Record Information |
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Version | 2.0 |
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Created at | 2022-05-11 16:26:05 UTC |
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Updated at | 2022-05-11 16:26:05 UTC |
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NP-MRD ID | NP0086614 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate |
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Description | 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate, also known as mopeg sulfate or [4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. It was first documented in 1980 (PMID: 7379456). 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 7343757). |
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Structure | COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)CO InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14) |
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Synonyms | Value | Source |
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3-Methoxy-4-hydroxyphenylethyleneglycol sulfuric acid | Generator | 3-Methoxy-4-hydroxyphenylethyleneglycol sulphate | Generator | 3-Methoxy-4-hydroxyphenylethyleneglycol sulphuric acid | Generator | (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate | HMDB | (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulphate | HMDB | (3-Methoxy-4-hydroxyphenyl)glycol O-sulfate | HMDB | (3-Methoxy-4-hydroxyphenyl)glycol O-sulphate | HMDB | (3-Methoxy-4-hydroxyphenyl)glycol sulfate ester | HMDB | (3-Methoxy-4-hydroxyphenyl)glycol sulphate ester | HMDB | 3-Methoxy-4-hydroxyphenylglycol 4-sulfate | HMDB | 3-Methoxy-4-hydroxyphenylglycol 4-sulphate | HMDB | MOPEG sulfate | HMDB | MOPEG sulphate | HMDB | [4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonate | HMDB | [4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulphonate | HMDB | [4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulphonic acid | HMDB | MOPEG sulfuric acid | HMDB | MOPEG sulphuric acid | HMDB | 1-[3-Methoxy-4-(sulfooxy)phenyl]-1,2-ethanediol | HMDB | 4-Hydroxy-3-methoxyphenylglycol sulfate | HMDB | HMPG Sulfate | HMDB | MHPG-SO4 | HMDB |
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Chemical Formula | C9H12O7S |
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Average Mass | 264.2520 Da |
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Monoisotopic Mass | 264.03037 Da |
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IUPAC Name | [4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid |
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Traditional Name | mopeg sulfate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)CO |
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InChI Identifier | InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14) |
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InChI Key | WUFPNASKMLJSND-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- 1,2-diol
- Secondary alcohol
- Ether
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aromatic alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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