Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 03:33:55 UTC |
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Update Date | 2022-09-22 18:35:11 UTC |
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HMDB ID | HMDB0041646 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Dihydroxyacetophenone 5-sulfate |
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Description | 2,4-Dihydroxyacetophenone 5-sulfate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2,4-Dihydroxyacetophenone 5-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 very few articles have been published on 2,4-Dihydroxyacetophenone 5-sulfate. |
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Structure | CC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C1 InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13) |
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Synonyms | Value | Source |
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2,4-Dihydroxyacetophenone 5-sulfuric acid | Generator | 2,4-Dihydroxyacetophenone 5-sulphate | Generator | 2,4-Dihydroxyacetophenone 5-sulphuric acid | Generator | (2-Acetyl-5-hydroxyphenyl)oxidanesulfonate | HMDB | (2-Acetyl-5-hydroxyphenyl)oxidanesulphonate | HMDB | (2-Acetyl-5-hydroxyphenyl)oxidanesulphonic acid | HMDB |
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Chemical Formula | C8H8O6S |
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Average Molecular Weight | 232.211 |
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Monoisotopic Molecular Weight | 232.004158678 |
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IUPAC Name | (2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid |
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Traditional Name | (2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C1 |
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InChI Identifier | InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13) |
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InChI Key | COXWPCPYWFBNJH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Phenylsulfate
- Arylsulfate
- Acetophenone
- Phenoxy compound
- Benzoyl
- Aryl alkyl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfuric acid monoester
- Sulfate-ester
- Organic sulfuric acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- 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 | |
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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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2,4-Dihydroxyacetophenone 5-sulfate,1TMS,isomer #1 | CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O | 2058.2 | Semi standard non polar | 33892256 | 2,4-Dihydroxyacetophenone 5-sulfate,1TMS,isomer #2 | CC(=O)C1=CC=C(O)C=C1OS(=O)(=O)O[Si](C)(C)C | 2049.4 | Semi standard non polar | 33892256 | 2,4-Dihydroxyacetophenone 5-sulfate,2TMS,isomer #1 | CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C | 2029.1 | Semi standard non polar | 33892256 | 2,4-Dihydroxyacetophenone 5-sulfate,2TMS,isomer #1 | CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C | 2165.3 | Standard non polar | 33892256 | 2,4-Dihydroxyacetophenone 5-sulfate,1TBDMS,isomer #1 | CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O | 2317.3 | Semi standard non polar | 33892256 | 2,4-Dihydroxyacetophenone 5-sulfate,1TBDMS,isomer #2 | CC(=O)C1=CC=C(O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2302.1 | Semi standard non polar | 33892256 | 2,4-Dihydroxyacetophenone 5-sulfate,2TBDMS,isomer #1 | CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2522.4 | Semi standard non polar | 33892256 | 2,4-Dihydroxyacetophenone 5-sulfate,2TBDMS,isomer #1 | CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2691.5 | Standard non 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 - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fri-1940000000-f982be53a1c8cebb4bc8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (1 TMS) - 70eV, Positive | splash10-00di-4390000000-3418ee8bbb3277fdee2c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dihydroxyacetophenone 5-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 - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Positive-QTOF | splash10-001i-0190000000-ef66a8c33d040c510b34 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Positive-QTOF | splash10-0gc9-0950000000-f858c94ef8320d4f6444 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Positive-QTOF | splash10-066r-6910000000-371194abdc241f7751cd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Negative-QTOF | splash10-001i-0190000000-7b0d6a745034e621d5df | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Negative-QTOF | splash10-0udi-0930000000-5078ba52ebd8cafbfa07 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Negative-QTOF | splash10-0pb9-1900000000-0ed05c2ebe14c6c27af8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Negative-QTOF | splash10-001i-0090000000-8d0ba5b0a2cef835e98b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Negative-QTOF | splash10-001i-0390000000-a7888761dc836d3522dd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Negative-QTOF | splash10-0l0l-7900000000-d20ddb35867c1a067ced | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 10V, Positive-QTOF | splash10-0ue9-0960000000-aa0101e600707841c1eb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 20V, Positive-QTOF | splash10-0udr-1900000000-908dc4f06e8121866a40 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxyacetophenone 5-sulfate 40V, Positive-QTOF | splash10-000l-9600000000-2ad5e8edaec69e41b9c2 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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