Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-21 06:15:15 UTC |
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Update Date | 2022-03-07 03:17:54 UTC |
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HMDB ID | HMDB0062404 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone |
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Description | 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone is classified as a member of the Aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone is considered to be slightly soluble (in water) and relatively neutral |
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Structure | CN(N=O)C(O)CCC(=O)C1=CN=CC=C1 InChI=1S/C10H13N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,10,15H,4-5H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H13N3O3 |
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Average Molecular Weight | 223.232 |
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Monoisotopic Molecular Weight | 223.095691291 |
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IUPAC Name | 4-hydroxy-4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one |
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Traditional Name | 4-hydroxy-4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one |
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CAS Registry Number | Not Available |
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SMILES | CN(N=O)C(O)CCC(=O)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C10H13N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,10,15H,4-5H2,1H3 |
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InChI Key | UIPLZNGNFRQXQE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- Pyridine
- Heteroaromatic compound
- Organic n-nitroso compound
- Organic nitroso compound
- Azacycle
- Organoheterocyclic compound
- Alkanolamine
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | Not Available |
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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 | 1.96 g/l | ALOGPS | LogP | -0.18 | ALOGPS |
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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 - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fr-7900000000-093b7bc10c4d8c0aebb3 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone GC-MS (1 TMS) - 70eV, Positive | splash10-052r-7980000000-7fa70f64020e505b9ead | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 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 - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Positive-QTOF | splash10-08mi-1980000000-25d1451343ca40cdbd02 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Positive-QTOF | splash10-03di-9500000000-7932b31ed96a70618bff | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Positive-QTOF | splash10-0a4i-8900000000-03882da46a287200ccee | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Negative-QTOF | splash10-00di-1090000000-2b00275ba7868ade498d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Negative-QTOF | splash10-0zi0-9170000000-3ccedc617c8d57a1246f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Negative-QTOF | splash10-056r-9100000000-2202cc91ee3d2ab3b461 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Positive-QTOF | splash10-03k9-6790000000-73b138b3ce9d71d9a3f7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Positive-QTOF | splash10-03ed-2900000000-b9b1f36d0e6fe7abc3e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Positive-QTOF | splash10-053u-9700000000-e9d5db995f0b3c2b9f48 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Negative-QTOF | splash10-0uk9-1390000000-129a0ec15a12856e8d9f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Negative-QTOF | splash10-0a6u-9200000000-f75e75119ca21e2f3d3f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Negative-QTOF | splash10-0a6u-9100000000-f85cec5d2a7d73768e29 | 2021-09-23 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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