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 13:57:06 UTC |
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Update Date | 2021-09-26 23:08:39 UTC |
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HMDB ID | HMDB0254573 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methyl acetimidate |
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Description | methyl ethanecarboximidate belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group. Based on a literature review very few articles have been published on methyl ethanecarboximidate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl acetimidate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl acetimidate 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/C3H7NO/c1-3(4)5-2/h4H,1-2H3 |
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Synonyms | Value | Source |
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Methyl ethanecarboximidic acid | Generator | Methyl acetimidic acid | Generator | Methyl acetimidate hydrochloride | MeSH |
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Chemical Formula | C3H7NO |
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Average Molecular Weight | 73.095 |
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Monoisotopic Molecular Weight | 73.052763849 |
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IUPAC Name | methyl ethanecarboximidate |
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Traditional Name | methyl ethanecarboximidate |
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CAS Registry Number | Not Available |
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SMILES | COC(C)=N |
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InChI Identifier | InChI=1S/C3H7NO/c1-3(4)5-2/h4H,1-2H3 |
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InChI Key | SJFKGZZCMREBQH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group. |
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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 | Imidoesters |
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Direct Parent | Imidoesters |
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Alternative Parents | |
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Substituents | - Imido ester
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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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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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Methyl acetimidate,1TMS,isomer #1 | COC(C)=N[Si](C)(C)C | 883.2 | Semi standard non polar | 33892256 | Methyl acetimidate,1TMS,isomer #1 | COC(C)=N[Si](C)(C)C | 847.8 | Standard non polar | 33892256 | Methyl acetimidate,1TMS,isomer #1 | COC(C)=N[Si](C)(C)C | 1116.2 | Standard polar | 33892256 | Methyl acetimidate,1TBDMS,isomer #1 | COC(C)=N[Si](C)(C)C(C)(C)C | 1060.3 | Semi standard non polar | 33892256 | Methyl acetimidate,1TBDMS,isomer #1 | COC(C)=N[Si](C)(C)C(C)(C)C | 1034.2 | Standard non polar | 33892256 | Methyl acetimidate,1TBDMS,isomer #1 | COC(C)=N[Si](C)(C)C(C)(C)C | 1276.7 | 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 - Methyl acetimidate GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9000000000-a78b8c8b212258579009 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl acetimidate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - Methyl acetimidate 10V, Positive-QTOF | splash10-00dl-9000000000-4d9cbb61acdb5cc0d02c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acetimidate 20V, Positive-QTOF | splash10-052f-9000000000-dd4380fc2394db1dcb4c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acetimidate 40V, Positive-QTOF | splash10-0006-9000000000-6e9fb67e9528f1a31958 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acetimidate 10V, Negative-QTOF | splash10-00di-9000000000-bc974757d0839ce6b57c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acetimidate 20V, Negative-QTOF | splash10-006x-9000000000-4a33944a1a65558af402 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acetimidate 40V, Negative-QTOF | splash10-0a4l-9000000000-433f7d7a3bed064ab097 | 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 | 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 | 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 | 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 | 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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