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 22:00:26 UTC |
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Update Date | 2021-09-26 22:52:58 UTC |
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HMDB ID | HMDB0244880 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-Imidazole-4-carboxamide |
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Description | 1H-Imidazole-4-carboxamide 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 1H-Imidazole-4-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-imidazole-4-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Imidazole-4-carboxamide 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/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7) |
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Synonyms | Value | Source |
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Imidazole-4-carboxamide | HMDB |
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Chemical Formula | C4H5N3O |
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Average Molecular Weight | 111.104 |
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Monoisotopic Molecular Weight | 111.043261793 |
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IUPAC Name | 1H-imidazole-5-carboxamide |
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Traditional Name | 3H-imidazole-4-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)C1=CN=CN1 |
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InChI Identifier | InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7) |
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InChI Key | ZBNZAJFNDPPMDT-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
- Imidazole-4-carbonyl group
- Azole
- Imidazole
- Heteroaromatic compound
- Primary carboxylic acid amide
- Organoheterocyclic compound
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen 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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1H-Imidazole-4-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CN=C[NH]1 | 1424.4 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CN=C[NH]1 | 1576.8 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CN=C[NH]1 | 2317.4 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1C=NC=C1C(N)=O | 1481.0 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1C=NC=C1C(N)=O | 1460.7 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1C=NC=C1C(N)=O | 2206.7 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=C[NH]1)[Si](C)(C)C | 1441.4 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=C[NH]1)[Si](C)(C)C | 1683.4 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=C[NH]1)[Si](C)(C)C | 2148.9 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1=CN=CN1[Si](C)(C)C | 1572.4 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1=CN=CN1[Si](C)(C)C | 1648.2 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1=CN=CN1[Si](C)(C)C | 1956.9 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=CN1[Si](C)(C)C)[Si](C)(C)C | 1676.9 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=CN1[Si](C)(C)C)[Si](C)(C)C | 1726.9 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=CN1[Si](C)(C)C)[Si](C)(C)C | 1813.6 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CN=C[NH]1 | 1650.2 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CN=C[NH]1 | 1756.5 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CN=C[NH]1 | 2474.0 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=NC=C1C(N)=O | 1770.7 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=NC=C1C(N)=O | 1645.4 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=NC=C1C(N)=O | 2325.5 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=C[NH]1)[Si](C)(C)C(C)(C)C | 1907.5 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=C[NH]1)[Si](C)(C)C(C)(C)C | 2078.2 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=C[NH]1)[Si](C)(C)C(C)(C)C | 2256.6 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1=CN=CN1[Si](C)(C)C(C)(C)C | 2071.8 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1=CN=CN1[Si](C)(C)C(C)(C)C | 2015.0 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1=CN=CN1[Si](C)(C)C(C)(C)C | 2117.7 | Standard polar | 33892256 | 1H-Imidazole-4-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2356.2 | Semi standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2312.5 | Standard non polar | 33892256 | 1H-Imidazole-4-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2120.9 | 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 - 1H-Imidazole-4-carboxamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dl-9300000000-d9512f650bb6006a7723 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Imidazole-4-carboxamide 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 - 1H-Imidazole-4-carboxamide 10V, Positive-QTOF | splash10-03dj-5900000000-bffa5fc52695ac866fb5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-4-carboxamide 20V, Positive-QTOF | splash10-00kb-9100000000-c7b9c3303ce1d6563470 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-4-carboxamide 40V, Positive-QTOF | splash10-0gba-9000000000-58c12bd5d8308aac2c26 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-4-carboxamide 10V, Negative-QTOF | splash10-014i-9400000000-5e1f79786b28d2159be6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-4-carboxamide 20V, Negative-QTOF | splash10-0006-9000000000-a32b4c2d41a85a97f087 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-4-carboxamide 40V, Negative-QTOF | splash10-0006-9000000000-9292d04a17120975d2bd | 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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