Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-11-01 17:54:17 UTC |
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Update Date | 2022-03-07 03:18:20 UTC |
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HMDB ID | HMDB0240699 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methylpyrogallol sulfate 1 |
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Description | Methylpyrogallol sulfate 1 belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Methylpyrogallol sulfate 1. |
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Structure | COC1=CC=CC(O)=C1OS(O)(=O)=O InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11) |
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Synonyms | Value | Source |
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Methylpyrogallol sulfuric acid 1 | Generator | Methylpyrogallol sulphate 1 | Generator | Methylpyrogallol sulphuric acid 1 | Generator | (2-Hydroxy-6-methoxyphenyl)oxidanesulfonate | HMDB | (2-Hydroxy-6-methoxyphenyl)oxidanesulphonate | HMDB | (2-Hydroxy-6-methoxyphenyl)oxidanesulphonic acid | HMDB | 1-Methylpyrogallol 2-sulfuric acid | Generator | 1-Methylpyrogallol 2-sulphate | Generator | 1-Methylpyrogallol 2-sulphuric acid | Generator |
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Chemical Formula | C7H8O6S |
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Average Molecular Weight | 220.2 |
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Monoisotopic Molecular Weight | 220.004159152 |
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IUPAC Name | (2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid |
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Traditional Name | (2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC(O)=C1OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11) |
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InChI Key | DIWVSUYQBQOOTK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Methoxyphenol
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Not Available |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 141.255 | 30932474 | DeepCCS | [M-H]- | 137.428 | 30932474 | DeepCCS | [M-2H]- | 174.684 | 30932474 | DeepCCS | [M+Na]+ | 150.222 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methylpyrogallol sulfate 1,1TMS,isomer #1 | COC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O | 1910.0 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 1,1TMS,isomer #2 | COC1=CC=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C | 1845.7 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 1,2TMS,isomer #1 | COC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C | 1887.6 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 1,2TMS,isomer #1 | COC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C | 2021.8 | Standard non polar | 33892256 | Methylpyrogallol sulfate 1,2TMS,isomer #1 | COC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C | 2538.6 | Standard polar | 33892256 | Methylpyrogallol sulfate 1,1TBDMS,isomer #1 | COC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O | 2164.6 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 1,1TBDMS,isomer #2 | COC1=CC=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2096.6 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 1,2TBDMS,isomer #1 | COC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2375.0 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 1,2TBDMS,isomer #1 | COC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2583.6 | Standard non polar | 33892256 | Methylpyrogallol sulfate 1,2TBDMS,isomer #1 | COC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2684.5 | 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 - 1-methylpyrogallol 2-sulfate 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 - Methylpyrogallol sulfate 1 10V, Positive-QTOF | splash10-00dr-0980000000-cf94931841082dd95de3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 20V, Positive-QTOF | splash10-0019-3900000000-2158691cc7cbac10b925 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 40V, Positive-QTOF | splash10-001r-9400000000-4145d1fe5c63ec97056f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 10V, Negative-QTOF | splash10-014i-0090000000-1f461dd14050b497de35 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 20V, Negative-QTOF | splash10-014i-4290000000-7cf69570be25cd23714d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 1 40V, Negative-QTOF | splash10-0002-9000000000-f062073eab7ca4c5a17e | 2021-09-25 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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