Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:14:07 UTC |
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Update Date | 2021-09-26 22:53:24 UTC |
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HMDB ID | HMDB0245133 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Furamide |
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Description | 2-Furamide, also known as diloxanide or entamide furoate, belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review very few articles have been published on 2-Furamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-furamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Furamide 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/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) |
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Synonyms | Value | Source |
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2,2-Dichloro-4'-hydroxy-N-methylacetanilide 2-furoate | HMDB | Diloxanide | HMDB | Furamide | HMDB | Entamide furoate | HMDB | Diloxanide furoate | HMDB |
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Chemical Formula | C5H5NO2 |
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Average Molecular Weight | 111.1 |
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Monoisotopic Molecular Weight | 111.032028405 |
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IUPAC Name | furan-2-carboxamide |
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Traditional Name | furamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)C1=CC=CO1 |
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InChI Identifier | InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) |
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InChI Key | TVFIYRKPCACCNL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. |
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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 | Carboxylic acid derivatives |
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Direct Parent | 2-heteroaryl carboxamides |
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Alternative Parents | |
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Substituents | - 2-heteroaryl carboxamide
- Furoic acid or derivatives
- Heteroaromatic compound
- Furan
- Primary carboxylic acid amide
- Oxacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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2-Furamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CC=CO1 | 1250.5 | Semi standard non polar | 33892256 | 2-Furamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CC=CO1 | 1215.9 | Standard non polar | 33892256 | 2-Furamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CC=CO1 | 1686.6 | Standard polar | 33892256 | 2-Furamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC=CO1)[Si](C)(C)C | 1349.7 | Semi standard non polar | 33892256 | 2-Furamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC=CO1)[Si](C)(C)C | 1356.4 | Standard non polar | 33892256 | 2-Furamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC=CO1)[Si](C)(C)C | 1562.7 | Standard polar | 33892256 | 2-Furamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CO1 | 1466.4 | Semi standard non polar | 33892256 | 2-Furamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CO1 | 1403.5 | Standard non polar | 33892256 | 2-Furamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CO1 | 1834.2 | Standard polar | 33892256 | 2-Furamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C | 1792.6 | Semi standard non polar | 33892256 | 2-Furamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C | 1721.1 | Standard non polar | 33892256 | 2-Furamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C | 1785.2 | 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 - 2-Furamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-01p7-9200000000-1216af653af442c2790b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Furamide 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 - 2-Furamide 10V, Negative-QTOF | splash10-014i-9200000000-908976a5ec78443fa8c3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Furamide 20V, Negative-QTOF | splash10-0006-9000000000-b29438fd759bd387f633 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Furamide 40V, Negative-QTOF | splash10-0006-9000000000-481ac4c87871699831b0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Furamide 10V, Positive-QTOF | splash10-01ow-9300000000-2e418f9a58702b6c1912 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Furamide 20V, Positive-QTOF | splash10-0007-9000000000-25a46ba07c495d9a2374 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Furamide 40V, Positive-QTOF | splash10-002u-9000000000-13ad0450c35a53d792a5 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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