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 17:15:41 UTC |
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HMDB ID | HMDB0001427 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5'-Hydroxycotinine |
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Description | 5'-Hydroxycotinine 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. In humans, 5'-hydroxycotinine is involved in the nicotine metabolism pathway. 5'-Hydroxycotinine has been detected, but not quantified in, several different foods, such as mustard spinaches (Brassica perviridis), pepper (capsicum), oats (Avena sativa), black raspberries (Rubus occidentalis), and hazelnuts (Corylus). This could make 5'-hydroxycotinine a potential biomarker for the consumption of these foods. 5'-Hydroxycotinine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 5'-Hydroxycotinine. |
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Structure | CN1C(=O)CC[C@@]1(O)C1=CN=CC=C1 InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1 |
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Synonyms | Value | Source |
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5-Hydroxycotinine | HMDB | Allohydroxycotinine | 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 | (5R)-5-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one |
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Traditional Name | 5-hydroxycotinine |
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CAS Registry Number | 61192-50-5 |
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SMILES | CN1C(=O)CC[C@@]1(O)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1 |
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InChI Key | BBNHNZGTKSWIHD-SNVBAGLBSA-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 | |
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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 - 5'-Hydroxycotinine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-4900000000-8fdc38303fa2e9d326fb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5'-Hydroxycotinine GC-MS (1 TMS) - 70eV, Positive | splash10-0096-8910000000-5a6063a4febbd48d8de4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5'-Hydroxycotinine 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 - 5'-Hydroxycotinine 10V, Positive-QTOF | splash10-0006-0900000000-a2649b94dc708d963d16 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 20V, Positive-QTOF | splash10-0006-1900000000-d93e8b5830f8c7b52206 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 40V, Positive-QTOF | splash10-0ini-9300000000-09c593e669cadd74a021 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 10V, Negative-QTOF | splash10-0006-0900000000-350e405fd056b470d809 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 20V, Negative-QTOF | splash10-0006-0900000000-e329ecf023780fbb4b78 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 40V, Negative-QTOF | splash10-0a6r-9400000000-be7f33457d59944bfacb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 10V, Positive-QTOF | splash10-0006-0900000000-326a8bf022204233521d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 20V, Positive-QTOF | splash10-001u-1900000000-bb5c51deec943ef81547 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 40V, Positive-QTOF | splash10-0059-9300000000-c7ab8eb53e732eb149b4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 10V, Negative-QTOF | splash10-0006-2900000000-dc09a61c7f2c3099543f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 20V, Negative-QTOF | splash10-002f-4900000000-725ea1c3192b3356573d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-Hydroxycotinine 40V, Negative-QTOF | splash10-056u-9600000000-5f4aedc4e9f9fde04d4c | 2021-09-22 | 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) | 2021-09-29 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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