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 15:31:09 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240530 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hydroxytyrosol 3'-sulfate |
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Description | Hydroxytyrosol 3'-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 3'-sulfate. |
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Structure | OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(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 3'-sulfuric acid | Generator | Hydroxytyrosol 3'-sulphate | Generator | Hydroxytyrosol 3'-sulphuric acid | Generator |
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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-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid |
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Traditional Name | [2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) |
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InChI Key | BZTHVCCNFBAISK-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
- Tyrosol
- Phenoxy compound
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Benzenoid
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Alcohol
- Organooxygen 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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Hydroxytyrosol 3'-sulfate,1TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(O)C(OS(=O)(=O)O)=C1 | 2111.6 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCO)C=C1OS(=O)(=O)O | 2123.0 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC(CCO)=CC=C1O | 2099.9 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,2TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1 | 2125.0 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,2TMS,isomer #2 | C[Si](C)(C)OCCC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2078.8 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(CCO)C=C1OS(=O)(=O)O[Si](C)(C)C | 2103.9 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2115.7 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2314.9 | Standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,3TMS,isomer #1 | C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2614.9 | Standard polar | 33892256 | Hydroxytyrosol 3'-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(OS(=O)(=O)O)=C1 | 2365.3 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1OS(=O)(=O)O | 2383.6 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCO)=CC=C1O | 2336.6 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1 | 2621.7 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2570.1 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCO)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2595.0 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2816.7 | Semi standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3091.2 | Standard non polar | 33892256 | Hydroxytyrosol 3'-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2834.5 | 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 3'-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 3'-sulfate 10V, Positive-QTOF | splash10-000i-0960000000-445e4057815d40413542 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 20V, Positive-QTOF | splash10-000i-1910000000-86b2205f397d2d9f2928 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 40V, Positive-QTOF | splash10-0a4i-5900000000-718efb9dbf3ede436138 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 10V, Negative-QTOF | splash10-001i-0090000000-eca90ea63f53424bf973 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 20V, Negative-QTOF | splash10-014j-5090000000-85ca9c06c595032f8b31 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosol 3'-sulfate 40V, Negative-QTOF | splash10-00kb-9300000000-e09da2a8c1d1fc31edd2 | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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