Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-10-09 16:34:23 UTC |
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Update Date | 2022-09-22 17:44:14 UTC |
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HMDB ID | HMDB0170765 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Allylphenol sulfate |
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Description | chavicol hydrogen sulfate, also known as 4-allylphenol sulfate or 4-allylphenol sulphuric acid, 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 chavicol hydrogen sulfate. |
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Structure | OS(=O)(=O)OC1=CC=C(CC=C)C=C1 InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12) |
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Synonyms | Value | Source |
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4-Allylphenol sulfate | ChEBI | 4-Allylphenyl hydrogen sulfate | ChEBI | Chavicol sulfate | ChEBI | p-Allylphenyl hydrogen sulfate | ChEBI | p-Allylphenyl sulfate | ChEBI | 4-Allylphenol sulfuric acid | Generator | 4-Allylphenol sulphate | Generator | 4-Allylphenol sulphuric acid | Generator | 4-Allylphenyl hydrogen sulfuric acid | Generator | 4-Allylphenyl hydrogen sulphate | Generator | 4-Allylphenyl hydrogen sulphuric acid | Generator | Chavicol sulfuric acid | Generator | Chavicol sulphate | Generator | Chavicol sulphuric acid | Generator | p-Allylphenyl hydrogen sulfuric acid | Generator | p-Allylphenyl hydrogen sulphate | Generator | p-Allylphenyl hydrogen sulphuric acid | Generator | p-Allylphenyl sulfuric acid | Generator | p-Allylphenyl sulphate | Generator | p-Allylphenyl sulphuric acid | Generator | Chavicol hydrogen sulfuric acid | Generator | Chavicol hydrogen sulphate | Generator | Chavicol hydrogen sulphuric acid | Generator | 4-Allylphenolsulfate | HMDB | 4-Allylphenolsulphate | HMDB |
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Chemical Formula | C9H10O4S |
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Average Molecular Weight | 214.24 |
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Monoisotopic Molecular Weight | 214.029979976 |
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IUPAC Name | [4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid |
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Traditional Name | [4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid |
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CAS Registry Number | 1823179-01-6 |
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SMILES | OS(=O)(=O)OC1=CC=C(CC=C)C=C1 |
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InChI Identifier | InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12) |
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InChI Key | KFDHKOFCRYUXLA-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 | 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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4-Allylphenol sulfate,1TMS,isomer #1 | C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 1758.3 | Semi standard non polar | 33892256 | 4-Allylphenol sulfate,1TMS,isomer #1 | C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 1765.7 | Standard non polar | 33892256 | 4-Allylphenol sulfate,1TMS,isomer #1 | C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2508.6 | Standard polar | 33892256 | 4-Allylphenol sulfate,1TBDMS,isomer #1 | C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2013.8 | Semi standard non polar | 33892256 | 4-Allylphenol sulfate,1TBDMS,isomer #1 | C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2016.4 | Standard non polar | 33892256 | 4-Allylphenol sulfate,1TBDMS,isomer #1 | C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2587.7 | 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 - 4-Allylphenol sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-2900000000-129b8416aca9f5d16c6a | 2018-04-09 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Allylphenol sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Allylphenol 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 - 4-Allylphenol sulfate 10V, Positive-QTOF | splash10-014i-0490000000-f17fa2140439c2dbe68d | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 20V, Positive-QTOF | splash10-014s-1910000000-af03a1a539388ea031e8 | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 40V, Positive-QTOF | splash10-0j4u-9400000000-22770cf4e3fc5731637c | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 10V, Negative-QTOF | splash10-03di-0190000000-b234ed69ba248360dcb0 | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 20V, Negative-QTOF | splash10-001i-0920000000-b15f6c5a847cfc9dba05 | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 40V, Negative-QTOF | splash10-001i-3900000000-0110df733c9fbd963e09 | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 10V, Positive-QTOF | splash10-014i-0190000000-6b726a3d279b0b1c58b3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 20V, Positive-QTOF | splash10-014i-6910000000-1773afcc627c54a527dd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 40V, Positive-QTOF | splash10-016r-9300000000-446a31780b3861cb95c2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 10V, Negative-QTOF | splash10-03di-0090000000-89e8ea66f7a2531ed081 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 20V, Negative-QTOF | splash10-03di-3090000000-e43cb2a90ce51c97c219 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 40V, Negative-QTOF | splash10-00ls-9000000000-f25eddd5f8e4562b37bf | 2021-09-24 | 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, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum |
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