Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:01:45 UTC |
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Update Date | 2021-09-26 22:54:46 UTC |
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HMDB ID | HMDB0245985 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Sulfopropyl methacrylate |
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Description | 3-Sulfopropyl methacrylate belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 3-Sulfopropyl methacrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-sulfopropyl methacrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Sulfopropyl methacrylate 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 | CC(=C)C(=O)OCCCS(O)(=O)=O InChI=1S/C7H12O5S/c1-6(2)7(8)12-4-3-5-13(9,10)11/h1,3-5H2,2H3,(H,9,10,11) |
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Synonyms | Value | Source |
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3-Sulfopropyl methacrylic acid | Generator | 3-Sulphopropyl methacrylate | Generator | 3-Sulphopropyl methacrylic acid | Generator |
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Chemical Formula | C7H12O5S |
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Average Molecular Weight | 208.23 |
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Monoisotopic Molecular Weight | 208.04054466 |
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IUPAC Name | 3-[(2-methylprop-2-enoyl)oxy]propane-1-sulfonic acid |
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Traditional Name | 3-[(2-methylprop-2-enoyl)oxy]propane-1-sulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)C(=O)OCCCS(O)(=O)=O |
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InChI Identifier | InChI=1S/C7H12O5S/c1-6(2)7(8)12-4-3-5-13(9,10)11/h1,3-5H2,2H3,(H,9,10,11) |
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InChI Key | KFNGWPXYNSJXOP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfonic acids and derivatives |
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Sub Class | Organosulfonic acids and derivatives |
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Direct Parent | Organosulfonic acids |
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Alternative Parents | |
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Substituents | - Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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3-Sulfopropyl methacrylate,1TMS,isomer #1 | C=C(C)C(=O)OCCCS(=O)(=O)O[Si](C)(C)C | 1680.2 | Semi standard non polar | 33892256 | 3-Sulfopropyl methacrylate,1TMS,isomer #1 | C=C(C)C(=O)OCCCS(=O)(=O)O[Si](C)(C)C | 1715.1 | Standard non polar | 33892256 | 3-Sulfopropyl methacrylate,1TMS,isomer #1 | C=C(C)C(=O)OCCCS(=O)(=O)O[Si](C)(C)C | 2456.8 | Standard polar | 33892256 | 3-Sulfopropyl methacrylate,1TBDMS,isomer #1 | C=C(C)C(=O)OCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C | 1902.3 | Semi standard non polar | 33892256 | 3-Sulfopropyl methacrylate,1TBDMS,isomer #1 | C=C(C)C(=O)OCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C | 1991.6 | Standard non polar | 33892256 | 3-Sulfopropyl methacrylate,1TBDMS,isomer #1 | C=C(C)C(=O)OCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2515.8 | 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 - 3-Sulfopropyl methacrylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-014l-9200000000-1382b27d34cb8e0beb85 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Sulfopropyl methacrylate 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 - 3-Sulfopropyl methacrylate 10V, Positive-QTOF | splash10-05mo-9420000000-9b9447ce7fd0526196b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Sulfopropyl methacrylate 20V, Positive-QTOF | splash10-014l-9100000000-99468e7a218b7cef9a9d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Sulfopropyl methacrylate 40V, Positive-QTOF | splash10-000x-9000000000-a62b98f0cd5f0e82a698 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Sulfopropyl methacrylate 10V, Negative-QTOF | splash10-0a4r-0960000000-707f5a601a83967c29a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Sulfopropyl methacrylate 20V, Negative-QTOF | splash10-0019-9100000000-4b3c5e26e7dd0970bf3e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Sulfopropyl methacrylate 40V, Negative-QTOF | splash10-000x-9000000000-acb91d934440a8b5a59b | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | 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, 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 | 13C NMR Spectrum (1D, 300 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, 400 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 | 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 | 1H NMR Spectrum (1D, 800 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 | 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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