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 13:50:18 UTC |
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Update Date | 2021-09-26 23:08:32 UTC |
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HMDB ID | HMDB0254502 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Metamizol |
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Description | metamizole, also known as sulpyrine or dolemicin, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. metamizole is an extremely weak basic (essentially neutral) compound (based on its pKa). A pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metamizol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metamizol 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 | CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20) |
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Synonyms | Value | Source |
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(Antipyrinylmethylamino)methanesulfonic acid | ChEBI | [(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonic acid | ChEBI | Metamizol | ChEBI | Metamizolum | ChEBI | N-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonic acid | ChEBI | Methamizole | Kegg | Dolemicin | Kegg | (Antipyrinylmethylamino)methanesulfonate | Generator | (Antipyrinylmethylamino)methanesulphonate | Generator | (Antipyrinylmethylamino)methanesulphonic acid | Generator | [(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonate | Generator | [(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulphonate | Generator | [(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulphonic acid | Generator | N-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonate | Generator | N-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulphonate | Generator | N-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulphonic acid | Generator | Sulpyrine | MeSH | Noramidopyrine methanesulfonate | MeSH | Biopyrin | MeSH | Novalgetol | MeSH | Optalgin | MeSH | Dipyrone | MeSH | Methampyrone | MeSH | Metamizole sodium | MeSH | Novalgin | MeSH | Narone | MeSH | Noramidopyrine methanesulfonate sodium | MeSH | Novamidazophen | MeSH | Sulpyrin | MeSH | Normelubrine | MeSH | Dipyronium | MeSH | Algopyrin | MeSH | Novaminsulfone | MeSH | Pyralgin | MeSH | Analgin | MeSH |
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Chemical Formula | C13H17N3O4S |
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Average Molecular Weight | 311.36 |
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Monoisotopic Molecular Weight | 311.093977213 |
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IUPAC Name | [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid |
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Traditional Name | metamizole |
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CAS Registry Number | Not Available |
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SMILES | CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20) |
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InChI Key | LVWZTYCIRDMTEY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Pyrazoles |
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Direct Parent | Phenylpyrazoles |
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Alternative Parents | |
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Substituents | - Phenylpyrazole
- Dialkylarylamine
- Monocyclic benzene moiety
- Pyrazolinone
- Benzenoid
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Organosulfonic acid or derivatives
- Vinylogous amide
- Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Lactam
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen 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 | |
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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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Metamizol,1TMS,isomer #1 | CC1=C(N(C)CS(=O)(=O)O[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C | 2511.2 | Semi standard non polar | 33892256 | Metamizol,1TMS,isomer #1 | CC1=C(N(C)CS(=O)(=O)O[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C | 2606.5 | Standard non polar | 33892256 | Metamizol,1TMS,isomer #1 | CC1=C(N(C)CS(=O)(=O)O[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C | 3599.1 | Standard polar | 33892256 | Metamizol,1TBDMS,isomer #1 | CC1=C(N(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C | 2753.8 | Semi standard non polar | 33892256 | Metamizol,1TBDMS,isomer #1 | CC1=C(N(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C | 2899.0 | Standard non polar | 33892256 | Metamizol,1TBDMS,isomer #1 | CC1=C(N(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C | 3558.8 | 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 - Metamizol GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-6790000000-5e2ad4e22902aef7ecfc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Metamizol 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 - Metamizol 10V, Negative-QTOF | splash10-03di-0009000000-b339baa1b70547a5a9fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Metamizol 20V, Negative-QTOF | splash10-03di-2139000000-c57009c68d162df03d38 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Metamizol 40V, Negative-QTOF | splash10-001l-9330000000-ad5a8a6ce4427cb5e846 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Metamizol 10V, Positive-QTOF | splash10-03xr-0089000000-3850df3ea112ab40ddea | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Metamizol 20V, Positive-QTOF | splash10-014i-0191000000-4dd092ec01a63dd79a07 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Metamizol 40V, Positive-QTOF | splash10-002f-9840000000-19dab0660005e3e81b6a | 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) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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