Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2018-03-22 20:39:13 UTC |
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Update Date | 2023-02-21 17:33:47 UTC |
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HMDB ID | HMDB0240263 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hydroquinone sulfate |
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Description | quinol sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. quinol sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on quinol sulfate. |
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Structure | OC1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) |
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Synonyms | Value | Source |
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1,4-Benzenediol, mono(hydrogen sulfate) | ChEBI | Hydroquinone mono(hydrogen sulfate) | ChEBI | Hydroquinone monosulfate | ChEBI | Hydroquinone sulfate | ChEBI | Quinol monosulfate | ChEBI | 1,4-Benzenediol, mono(hydrogen sulfuric acid) | Generator | 1,4-Benzenediol, mono(hydrogen sulphate) | Generator | 1,4-Benzenediol, mono(hydrogen sulphuric acid) | Generator | Hydroquinone mono(hydrogen sulfuric acid) | Generator | Hydroquinone mono(hydrogen sulphate) | Generator | Hydroquinone mono(hydrogen sulphuric acid) | Generator | Hydroquinone monosulfuric acid | Generator | Hydroquinone monosulphate | Generator | Hydroquinone monosulphuric acid | Generator | Hydroquinone sulfuric acid | Generator | Hydroquinone sulphate | Generator | Hydroquinone sulphuric acid | Generator | Quinol monosulfuric acid | Generator | Quinol monosulphate | Generator | Quinol monosulphuric acid | Generator | Quinol sulfuric acid | Generator | Quinol sulphate | Generator | Quinol sulphuric acid | Generator | Quinol sulfate | HMDB | p-Hydroxyphenyl sulfate | HMDB |
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Chemical Formula | C6H6O5S |
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Average Molecular Weight | 190.17 |
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Monoisotopic Molecular Weight | 189.993594467 |
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IUPAC Name | (4-hydroxyphenyl)oxidanesulfonic acid |
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Traditional Name | (4-hydroxyphenyl)oxidanesulfonic acid |
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CAS Registry Number | 17438-29-8 |
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SMILES | OC1=CC=C(OS(O)(=O)=O)C=C1 |
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InChI Identifier | InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) |
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InChI Key | FPXPQMOQWJZYBL-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
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- 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 | |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Hydroquinone sulfate,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(OS(=O)(=O)O)C=C1 | 1795.6 | Semi standard non polar | 33892256 | Hydroquinone sulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(O)C=C1 | 1833.8 | Semi standard non polar | 33892256 | Hydroquinone sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 1811.1 | Semi standard non polar | 33892256 | Hydroquinone sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 1852.7 | Standard non polar | 33892256 | Hydroquinone sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2363.6 | Standard polar | 33892256 | Hydroquinone sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(OS(=O)(=O)O)C=C1 | 2065.9 | Semi standard non polar | 33892256 | Hydroquinone sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(O)C=C1 | 2081.3 | Semi standard non polar | 33892256 | Hydroquinone sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2297.0 | Semi standard non polar | 33892256 | Hydroquinone sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2352.6 | Standard non polar | 33892256 | Hydroquinone sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2509.9 | 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 - Hydroquinone sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bt9-3900000000-34aea461492efa4a307f | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroquinone sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroquinone 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 - Hydroquinone sulfate 10V, Negative-QTOF | splash10-000i-0900000000-05ea24ffe517aaf5638a | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 20V, Negative-QTOF | splash10-0a4i-0900000000-f2ab37855731fb3a6846 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 40V, Negative-QTOF | splash10-0a4i-5900000000-95d1314d35955be62937 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 10V, Negative-QTOF | splash10-000i-0900000000-65e842416b97970070f9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 20V, Negative-QTOF | splash10-000i-0900000000-65e842416b97970070f9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 40V, Negative-QTOF | splash10-0002-9200000000-3321dc4bdc657a7d1330 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 10V, Positive-QTOF | splash10-0006-0900000000-3f657467c7f19c61f31a | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 20V, Positive-QTOF | splash10-03dl-1900000000-4cf6001d3864f8312f8a | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 40V, Positive-QTOF | splash10-004i-9200000000-675912cc7519fd7f7841 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 10V, Positive-QTOF | splash10-0006-0900000000-8f180b92f104e21bbd0a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 20V, Positive-QTOF | splash10-00dl-1900000000-d54d35a6b4720067911c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 40V, Positive-QTOF | splash10-0a4i-9800000000-2819d6034796634f6d88 | 2021-09-23 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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