Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:34:02 UTC |
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Update Date | 2022-03-07 02:57:06 UTC |
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HMDB ID | HMDB0041648 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hydroxy-4-methoxyacetophenone 5-sulfate |
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Description | 2-Hydroxy-4-methoxyacetophenone 5-sulfate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 2-Hydroxy-4-methoxyacetophenone 5-sulfate. |
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Structure | COC1=CC(O)=C(C=C1OS(O)(=O)=O)C(C)=O InChI=1S/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14) |
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Synonyms | Value | Source |
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2-Hydroxy-4-methoxyacetophenone 5-sulfuric acid | Generator | 2-Hydroxy-4-methoxyacetophenone 5-sulphate | Generator | 2-Hydroxy-4-methoxyacetophenone 5-sulphuric acid | Generator | (5-Acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonate | HMDB | (5-Acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulphonate | HMDB | (5-Acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulphonic acid | HMDB |
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Chemical Formula | C9H10O7S |
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Average Molecular Weight | 262.237 |
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Monoisotopic Molecular Weight | 262.014723364 |
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IUPAC Name | (5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid |
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Traditional Name | (5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C(C=C1OS(O)(=O)=O)C(C)=O |
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InChI Identifier | InChI=1S/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14) |
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InChI Key | IFFSTUJRUZMSDG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Phenylsulfate
- Arylsulfate
- Methoxyphenol
- Acetophenone
- Phenoxy compound
- Methoxybenzene
- Anisole
- Aryl alkyl ketone
- Benzoyl
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Vinylogous acid
- Organic sulfuric acid or derivatives
- Ether
- Hydrocarbon derivative
- Organic oxide
- 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Hydroxy-4-methoxyacetophenone 5-sulfate,1TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O | 2183.0 | Semi standard non polar | 33892256 | 2-Hydroxy-4-methoxyacetophenone 5-sulfate,1TMS,isomer #2 | COC1=CC(O)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C | 2132.8 | Semi standard non polar | 33892256 | 2-Hydroxy-4-methoxyacetophenone 5-sulfate,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C | 2151.6 | Semi standard non polar | 33892256 | 2-Hydroxy-4-methoxyacetophenone 5-sulfate,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C | 2314.8 | Standard non polar | 33892256 | 2-Hydroxy-4-methoxyacetophenone 5-sulfate,1TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O | 2461.8 | Semi standard non polar | 33892256 | 2-Hydroxy-4-methoxyacetophenone 5-sulfate,1TBDMS,isomer #2 | COC1=CC(O)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2404.5 | Semi standard non polar | 33892256 | 2-Hydroxy-4-methoxyacetophenone 5-sulfate,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2663.1 | Semi standard non polar | 33892256 | 2-Hydroxy-4-methoxyacetophenone 5-sulfate,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2851.7 | Standard non 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 - 2-Hydroxy-4-methoxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ls-2960000000-2b7b87f3678a4f43134d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate GC-MS (1 TMS) - 70eV, Positive | splash10-01bc-5495000000-c955817762c75b7dc744 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-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 - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 10V, Positive-QTOF | splash10-03di-0090000000-21c4f800e9aeb15db43c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 20V, Positive-QTOF | splash10-02aj-1980000000-1917c9e69c3a5e7271f0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 40V, Positive-QTOF | splash10-01ba-9610000000-fc234fbe77e9f555f274 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 10V, Negative-QTOF | splash10-03di-0090000000-415b572f462327809d5b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 20V, Negative-QTOF | splash10-02ai-0930000000-d1fc8ad3c1658047c3b8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 40V, Negative-QTOF | splash10-015i-3900000000-69ec6b9925caa3a25048 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 10V, Positive-QTOF | splash10-03di-0190000000-47f1cff4ff29c9094579 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 20V, Positive-QTOF | splash10-0ue9-0910000000-12b1711388f89be013a4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 40V, Positive-QTOF | splash10-00ke-9600000000-0e8f760f0ec2aa4d634a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 10V, Negative-QTOF | splash10-03di-0090000000-958349346db71f654578 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 20V, Negative-QTOF | splash10-03dj-5090000000-9716a1613f6d673bb161 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-methoxyacetophenone 5-sulfate 40V, Negative-QTOF | splash10-0002-9200000000-813060a0086ff3869b1c | 2021-09-25 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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