-Methylisourea,2TMS,isomer #1 | COC(=N[Si](C)(C)C)N[Si](C)(C)C | 1098.1 | Standard non polar | 33892256 | O-Methylisourea,2TMS,isomer #1 | COC(=N[Si](C)(C)C)N[Si](C)(C)C | 1620.6 | Standard polar | 33892256 | O-Methylisourea,2TMS,isomer #2 | COC(=N)N([Si](C)(C)C)[Si](C)(C)C | 1217.8 | Semi standard non polar | 33892256 | O-Methylisourea,2TMS,isomer #2 | COC(=N)N([Si](C)(C)C)[Si](C)(C)C | 1152.5 | Standard non polar | 33892256 | O-Methylisourea,2TMS,isomer #2 | COC(=N)N([Si](C)(C)C)[Si](C)(C)C | 1601.7 | Standard polar | 33892256 | O-Methylisourea,3TMS,isomer #1 | COC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1312.1 | Semi standard non polar | 33892256 | O-Methylisourea,3TMS,isomer #1 | COC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1231.9 | Standard non polar | 33892256 | O-Methylisourea,3TMS,isomer #1 | COC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1362.2 | Standard polar | 33892256 | O-Methylisourea,1TBDMS,isomer #1 | COC(=N)N[Si](C)(C)C(C)(C)C | 1344.4 | Semi standard non polar | 33892256 | O-Methylisourea,1TBDMS,isomer #1 | COC(=N)N[Si](C)(C)C(C)(C)C | 1176.2 | Standard non polar | 33892256 | O-Methylisourea,1TBDMS,isomer #1 | COC(=N)N[Si](C)(C)C(C)(C)C | 1953.6 | Standard polar | 33892256 | O-Methylisourea,1TBDMS,isomer #2 | COC(N)=N[Si](C)(C)C(C)(C)C | 1275.2 | Semi standard non polar | 33892256 | O-Methylisourea,1TBDMS,isomer #2 | COC(N)=N[Si](C)(C)C(C)(C)C | 1179.7 | Standard non polar | 33892256 | O-Methylisourea,1TBDMS,isomer #2 | COC(N)=N[Si](C)(C)C(C)(C)C | 1906.6 | Standard polar | 33892256 | O-Methylisourea,2TBDMS,isomer #1 | COC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1598.7 | Semi standard non polar | 33892256 | O-Methylisourea,2TBDMS,isomer #1 | COC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1468.9 | Standard non polar | 33892256 | O-Methylisourea,2TBDMS,isomer #1 | COC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1709.9 | Standard polar | 33892256 | O-Methylisourea,2TBDMS,isomer #2 | COC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1617.8 | Semi standard non polar | 33892256 | O-Methylisourea,2TBDMS,isomer #2 | COC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1559.9 | Standard non polar | 33892256 | O-Methylisourea,2TBDMS,isomer #2 | COC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1720.7 | Standard polar | 33892256 | O-Methylisourea,3TBDMS,isomer #1 | COC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1878.1 | Semi standard non polar | 33892256 | O-Methylisourea,3TBDMS,isomer #1 | COC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1828.6 | Standard non polar | 33892256 | O-Methylisourea,3TBDMS,isomer #1 | COC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1721.1 | 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 - O-Methylisourea GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9000000000-51c5a949604d6f0c3cd9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Methylisourea 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 | 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 | 13C NMR Spectrum (1D, 200 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, 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 | 13C NMR Spectrum (1D, 600 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, 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 | 1H NMR Spectrum (1D, 900 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 |
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