Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2019-10-11 14:50:11 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240516 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Ethyl gallate 3-sulfate |
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Description | Ethyl gallate 3-sulfate belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review very few articles have been published on Ethyl gallate 3-sulfate. |
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Structure | CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1 InChI=1S/C9H10O8S/c1-2-16-9(12)5-3-6(10)8(11)7(4-5)17-18(13,14)15/h3-4,10-11H,2H2,1H3,(H,13,14,15) |
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Synonyms | Value | Source |
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Ethyl gallate 3-sulphate | Generator | Ethyl gallic acid 3-sulfuric acid | Generator | Ethyl gallic acid 3-sulphuric acid | Generator | [5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonate | HMDB | [5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulphonate | HMDB | [5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulphonic acid | HMDB | Ethyl gallate monosulfate | HMDB | Ethyl gallate monosulphate | HMDB | Ethyl gallate sulfate | HMDB | Ethyl gallate sulphate | HMDB | Ethylgallate 3-sulfate | HMDB | Ethylgallate 3-sulphate | HMDB | Ethylgallate monosulfate | HMDB | Ethylgallate monosulphate | HMDB | Ethylgallate sulfate | HMDB | Ethylgallate sulphate | HMDB | Ethyl gallate 3-sulfate | HMDB | Ethylgallic acid sulfuric acid | Generator | Ethylgallic acid sulphuric acid | Generator |
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Chemical Formula | C9H10O8S |
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Average Molecular Weight | 278.23 |
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Monoisotopic Molecular Weight | 278.009638456 |
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IUPAC Name | [5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid |
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Traditional Name | [5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1 |
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InChI Identifier | InChI=1S/C9H10O8S/c1-2-16-9(12)5-3-6(10)8(11)7(4-5)17-18(13,14)15/h3-4,10-11H,2H2,1H3,(H,13,14,15) |
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InChI Key | JRHRIYQMDUZNBA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Gallic acid and derivatives |
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Alternative Parents | |
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Substituents | - Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Phenylsulfate
- Arylsulfate
- Benzoate ester
- Phenoxy compound
- Catechol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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 | Not Available |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 166.624 | 30932474 | DeepCCS | [M-H]- | 164.266 | 30932474 | DeepCCS | [M-2H]- | 197.153 | 30932474 | DeepCCS | [M+Na]+ | 172.718 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ethyl gallate 3-sulfate,1TMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C1 | 2259.2 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C1 | 2259.2 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TMS,isomer #2 | CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1 | 2240.9 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TMS,isomer #2 | CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1 | 2240.9 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TMS,isomer #3 | CCOC(=O)C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2272.9 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TMS,isomer #3 | CCOC(=O)C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2272.9 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1 | 2262.7 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1 | 2262.7 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TMS,isomer #2 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2288.0 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TMS,isomer #2 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2288.0 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TMS,isomer #3 | CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2258.6 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TMS,isomer #3 | CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2258.6 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,3TMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2315.5 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,3TMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2491.4 | Standard non polar | 33892256 | Ethyl gallate 3-sulfate,3TMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2892.4 | Standard polar | 33892256 | Ethyl gallate 3-sulfate,1TBDMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C1 | 2519.9 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TBDMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C1 | 2519.9 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TBDMS,isomer #2 | CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1 | 2487.4 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TBDMS,isomer #2 | CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1 | 2487.4 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TBDMS,isomer #3 | CCOC(=O)C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2508.7 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,1TBDMS,isomer #3 | CCOC(=O)C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2508.7 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TBDMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1 | 2730.0 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TBDMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1 | 2730.0 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TBDMS,isomer #2 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2760.6 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TBDMS,isomer #2 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2760.6 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TBDMS,isomer #3 | CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2728.1 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,2TBDMS,isomer #3 | CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2728.1 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,3TBDMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2958.6 | Semi standard non polar | 33892256 | Ethyl gallate 3-sulfate,3TBDMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3252.2 | Standard non polar | 33892256 | Ethyl gallate 3-sulfate,3TBDMS,isomer #1 | CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3124.0 | 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 - Ethyl gallate 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl gallate 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 - Ethyl gallate 3-sulfate 10V, Positive-QTOF | splash10-004i-0090000000-a4fd718ec8a9c8f41fca | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 20V, Positive-QTOF | splash10-0ufr-0940000000-d416e7e27b0ef957c9f5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 40V, Positive-QTOF | splash10-0udi-2910000000-f80a8c2f3f8db27d25b0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 10V, Negative-QTOF | splash10-004i-0090000000-6b7a2cd5961eb6a24e97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 20V, Negative-QTOF | splash10-002b-1090000000-6239ef5f61aa6ed63823 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 40V, Negative-QTOF | splash10-0f6t-9430000000-36cc2b2f0aebde94af04 | 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, 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 | 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 |
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