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 21:17:39 UTC |
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Update Date | 2020-11-09 23:21:31 UTC |
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HMDB ID | HMDB0059982 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-hydroxybenzoic acid-4-O-sulphate |
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Description | 4-hydroxybenzoic acid-4-O-sulphate is a conjugate of 4-hydroxybenzoic acid and sulphate. 4-phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the γ-globin gene and affects hPPARγ activation. (CHEBI:41500) |
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Structure | OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) |
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Synonyms | Value | Source |
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4-Hydroxybenzoate-4-O-sulfate | Generator | 4-Hydroxybenzoate-4-O-sulphate | Generator | 4-Hydroxybenzoic acid-4-O-sulfuric acid | Generator | 4-Hydroxybenzoic acid-4-O-sulphuric acid | Generator | 4-(Sulfooxy)benzoate | Generator | 4-(Sulphooxy)benzoate | Generator | 4-(Sulphooxy)benzoic acid | Generator | 4-Hydroxybenzoate 4-O-sulfate | Generator | 4-Hydroxybenzoate 4-O-sulphate | Generator | 4-Hydroxybenzoic acid 4-O-sulfuric acid | Generator | 4-Hydroxybenzoic acid 4-O-sulphuric acid | Generator |
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Chemical Formula | C7H6O6S |
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Average Molecular Weight | 218.184 |
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Monoisotopic Molecular Weight | 217.988508614 |
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IUPAC Name | 4-(sulfooxy)benzoic acid |
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Traditional Name | 4-(sulfooxy)benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 |
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InChI Identifier | InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) |
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InChI Key | RJTYSXVYCZAUHE-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
- Benzoic acid or derivatives
- Benzoic acid
- Phenoxy compound
- Benzoyl
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Benzenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- 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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4-hydroxybenzoic acid-4-O-sulphate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C=C1 | 1946.6 | Semi standard non polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(=O)O)C=C1 | 2064.1 | Semi standard non polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 1971.3 | Semi standard non polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2070.6 | Standard non polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2651.1 | Standard polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C=C1 | 2242.9 | Semi standard non polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(=O)O)C=C1 | 2332.2 | Semi standard non polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2509.4 | Semi standard non polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2563.5 | Standard non polar | 33892256 | 4-hydroxybenzoic acid-4-O-sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2780.7 | 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 - 4-hydroxybenzoic acid-4-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00y0-3930000000-4cafa70d8f92aa8d2e7b | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate GC-MS (1 TMS) - 70eV, Positive | splash10-0fk9-8490000000-00dca0f4a33122436c6d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxybenzoic acid-4-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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Negative-QTOF | splash10-014r-1890000000-21971529a937750ab646 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 30V, Negative-QTOF | splash10-0006-9200000000-4c031637db4f8f5af9d9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Positive-QTOF | splash10-0uxr-0290000000-22f965679e6ee4eec6fc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 20V, Positive-QTOF | splash10-0fk9-0960000000-ba412848c4ed4bb4f103 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 40V, Positive-QTOF | splash10-03di-9100000000-90b89c265513a3aba1fd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Negative-QTOF | splash10-014i-0490000000-72571253054ef2548070 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 20V, Negative-QTOF | splash10-00rl-3920000000-6fd9b49382c4a983a7f2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 40V, Negative-QTOF | splash10-0006-9600000000-4d293a0ed6674e1822d9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Positive-QTOF | splash10-014i-0090000000-425b35e8af5f26b0cda9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 20V, Positive-QTOF | splash10-0uxr-0390000000-a7c5464a902a4f729940 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 40V, Positive-QTOF | splash10-0a4i-7900000000-acb31aa2cbcfb141cf2c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Negative-QTOF | splash10-00di-0900000000-ff32c1b87d0a3d4d9ee2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 20V, Negative-QTOF | splash10-00di-0910000000-1005ff47ab97345013f7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 40V, Negative-QTOF | splash10-0fdn-9400000000-17bc7a2fad3ce3238d66 | 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 |
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