Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2023-02-21 17:15:36 UTC |
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HMDB ID | HMDB0001324 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N'-Hydroxymethylnorcotinine |
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Description | N'-Hydroxymethylnorcotinine belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. N'-Hydroxymethylnorcotinine 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 n'-hydroxymethylnorcotinine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N'-Hydroxymethylnorcotinine. |
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Structure | OCN1[C@@H](CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1 |
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Synonyms | Value | Source |
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(5S)-1-(Hydroxymethyl)-5-(3-pyridinyl)-2-pyrrolidinone | HMDB | (S)-1-(Hydroxymethyl)-5-(3-pyridinyl)-2-pyrrolidinone | HMDB | N'-hydroxymethyl-norcotinine | HMDB | N-(Hydroxymethyl)-norcotinine | HMDB | N-Hydroxymethylnorcotinine | HMDB, MeSH | 5-(3'-Pyridyl)-1-hydroxymethyl-2-pyrrolidone | MeSH, HMDB | N-(Hydroxymethyl)norcotinine | MeSH, HMDB |
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Chemical Formula | C10H12N2O2 |
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Average Molecular Weight | 192.2145 |
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Monoisotopic Molecular Weight | 192.089877638 |
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IUPAC Name | (5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one |
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Traditional Name | (5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one |
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CAS Registry Number | 157129-55-0 |
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SMILES | OCN1[C@@H](CCC1=O)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1 |
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InChI Key | GQUFOBHEPVFQMD-VIFPVBQESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. |
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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 | Pyrrolidinylpyridines |
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Direct Parent | Pyrrolidinylpyridines |
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Alternative Parents | |
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Substituents | - Pyrrolidinylpyridine
- Alkaloid or derivatives
- Pyrrolidone
- 2-pyrrolidone
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Lactam
- Carboxamide group
- Alkanolamine
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- 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 | Solid |
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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 IndicesUnderivatizedDerivatized |
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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'-Hydroxymethylnorcotinine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000x-8900000000-17e9e39a9b5afb58256d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N'-Hydroxymethylnorcotinine GC-MS (1 TMS) - 70eV, Positive | splash10-0fmu-9620000000-19d9b62ccf39d4748dee | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N'-Hydroxymethylnorcotinine 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 - N'-Hydroxymethylnorcotinine 10V, Positive-QTOF | splash10-0006-0900000000-2ce4c144463a7f9602f3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 20V, Positive-QTOF | splash10-03dl-0900000000-bf4d3364aa1c4a6dd24d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 40V, Positive-QTOF | splash10-0016-8900000000-0228fbf30573fb64ab04 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 10V, Negative-QTOF | splash10-0006-1900000000-d950c1f0ed34cdc857c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 20V, Negative-QTOF | splash10-03di-0900000000-c95a6479159dd1562f5b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 40V, Negative-QTOF | splash10-003r-6900000000-ccd043d1f721b14556d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 10V, Negative-QTOF | splash10-01ox-1900000000-db05356c09c3425c9537 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 20V, Negative-QTOF | splash10-03fu-7900000000-a09c9d29c00ae37fa7d8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 40V, Negative-QTOF | splash10-004l-9400000000-549ed23749cb2d367e67 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 10V, Positive-QTOF | splash10-004l-0900000000-c27938c67ab0c04df217 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 20V, Positive-QTOF | splash10-01t9-1900000000-ef03585c40e1d2f6cc14 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N'-Hydroxymethylnorcotinine 40V, Positive-QTOF | splash10-00kf-9400000000-afd453d0634cceb28616 | 2021-09-24 | 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) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | 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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