Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2006-05-22 15:12:06 UTC |
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Update Date | 2023-02-21 17:16:28 UTC |
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HMDB ID | HMDB0002730 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Nicotinamide N-oxide |
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Description | Nicotinamide N-oxide belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Nicotinamide N-oxide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make nicotinamide N-oxide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Nicotinamide N-oxide. |
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Structure | NC(=O)C1=C[N+]([O-])=CC=C1 InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9) |
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Synonyms | Value | Source |
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1-Oxide-(8ci)-nicotinamide | HMDB | 1-Oxide-3-pyridinecarboxamide | HMDB | 1-Oxide-nicotinamide | HMDB | 1-Oxy-nicotinamide | HMDB | Nicotinamide 1-oxide | HMDB | Nicotinamide N1-oxide | HMDB | Nicotinamide-N-oxide | HMDB | 1-oxo-1Λ⁵-pyridine-3-carboximidate | Generator, HMDB | Nicotinamide N-oxide | MeSH |
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Chemical Formula | C6H6N2O2 |
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Average Molecular Weight | 138.124 |
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Monoisotopic Molecular Weight | 138.042927446 |
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IUPAC Name | 3-carbamoylpyridin-1-ium-1-olate |
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Traditional Name | 3-pyridinecarboxamide, 1-oxide |
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CAS Registry Number | 1986-81-8 |
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SMILES | NC(=O)C1=C[N+]([O-])=CC=C1 |
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InChI Identifier | InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9) |
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InChI Key | USSFUVKEHXDAPM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Pyridinecarboxylic acids and derivatives |
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Direct Parent | Nicotinamides |
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Alternative Parents | |
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Substituents | - Nicotinamide
- Heteroaromatic compound
- Azacycle
- Carboximidic acid derivative
- Carboximidic acid
- 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 | |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 289 - 293 °C | 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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Nicotinamide N-oxide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CC=C[N+]([O-])=C1 | 1631.1 | Semi standard non polar | 33892256 | Nicotinamide N-oxide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CC=C[N+]([O-])=C1 | 1615.4 | Standard non polar | 33892256 | Nicotinamide N-oxide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=CC=C[N+]([O-])=C1 | 1878.6 | Standard polar | 33892256 | Nicotinamide N-oxide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC=C[N+]([O-])=C1)[Si](C)(C)C | 1695.3 | Semi standard non polar | 33892256 | Nicotinamide N-oxide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC=C[N+]([O-])=C1)[Si](C)(C)C | 1622.5 | Standard non polar | 33892256 | Nicotinamide N-oxide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC=C[N+]([O-])=C1)[Si](C)(C)C | 1830.4 | Standard polar | 33892256 | Nicotinamide N-oxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([O-])=C1 | 1897.3 | Semi standard non polar | 33892256 | Nicotinamide N-oxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([O-])=C1 | 1759.1 | Standard non polar | 33892256 | Nicotinamide N-oxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([O-])=C1 | 2024.3 | Standard polar | 33892256 | Nicotinamide N-oxide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C[N+]([O-])=C1)[Si](C)(C)C(C)(C)C | 2169.6 | Semi standard non polar | 33892256 | Nicotinamide N-oxide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C[N+]([O-])=C1)[Si](C)(C)C(C)(C)C | 2025.5 | Standard non polar | 33892256 | Nicotinamide N-oxide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C[N+]([O-])=C1)[Si](C)(C)C(C)(C)C | 2023.6 | 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 - Nicotinamide N-oxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-7900000000-3d46187b05469bec6274 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nicotinamide N-oxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nicotinamide N-oxide 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 - Nicotinamide N-oxide 10V, Positive-QTOF | splash10-000i-0900000000-c90ecde2662af2b1c341 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 20V, Positive-QTOF | splash10-002s-9400000000-b790948a06b72ff51ca6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 40V, Positive-QTOF | splash10-03di-9100000000-4b23fbf313e902a9822b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 10V, Negative-QTOF | splash10-000i-0900000000-11fc9d3b70e386ed9c27 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 20V, Negative-QTOF | splash10-000i-0900000000-05a167832ffbbeb9e515 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 40V, Negative-QTOF | splash10-00kr-8900000000-b66c96207c87c2e4d83e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 10V, Positive-QTOF | splash10-000i-0900000000-77e9b6ee9f303c0ee032 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 20V, Positive-QTOF | splash10-100a-9400000000-b5c3b98e54a7a808fe6f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 40V, Positive-QTOF | splash10-0udi-9000000000-dfdd892a72902816587e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 10V, Negative-QTOF | splash10-000i-0900000000-a17c3f84530444f730d7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 20V, Negative-QTOF | splash10-000i-1900000000-f30b4ed79b4ba9f1d895 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nicotinamide N-oxide 40V, Negative-QTOF | splash10-0gbc-9100000000-f3304098a42ed972fd2f | 2021-09-23 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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