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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 | 2017-03-23 05:52:41 UTC |
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Update Date | 2023-02-21 17:31:06 UTC |
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HMDB ID | HMDB0062721 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-ethylphenyl Sulfate |
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Description | 3-ethylphenyl Sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3-ethylphenyl Sulfate is an extremely strong acidic compound (based on its pKa). An aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3. |
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Structure | CCC1=CC(OS(O)(=O)=O)=CC=C1 InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11) |
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Synonyms | Value | Source |
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3-Ethylphenol sulfate | ChEBI | 3-Ethylphenol sulfuric acid | Generator | 3-Ethylphenol sulphate | Generator | 3-Ethylphenol sulphuric acid | Generator | 3-Ethylphenyl sulfuric acid | Generator | 3-Ethylphenyl sulphate | Generator | 3-Ethylphenyl sulphuric acid | Generator |
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Chemical Formula | C8H10O4S |
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Average Molecular Weight | 202.22 |
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Monoisotopic Molecular Weight | 202.029979976 |
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IUPAC Name | (3-ethylphenyl)oxidanesulfonic acid |
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Traditional Name | (3-ethylphenyl)oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC1=CC(OS(O)(=O)=O)=CC=C1 |
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InChI Identifier | InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11) |
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InChI Key | DMIBREBMNWKSQY-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
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- 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 | |
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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 | 0.84 g/l | ALOGPS | LogP | 0.09 | ALOGPS |
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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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3-ethylphenyl Sulfate,1TMS,isomer #1 | CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 1660.0 | Semi standard non polar | 33892256 | 3-ethylphenyl Sulfate,1TMS,isomer #1 | CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 1700.3 | Standard non polar | 33892256 | 3-ethylphenyl Sulfate,1TMS,isomer #1 | CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2353.5 | Standard polar | 33892256 | 3-ethylphenyl Sulfate,1TBDMS,isomer #1 | CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 1901.2 | Semi standard non polar | 33892256 | 3-ethylphenyl Sulfate,1TBDMS,isomer #1 | CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 1953.6 | Standard non polar | 33892256 | 3-ethylphenyl Sulfate,1TBDMS,isomer #1 | CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2429.8 | 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 - 3-ethylphenyl Sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00du-3910000000-3ff8a58d3272a0be8a51 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-ethylphenyl Sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-ethylphenyl 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 - 3-ethylphenyl Sulfate 10V, Positive-QTOF | splash10-0udi-0390000000-3b2133916d86eecc6da6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Positive-QTOF | splash10-05g0-1910000000-36367f3b89f663a068fd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Positive-QTOF | splash10-0udi-9100000000-6cd05dcec32c94448bdf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Negative-QTOF | splash10-0udi-0190000000-e38e9886bb6e062c75b5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Negative-QTOF | splash10-00di-0920000000-2d0c79f27b9fe61e7bc5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Negative-QTOF | splash10-00dl-9800000000-cc04abfa9a029ece6100 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Positive-QTOF | splash10-0udi-0390000000-ac7a5ea8c599d4b2eff2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Positive-QTOF | splash10-0kmi-2920000000-af0b52565af2e3d75d13 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Positive-QTOF | splash10-0ufr-9800000000-5b244d221171178bea8f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Negative-QTOF | splash10-0udi-0090000000-d879eeddb3dd2e6e7b2e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Negative-QTOF | splash10-0002-9020000000-5c1e7e714796fc05e2c4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Negative-QTOF | splash10-0002-9000000000-d6f8bfdb13e84a406158 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX 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 | FDB034851 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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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 | 86290012 |
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PDB ID | Not Available |
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ChEBI ID | 82935 |
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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 | - Suhre K, Shin SY, Petersen AK, Mohney RP, Meredith D, Wagele B, Altmaier E, Deloukas P, Erdmann J, Grundberg E, Hammond CJ, de Angelis MH, Kastenmuller G, Kottgen A, Kronenberg F, Mangino M, Meisinger C, Meitinger T, Mewes HW, Milburn MV, Prehn C, Raffler J, Ried JS, Romisch-Margl W, Samani NJ, Small KS, Wichmann HE, Zhai G, Illig T, Spector TD, Adamski J, Soranzo N, Gieger C: Human metabolic individuality in biomedical and pharmaceutical research. Nature. 2011 Aug 31;477(7362):54-60. doi: 10.1038/nature10354. [PubMed:21886157 ]
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