Record Information |
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Version | 1.0 |
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Creation date | 2015-12-17 22:30:46 UTC |
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Update date | 2018-01-25 19:56:14 UTC |
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Primary ID | FDB031313 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-hydroxybenzoic acid 4-O-sulphate |
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Description | 4-hydroxybenzoic acid 4-o-sulphate, also known as 4-sulfooxybenzoic acid, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 4-hydroxybenzoic acid 4-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-hydroxybenzoic acid 4-o-sulphate can be found primarily in urine. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | 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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Predicted Properties | |
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Chemical Formula | C7H6O6S |
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IUPAC name | 4-(sulfooxy)benzoic acid |
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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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Isomeric SMILES | OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 |
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Average Molecular Weight | 218.184 |
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Monoisotopic Molecular Weight | 217.988508614 |
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Classification |
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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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Disposition | Biological location: Source: |
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Foods | Cocoa and cocoa products Grains: Nuts and legumes: Fruits and vegetables: Fats and oils: Beverages: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 4-hydroxybenzoic acid 4-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00y0-3930000000-4cafa70d8f92aa8d2e7b | Spectrum | Predicted GC-MS | 4-hydroxybenzoic acid 4-O-sulphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fk9-8490000000-00dca0f4a33122436c6d | Spectrum | Predicted GC-MS | 4-hydroxybenzoic acid 4-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-hydroxybenzoic acid 4-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-014r-1890000000-21971529a937750ab646 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-0006-9200000000-4c031637db4f8f5af9d9 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-0290000000-22f965679e6ee4eec6fc | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-0960000000-ba412848c4ed4bb4f103 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9100000000-90b89c265513a3aba1fd | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0490000000-72571253054ef2548070 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00rl-3920000000-6fd9b49382c4a983a7f2 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9600000000-4d293a0ed6674e1822d9 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-425b35e8af5f26b0cda9 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-0390000000-a7c5464a902a4f729940 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-7900000000-acb31aa2cbcfb141cf2c | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-ff32c1b87d0a3d4d9ee2 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0910000000-1005ff47ab97345013f7 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fdn-9400000000-17bc7a2fad3ce3238d66 | 2021-10-12 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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