Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:17:06 UTC |
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Update Date | 2023-02-21 17:30:18 UTC |
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HMDB ID | HMDB0061080 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | cevimeline cis-sulfoxide |
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Description | cevimeline cis-sulfoxide belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. cevimeline cis-sulfoxide is a very strong basic compound (based on its pKa). Cevimeline (Evoxac) is a parasympathomimetic and muscarinic agonist, with particular effect on M3 receptors. cevimeline cis-sulfoxide is a metabolite of cevimeline. It is used in the treatment of dry mouth associated with Sjögren's syndrome. |
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Structure | C[C@H]1O[C@@]2(CS1)CN1CCC2CC1 InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10+/m0/s1 |
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Synonyms | Value | Source |
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Cevimeline cis-sulphoxide | Generator |
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Chemical Formula | C10H17NOS |
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Average Molecular Weight | 199.313 |
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Monoisotopic Molecular Weight | 199.103084861 |
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IUPAC Name | (2R,5'S)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] |
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Traditional Name | (2R,5'S)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1O[C@@]2(CS1)CN1CCC2CC1 |
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InChI Identifier | InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10+/m0/s1 |
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InChI Key | WUTYZMFRCNBCHQ-WCBMZHEXSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azaspirodecane derivatives |
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Sub Class | Not Available |
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Direct Parent | Azaspirodecane derivatives |
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Alternative Parents | |
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Substituents | - Azaspirodecane
- Quinuclidine
- Piperidine
- Monothioacetal
- Oxathiolane
- Tertiary amine
- Tertiary aliphatic amine
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 - cevimeline cis-sulfoxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6s-9800000000-f9b0cb9ddc216c929dae | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - cevimeline cis-sulfoxide 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 - cevimeline cis-sulfoxide 10V, Positive-QTOF | splash10-0udi-0290000000-cde7376130ef505adcf1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 20V, Positive-QTOF | splash10-0uk9-0940000000-fe4419672cd60afb3aaa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 40V, Positive-QTOF | splash10-00di-0900000000-44107659d020619f7e6f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 10V, Negative-QTOF | splash10-006t-8900000000-75f0f8979c0f6b3075ec | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 20V, Negative-QTOF | splash10-0002-2900000000-c77cd4678e6c68c7772d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 40V, Negative-QTOF | splash10-0a4i-9000000000-4d51ec3e684b5f1fb866 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 10V, Negative-QTOF | splash10-0002-0900000000-c68541184104553670ab | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 20V, Negative-QTOF | splash10-0002-0900000000-1f35ab19be4dd41a4ab7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 40V, Negative-QTOF | splash10-05fr-4900000000-1d04e0df29d5d4923d2b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 10V, Positive-QTOF | splash10-0udi-0090000000-52c1bd0f2b61174e2b70 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 20V, Positive-QTOF | splash10-0udi-0090000000-52c1bd0f2b61174e2b70 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cevimeline cis-sulfoxide 40V, Positive-QTOF | splash10-05fr-2900000000-22c4abd86a9ca8e576e5 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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