Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-07 18:59:18 UTC |
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Update Date | 2022-03-07 03:18:16 UTC |
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HMDB ID | HMDB0240441 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Hydroxyphenylacetic acid sulfate |
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Description | 2-Hydroxyphenylacetic acid sulfate, also known as 2-[2-(sulfooxy)phenyl]acetate, 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 2-Hydroxyphenylacetic acid sulfate. |
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Structure | OC(=O)CC1=CC=CC=C1OS(O)(=O)=O InChI=1S/C8H8O6S/c9-8(10)5-6-3-1-2-4-7(6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13) |
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Synonyms | Value | Source |
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2-Hydroxyphenylacetate sulfate | Generator | 2-Hydroxyphenylacetate sulphate | Generator | 2-Hydroxyphenylacetic acid sulfuric acid | Generator | 2-Hydroxyphenylacetic acid sulphuric acid | Generator | 2-[2-(Sulfooxy)phenyl]acetate | HMDB | 2-[2-(Sulphooxy)phenyl]acetate | HMDB | 2-[2-(Sulphooxy)phenyl]acetic acid | HMDB |
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Chemical Formula | C8H8O6S |
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Average Molecular Weight | 232.21 |
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Monoisotopic Molecular Weight | 232.004159152 |
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IUPAC Name | 2-[2-(sulfooxy)phenyl]acetic acid |
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Traditional Name | [2-(sulfooxy)phenyl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC1=CC=CC=C1OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C8H8O6S/c9-8(10)5-6-3-1-2-4-7(6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13) |
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InChI Key | SXQLBARVXZQRLB-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
- Monocyclic benzene moiety
- Sulfuric acid monoester
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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 | 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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2-Hydroxyphenylacetic acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O | 1915.9 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1CC(=O)O | 1960.6 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C | 1940.5 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2093.8 | Standard non polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2696.0 | Standard polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O | 2170.3 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1CC(=O)O | 2192.5 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2401.7 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2614.6 | Standard non polar | 33892256 | 2-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2790.4 | 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 - 2-Hydroxyphenylacetic acid 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-Hydroxyphenylacetic acid sulfate 10V, Negative-QTOF | splash10-000i-0960000000-e24ecf94c6a9dbf8f1f5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 20V, Negative-QTOF | splash10-000i-1900000000-eda492694eb0b9a36f34 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 40V, Negative-QTOF | splash10-001r-9710000000-46c4a3396a975a5f8f91 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 10V, Positive-QTOF | splash10-0159-0290000000-58618ef13268f2761be3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 20V, Positive-QTOF | splash10-0a4i-0920000000-67efecdfbf21a543d6f7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid sulfate 40V, Positive-QTOF | splash10-0a4i-2900000000-22026d2f5f945cfc9449 | 2021-09-24 | 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 |
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