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 22:49:18 UTC |
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Update Date | 2021-09-26 23:17:42 UTC |
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HMDB ID | HMDB0259872 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Vonoprazan |
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Description | Vonoprazan belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Vonoprazan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vonoprazan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vonoprazan 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 | CNCC1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1 InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 |
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Synonyms | Value | Source |
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1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine | MeSH | TAK 438 | MeSH | TAK-438 | MeSH |
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Chemical Formula | C17H16FN3O2S |
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Average Molecular Weight | 345.39 |
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Monoisotopic Molecular Weight | 345.094726104 |
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IUPAC Name | {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine |
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Traditional Name | {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)pyrrol-3-yl]methyl}(methyl)amine |
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CAS Registry Number | Not Available |
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SMILES | CNCC1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1 |
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InChI Identifier | InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 |
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InChI Key | BFDBKMOZYNOTPK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrroles |
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Sub Class | Substituted pyrroles |
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Direct Parent | Phenylpyrroles |
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Alternative Parents | |
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Substituents | - 2-phenylpyrrole
- Pyridine-3-sulfonamide
- Fluorobenzene
- Halobenzene
- Aralkylamine
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Pyridine
- Benzenoid
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Sulfonyl
- Organosulfonic acid or derivatives
- Secondary amine
- Azacycle
- Secondary aliphatic amine
- Hydrocarbon derivative
- Organofluoride
- Organohalogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organosulfur compound
- Organic oxide
- Amine
- 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 | 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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Vonoprazan,1TMS,isomer #1 | CN(CC1=CN(S(=O)(=O)C2=CC=CN=C2)C(C2=CC=CC=C2F)=C1)[Si](C)(C)C | 2894.8 | Semi standard non polar | 33892256 | Vonoprazan,1TMS,isomer #1 | CN(CC1=CN(S(=O)(=O)C2=CC=CN=C2)C(C2=CC=CC=C2F)=C1)[Si](C)(C)C | 2745.8 | Standard non polar | 33892256 | Vonoprazan,1TMS,isomer #1 | CN(CC1=CN(S(=O)(=O)C2=CC=CN=C2)C(C2=CC=CC=C2F)=C1)[Si](C)(C)C | 3563.7 | Standard polar | 33892256 | Vonoprazan,1TBDMS,isomer #1 | CN(CC1=CN(S(=O)(=O)C2=CC=CN=C2)C(C2=CC=CC=C2F)=C1)[Si](C)(C)C(C)(C)C | 3136.9 | Semi standard non polar | 33892256 | Vonoprazan,1TBDMS,isomer #1 | CN(CC1=CN(S(=O)(=O)C2=CC=CN=C2)C(C2=CC=CC=C2F)=C1)[Si](C)(C)C(C)(C)C | 2946.8 | Standard non polar | 33892256 | Vonoprazan,1TBDMS,isomer #1 | CN(CC1=CN(S(=O)(=O)C2=CC=CN=C2)C(C2=CC=CC=C2F)=C1)[Si](C)(C)C(C)(C)C | 3646.8 | 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 - Vonoprazan GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-4935000000-d3bc83f50b63002651a0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Vonoprazan 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 - Vonoprazan 10V, Positive-QTOF | splash10-0002-0009000000-ff2483eab68206437778 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vonoprazan 20V, Positive-QTOF | splash10-00kb-1159000000-191b06bed9116b7baead | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vonoprazan 40V, Positive-QTOF | splash10-0h9u-4920000000-53a3be224766fcec42e9 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vonoprazan 10V, Negative-QTOF | splash10-0006-0009000000-ce0c31ac139a21dce87b | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vonoprazan 20V, Negative-QTOF | splash10-0006-3319000000-1cbf426b59b5ff1321ca | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vonoprazan 40V, Negative-QTOF | splash10-01ox-9610000000-856eb51b480ede82fbeb | 2017-07-26 | Wishart Lab | View Spectrum |
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