Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-04-09 21:19:51 UTC |
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Update Date | 2023-02-21 17:29:40 UTC |
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HMDB ID | HMDB0060016 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pyrogallol-1-O-sulphate |
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Description | Pyrogallol-1-O-sulphate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Pyrogallol-1-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Pyrogallol-1-O-sulphate is a conjugate of Pyrogallol and sulphate. Pyrogallol sulfate in the urine is a biomarker for the consumption of legumes. Pyrogallol or benzene-1,2,3-triol is a benzenetriol. The aquatic plant Myriophyllum spicatum produces pyrogallic acid. |
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Structure | OC1=C(O)C(OS(O)(=O)=O)=CC=C1 InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) |
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Synonyms | Value | Source |
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Pyrogallol-1-O-sulfate | Generator | Pyrogallol-1-O-sulfuric acid | Generator | Pyrogallol-1-O-sulphuric acid | Generator | (2,3-Dihydroxyphenyl)oxidanesulfonate | Generator | (2,3-Dihydroxyphenyl)oxidanesulphonate | Generator | (2,3-Dihydroxyphenyl)oxidanesulphonic acid | Generator |
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Chemical Formula | C6H6O6S |
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Average Molecular Weight | 206.173 |
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Monoisotopic Molecular Weight | 205.988508614 |
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IUPAC Name | (2,3-dihydroxyphenyl)oxidanesulfonic acid |
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Traditional Name | (2,3-dihydroxyphenyl)oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(O)C(OS(O)(=O)=O)=CC=C1 |
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InChI Identifier | InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) |
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InChI Key | NGVLEQPKHLWZLN-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
- Phenoxy compound
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Benzenoid
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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 | |
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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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Pyrogallol-1-O-sulphate,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1O | 1899.5 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,1TMS,isomer #2 | C[Si](C)(C)OC1=C(O)C=CC=C1OS(=O)(=O)O | 1883.0 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1O | 1899.1 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C | 1939.4 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O | 1906.9 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,2TMS,isomer #3 | C[Si](C)(C)OC1=C(O)C=CC=C1OS(=O)(=O)O[Si](C)(C)C | 1863.3 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C | 1952.2 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C | 2069.5 | Standard non polar | 33892256 | Pyrogallol-1-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C | 2362.0 | Standard polar | 33892256 | Pyrogallol-1-O-sulphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1O | 2167.5 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1OS(=O)(=O)O | 2154.2 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1O | 2161.3 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C | 2434.0 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O | 2397.7 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2384.6 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 2629.5 | Semi standard non polar | 33892256 | Pyrogallol-1-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 2841.5 | Standard non polar | 33892256 | Pyrogallol-1-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 2633.7 | 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 - Pyrogallol-1-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0570-7920000000-a7ccc06d113eb4fd3337 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pyrogallol-1-O-sulphate GC-MS (2 TMS) - 70eV, Positive | splash10-00g1-6392000000-d6be44d97643a59189d2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pyrogallol-1-O-sulphate 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 - Pyrogallol-1-O-sulphate 10V, Positive-QTOF | splash10-0a4i-0390000000-af17223abf956fbc0381 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 20V, Positive-QTOF | splash10-0570-1910000000-0c71c445bdda888892f7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 40V, Positive-QTOF | splash10-0gbj-9100000000-40a7eee22fd280644da1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 10V, Negative-QTOF | splash10-0udi-0090000000-d046451f755082a02052 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 20V, Negative-QTOF | splash10-004i-2930000000-9e40b0c6715f7610c831 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 40V, Negative-QTOF | splash10-0059-9700000000-79ddb37c1a0c68d31b34 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 10V, Positive-QTOF | splash10-0a6r-0950000000-f757b8c726cbc827f28a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 20V, Positive-QTOF | splash10-0a4i-1900000000-acfb7fb0823f45fad68d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 40V, Positive-QTOF | splash10-0zgi-9200000000-dc8378c3309434371465 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 10V, Negative-QTOF | splash10-0udi-0090000000-b346cb631d4a34e2848b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 20V, Negative-QTOF | splash10-0f7k-9040000000-b1e3325828761570b2bc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 40V, Negative-QTOF | splash10-0002-9100000000-89d6b04da68ddd41b8d4 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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