Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:00:49 UTC |
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Update Date | 2020-02-26 21:39:20 UTC |
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HMDB ID | HMDB0014009 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lansoprazole sulfone |
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Description | Lansoprazole sulfone is only found in individuals that have used or taken Lansoprazole. Lansoprazole sulfone is a metabolite of Lansoprazole. Lansoprazole sulfone belongs to the family of Sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety. |
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Structure | CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1 InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) |
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Synonyms | Value | Source |
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Lansoprazole sulphone | Generator | 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulphonyl}-1H-1,3-benzodiazole | HMDB | Lansoprazole sulfone | MeSH |
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Chemical Formula | C16H14F3N3O3S |
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Average Molecular Weight | 385.361 |
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Monoisotopic Molecular Weight | 385.070796634 |
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IUPAC Name | 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole |
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Traditional Name | 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1 |
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InChI Identifier | InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) |
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InChI Key | TVMJMCGRSSSSDJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzimidazoles |
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Sub Class | Sulfinylbenzimidazoles |
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Direct Parent | Sulfinylbenzimidazoles |
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Alternative Parents | |
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Substituents | - Sulfinylbenzimidazole
- Alkyl aryl ether
- Methylpyridine
- Pyridine
- Benzenoid
- Azole
- Imidazole
- Sulfone
- Sulfonyl
- Heteroaromatic compound
- Ether
- Azacycle
- Alkyl halide
- Organopnictogen compound
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Alkyl fluoride
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Lansoprazole sulfone,1TMS,isomer #1 | CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1[Si](C)(C)C | 2685.3 | Semi standard non polar | 33892256 | Lansoprazole sulfone,1TMS,isomer #1 | CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1[Si](C)(C)C | 2818.9 | Standard non polar | 33892256 | Lansoprazole sulfone,1TMS,isomer #1 | CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1[Si](C)(C)C | 3280.9 | Standard polar | 33892256 | Lansoprazole sulfone,1TBDMS,isomer #1 | CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 2842.1 | Semi standard non polar | 33892256 | Lansoprazole sulfone,1TBDMS,isomer #1 | CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 3066.1 | Standard non polar | 33892256 | Lansoprazole sulfone,1TBDMS,isomer #1 | CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 3301.1 | Standard polar | 33892256 |
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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 - Lansoprazole sulfone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-6961000000-6f26fcbc8a983e769ed6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lansoprazole sulfone 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 - Lansoprazole sulfone 10V, Positive-QTOF | splash10-00kr-0098000000-4826cc3ee4298941b0af | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 20V, Positive-QTOF | splash10-0udi-0390000000-61137cc8b9b3bc5f16d2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 40V, Positive-QTOF | splash10-0a4i-5910000000-16ad7cc4ae8f41221ee8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 10V, Negative-QTOF | splash10-001i-0918000000-6b868506d317335637d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 20V, Negative-QTOF | splash10-001i-1920000000-88bca5ffbb0681578ebb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 40V, Negative-QTOF | splash10-03e9-9600000000-4ed8dfb3f317d90eef61 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 10V, Positive-QTOF | splash10-000i-0009000000-aa73f76e04f9ed695b8c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 20V, Positive-QTOF | splash10-0uy0-0296000000-33c73a82746dd576f027 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 40V, Positive-QTOF | splash10-05nr-1910000000-32dbbf8fb87b83567e7a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 10V, Negative-QTOF | splash10-001i-0009000000-1f32d1ba8dc12d68beb6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 20V, Negative-QTOF | splash10-0kur-0649000000-e362c263da587f22011d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansoprazole sulfone 40V, Negative-QTOF | splash10-014i-1960000000-64a441378927b7e3e42c | 2021-09-23 | Wishart Lab | View Spectrum |
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