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 22:45:19 UTC |
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Update Date | 2021-09-26 23:17:37 UTC |
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HMDB ID | HMDB0259822 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Vinyl carbamate |
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Description | vinyl carbamate belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids. Based on a literature review very few articles have been published on vinyl carbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinyl carbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vinyl carbamate 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/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5) |
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Synonyms | Value | Source |
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Carbamic acid, vinyl ester | ChEBI | Ethenyl carbamate | ChEBI | Carbamate, vinyl ester | Generator | Ethenyl carbamic acid | Generator | Vinyl carbamic acid | Generator | Benzyl N-vinylcarbamate | MeSH |
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Chemical Formula | C3H5NO2 |
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Average Molecular Weight | 87.078 |
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Monoisotopic Molecular Weight | 87.032028405 |
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IUPAC Name | ethenyl carbamate |
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Traditional Name | vinyl carbamate |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)OC=C |
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InChI Identifier | InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5) |
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InChI Key | LVLANIHJQRZTPY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Carbamate esters |
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Alternative Parents | |
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Substituents | - Carbamic acid ester
- Enol ester
- Carbonic acid derivative
- 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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Vinyl carbamate,1TMS,isomer #1 | C=COC(=O)N[Si](C)(C)C | 1017.4 | Semi standard non polar | 33892256 | Vinyl carbamate,1TMS,isomer #1 | C=COC(=O)N[Si](C)(C)C | 1090.0 | Standard non polar | 33892256 | Vinyl carbamate,1TMS,isomer #1 | C=COC(=O)N[Si](C)(C)C | 1437.1 | Standard polar | 33892256 | Vinyl carbamate,2TMS,isomer #1 | C=COC(=O)N([Si](C)(C)C)[Si](C)(C)C | 1149.6 | Semi standard non polar | 33892256 | Vinyl carbamate,2TMS,isomer #1 | C=COC(=O)N([Si](C)(C)C)[Si](C)(C)C | 1131.8 | Standard non polar | 33892256 | Vinyl carbamate,2TMS,isomer #1 | C=COC(=O)N([Si](C)(C)C)[Si](C)(C)C | 1283.4 | Standard polar | 33892256 | Vinyl carbamate,1TBDMS,isomer #1 | C=COC(=O)N[Si](C)(C)C(C)(C)C | 1222.5 | Semi standard non polar | 33892256 | Vinyl carbamate,1TBDMS,isomer #1 | C=COC(=O)N[Si](C)(C)C(C)(C)C | 1245.1 | Standard non polar | 33892256 | Vinyl carbamate,1TBDMS,isomer #1 | C=COC(=O)N[Si](C)(C)C(C)(C)C | 1534.3 | Standard polar | 33892256 | Vinyl carbamate,2TBDMS,isomer #1 | C=COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1576.4 | Semi standard non polar | 33892256 | Vinyl carbamate,2TBDMS,isomer #1 | C=COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1556.5 | Standard non polar | 33892256 | Vinyl carbamate,2TBDMS,isomer #1 | C=COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1518.6 | 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 - Vinyl carbamate GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9000000000-65a60267fd91f4ce59bc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Vinyl carbamate 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) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum |
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