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Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2019-07-16 16:57:55 UTC |
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Update Date | 2022-03-07 03:18:16 UTC |
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HMDB ID | HMDB0240374 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Benzoic acid sulfate |
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Description | Benzoic acid sulfate, also known as benzoate sulfate or sulfophenylcarboxylate, belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review very few articles have been published on Benzoic acid sulfate. |
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Structure | OS(=O)(=O)OC(=O)C1=CC=CC=C1 InChI=1S/C7H6O5S/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H,9,10,11) |
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Synonyms | Value | Source |
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Benzoate sulfate | Generator | Benzoate sulphate | Generator | Benzoic acid sulfuric acid | Generator | Benzoic acid sulphuric acid | Generator | Sulfophenylcarboxylate | HMDB | Sulphophenylcarboxylate | HMDB | Sulphophenylcarboxylic acid | HMDB | Benzoic acid-O-sulfate | HMDB | Benzoyl sulfate | HMDB | Benzoic acid sulphate | HMDB | Benzoic acid-O-sulphate | HMDB | Benzoyl sulphate | HMDB | Benzoic acid-4-sulfate | HMDB | Benzoic acid sulfate | HMDB |
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Chemical Formula | C7H6O5S |
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Average Molecular Weight | 202.18 |
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Monoisotopic Molecular Weight | 201.993594467 |
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IUPAC Name | (benzoyloxy)sulfonic acid |
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Traditional Name | benzoyloxysulfonic acid |
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CAS Registry Number | 72021-45-5 |
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SMILES | OS(=O)(=O)OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C7H6O5S/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H,9,10,11) |
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InChI Key | HGKLFYLYWZXWPO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - Benzoic acid or derivatives
- Benzoyl
- Sulfuric acid ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Carboxylic acid derivative
- 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 | Not Available |
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Ontology |
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Not Available | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 136.658 | 30932474 | DeepCCS | [M-H]- | 134.262 | 30932474 | DeepCCS | [M-2H]- | 168.791 | 30932474 | DeepCCS | [M+Na]+ | 143.345 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Benzoic acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CC=CC=C1 | 1703.2 | Semi standard non polar | 33892256 | Benzoic acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CC=CC=C1 | 1833.6 | Standard non polar | 33892256 | Benzoic acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CC=CC=C1 | 2521.3 | Standard polar | 33892256 | Benzoic acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CC=CC=C1 | 1931.3 | Semi standard non polar | 33892256 | Benzoic acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CC=CC=C1 | 2116.1 | Standard non polar | 33892256 | Benzoic acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CC=CC=C1 | 2577.2 | Standard polar | 33892256 |
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Spectra |
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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 - Benzoic 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 - Benzoic acid sulfate 10V, Negative-QTOF | splash10-0udi-0090000000-78f8829e517b62185171 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoic acid sulfate 20V, Negative-QTOF | splash10-0002-9020000000-78a377d7439fa856571a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoic acid sulfate 40V, Negative-QTOF | splash10-004i-9000000000-fc58e0949de9ca4842ff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoic acid sulfate 10V, Positive-QTOF | splash10-0pb9-0960000000-55b9a22063af3f27d4a7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoic acid sulfate 20V, Positive-QTOF | splash10-0a4i-3900000000-154c39873e7b5259d802 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoic acid sulfate 40V, Positive-QTOF | splash10-004i-9300000000-a7c7524b8d02be8bfa76 | 2021-09-25 | 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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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 15650432 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 13048093 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Ounnas F, Prive F, Salen P, Gaci N, Tottey W, Calani L, Bresciani L, Lopez-Gutierrez N, Hazane-Puch F, Laporte F, Brugere JF, Del Rio D, Demeilliers C, de Lorgeril M: Whole Rye Consumption Improves Blood and Liver n-3 Fatty Acid Profile and Gut Microbiota Composition in Rats. PLoS One. 2016 Feb 10;11(2):e0148118. doi: 10.1371/journal.pone.0148118. eCollection 2016. [PubMed:26862900 ]
- Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]
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