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 14:30:39 UTC |
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Update Date | 2021-09-26 23:09:27 UTC |
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HMDB ID | HMDB0254988 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(2-Hydroxyethyl)nicotinamide |
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Description | N-(2-Hydroxyethyl)nicotinamide, also known as SG 86, 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. Based on a literature review very few articles have been published on N-(2-Hydroxyethyl)nicotinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-hydroxyethyl)nicotinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Hydroxyethyl)nicotinamide 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/C8H10N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h1-3,6,11H,4-5H2,(H,10,12) |
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Synonyms | Value | Source |
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SG 86 | MeSH | SG-86 | MeSH |
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Chemical Formula | C8H10N2O2 |
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Average Molecular Weight | 166.18 |
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Monoisotopic Molecular Weight | 166.07422757 |
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IUPAC Name | N-(2-hydroxyethyl)pyridine-3-carboxamide |
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Traditional Name | N-hydroxyethylnicotinamide |
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CAS Registry Number | Not Available |
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SMILES | OCCNC(=O)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C8H10N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h1-3,6,11H,4-5H2,(H,10,12) |
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InChI Key | SJZLOWYUGKIWAK-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
- N-acylethanolamine
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Alkanolamine
- Carboxylic acid derivative
- Azacycle
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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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Not Available | 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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N-(2-Hydroxyethyl)nicotinamide,2TMS,isomer #1 | C[Si](C)(C)OCCN(C(=O)C1=CC=CN=C1)[Si](C)(C)C | 1759.0 | Semi standard non polar | 33892256 | N-(2-Hydroxyethyl)nicotinamide,2TMS,isomer #1 | C[Si](C)(C)OCCN(C(=O)C1=CC=CN=C1)[Si](C)(C)C | 1830.5 | Standard non polar | 33892256 | N-(2-Hydroxyethyl)nicotinamide,2TMS,isomer #1 | C[Si](C)(C)OCCN(C(=O)C1=CC=CN=C1)[Si](C)(C)C | 2130.8 | Standard polar | 33892256 | N-(2-Hydroxyethyl)nicotinamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 2208.3 | Semi standard non polar | 33892256 | N-(2-Hydroxyethyl)nicotinamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 2221.3 | Standard non polar | 33892256 | N-(2-Hydroxyethyl)nicotinamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 2370.3 | 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 - N-(2-Hydroxyethyl)nicotinamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-4900000000-35fecdf4f5e82336519b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)nicotinamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)nicotinamide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)nicotinamide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)nicotinamide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)nicotinamide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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 - N-(2-Hydroxyethyl)nicotinamide 10V, Positive-QTOF | splash10-014i-0900000000-a853f6bac5d14f4a72a3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)nicotinamide 20V, Positive-QTOF | splash10-0ac0-4900000000-6d30506b21ff608f361c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)nicotinamide 40V, Positive-QTOF | splash10-057i-9200000000-0397ee70041b1edbd7f4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)nicotinamide 10V, Negative-QTOF | splash10-014i-0900000000-85d5b94de46cf9ec2f24 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)nicotinamide 20V, Negative-QTOF | splash10-004i-9000000000-47348d8ebf4a4f2d900b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)nicotinamide 40V, Negative-QTOF | splash10-004i-9000000000-01272d903d7853e6f239 | 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 | 13C NMR Spectrum (1D, 1000 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, 200 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, 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 | 13C NMR Spectrum (1D, 500 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 | 1H NMR Spectrum (1D, 600 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, 700 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 | 13C NMR Spectrum (1D, 800 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 | 1H NMR Spectrum (1D, 900 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 |
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