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 02:12:58 UTC |
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Update Date | 2021-09-26 22:59:14 UTC |
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HMDB ID | HMDB0248768 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Azasetron |
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Description | N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboximidic acid belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azasetron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azasetron 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 | CN1C(=O)COC2=C(C=C(Cl)C=C12)C(O)=NC1CN2CCC1CC2 InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) |
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Synonyms | Value | Source |
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N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboximidate | Generator | Azasetron HCL | ChEMBL | Azasetron, (+-)-isomer | MeSH | N-(1-azabicyclo(2.2.2)Oct-3-yl)-6-chloro-4-methyl-3-oxo-3,4 -dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride | MeSH |
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Chemical Formula | C17H20ClN3O3 |
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Average Molecular Weight | 349.82 |
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Monoisotopic Molecular Weight | 349.1193192 |
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IUPAC Name | N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboximidic acid |
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Traditional Name | azasetron |
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CAS Registry Number | Not Available |
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SMILES | CN1C(=O)COC2=C(C=C(Cl)C=C12)C(O)=NC1CN2CCC1CC2 |
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InChI Identifier | InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) |
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InChI Key | WUKZPHOXUVCQOR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxazines |
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Sub Class | Benzoxazinones |
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Direct Parent | Benzoxazinones |
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Alternative Parents | |
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Substituents | - Benzoxazinone
- Benzomorpholine
- Quinuclidine
- Alkyl aryl ether
- Oxazinane
- Piperidine
- Aryl chloride
- Benzenoid
- Aryl halide
- Tertiary carboxylic acid amide
- Tertiary amine
- Secondary carboxylic acid amide
- Lactam
- Tertiary aliphatic amine
- Carboxamide group
- Amino acid or derivatives
- Carboxylic acid derivative
- Ether
- Azacycle
- Oxacycle
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | 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 IndicesUnderivatized |
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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 - Azasetron GC-MS (Non-derivatized) - 70eV, Positive | splash10-0c00-2967000000-8dc387004e333bc1f1aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Azasetron GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Azasetron GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Azasetron GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Azasetron 35V, Positive-QTOF | splash10-0udi-0229000000-530c6122237acb9c4d3c | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 10V, Positive-QTOF | splash10-0udi-0509000000-69dbd8336141d170d34d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 20V, Positive-QTOF | splash10-03di-0912000000-ab8e17fa67d2b82684d7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 40V, Positive-QTOF | splash10-03di-0910000000-e7d77a04cf617ba6e2fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 10V, Negative-QTOF | splash10-0002-0009000000-d45faf64589f2912ef2a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 20V, Negative-QTOF | splash10-006t-9428000000-2f1891fc6488ceafa8ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 40V, Negative-QTOF | splash10-00dl-9100000000-98a0e4a6e025e71ce4d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 10V, Positive-QTOF | splash10-0udi-0009000000-f21e455874bf5a280c30 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 20V, Positive-QTOF | splash10-0udi-0419000000-bb4fae8a27554596d92c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 40V, Positive-QTOF | splash10-03di-0931000000-8669bc3ee99e54887678 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 10V, Negative-QTOF | splash10-0002-0009000000-81d8519b24ded80f3292 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 20V, Negative-QTOF | splash10-0002-1019000000-0cd892df9e77d803c47f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azasetron 40V, Negative-QTOF | splash10-000t-5439000000-0583b54af7437f1ffa10 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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