Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-11 15:36:07 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240532 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hydroxytyrosol 4'-sulfate |
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Description | Hydroxytyrosol 4'-sulfate 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 Hydroxytyrosol 4'-sulfate. |
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Structure | OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) |
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Synonyms | Value | Source |
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Hydroxytyrosol 4'-sulfuric acid | Generator | Hydroxytyrosol 4'-sulphate | Generator | Hydroxytyrosol 4'-sulphuric acid | Generator | Hydroxy tyrosol 4-sulfuric acid | HMDB | Hydroxy tyrosol 4-sulphate | HMDB | Hydroxy tyrosol 4-sulphuric acid | HMDB |
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Chemical Formula | C8H10O6S |
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Average Molecular Weight | 234.22 |
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Monoisotopic Molecular Weight | 234.019809216 |
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IUPAC Name | [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid |
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Traditional Name | [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1 |
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InChI Identifier | InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) |
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InChI Key | VNPXBLBTQUFCHO-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
- Tyrosol derivative
- Phenoxy compound
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Sulfuric acid ester
- Monocyclic benzene moiety
- Sulfate-ester
- Sulfuric acid monoester
- Primary alcohol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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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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Hydroxytyrosol 4'-sulfate,1TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C(O)=C1 | 2097.8 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(CCO)=CC=C1OS(=O)(=O)O | 2123.1 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCO)C=C1O | 2097.0 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,2TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1 | 2129.5 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,2TMS,isomer #2 | C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1 | 2078.5 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(CCO)=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2103.4 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2116.7 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2312.3 | Standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2610.7 | Standard polar | 33892256 | Hydroxytyrosol 4'-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C(O)=C1 | 2355.1 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(CCO)=CC=C1OS(=O)(=O)O | 2375.8 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCO)C=C1O | 2335.1 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1 | 2619.6 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1 | 2567.6 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(CCO)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2589.9 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2813.2 | Semi standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 3087.5 | Standard non polar | 33892256 | Hydroxytyrosol 4'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2832.9 | 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 - Hydroxytyrosol 4'-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxytyrosol 4'-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 - Hydroxytyrosol 4'-sulfate 10V, Positive-QTOF | splash10-000i-0790000000-cf1ec11801544a4c40d6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 20V, Positive-QTOF | splash10-000i-0910000000-0718bd3eeac98bc93c6a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 40V, Positive-QTOF | splash10-0a4i-2900000000-1ce82cd126dfbc2d4a80 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 10V, Negative-QTOF | splash10-001i-0090000000-eca90ea63f53424bf973 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 20V, Negative-QTOF | splash10-014j-5090000000-d5ec70ec27442f7398f4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-sulfate 40V, Negative-QTOF | splash10-0002-9000000000-ad289c211affd071653a | 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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