Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-06-04 20:55:07 UTC |
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Update Date | 2022-03-07 03:18:20 UTC |
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HMDB ID | HMDB0240658 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,8-Quinolinediol 8-sulfate |
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Description | 2,8-Quinolinediol 8-sulfate belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group. Based on a literature review very few articles have been published on 2,8-Quinolinediol 8-sulfate. |
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Structure | OC1=NC2=C(C=CC=C2OS(O)(=O)=O)C=C1 InChI=1S/C9H7NO5S/c11-8-5-4-6-2-1-3-7(9(6)10-8)15-16(12,13)14/h1-5H,(H,10,11)(H,12,13,14) |
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Synonyms | Value | Source |
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2,8-Quinolinediol 8-sulfuric acid | Generator | 2,8-Quinolinediol 8-sulphate | Generator | 2,8-Quinolinediol 8-sulphuric acid | Generator | (2-Hydroxyquinolin-8-yl)oxidanesulfonate | HMDB | (2-Hydroxyquinolin-8-yl)oxidanesulphonate | HMDB | (2-Hydroxyquinolin-8-yl)oxidanesulphonic acid | HMDB | 2,8-Quinolinediol monosulfate | HMDB | 2,8-Quinolinediol monosulphate | HMDB | 2,8-Quinolinediol sulfate | HMDB | 2,8-Quinolinediol sulphate | HMDB | 2,8-Quinolinediol 8-sulfate | HMDB |
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Chemical Formula | C9H7NO5S |
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Average Molecular Weight | 241.22 |
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Monoisotopic Molecular Weight | 241.004493503 |
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IUPAC Name | (2-hydroxyquinolin-8-yl)oxidanesulfonic acid |
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Traditional Name | (2-hydroxyquinolin-8-yl)oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=NC2=C(C=CC=C2OS(O)(=O)=O)C=C1 |
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InChI Identifier | InChI=1S/C9H7NO5S/c11-8-5-4-6-2-1-3-7(9(6)10-8)15-16(12,13)14/h1-5H,(H,10,11)(H,12,13,14) |
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InChI Key | ZLYUIVZAQHFCNP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Quinolones and derivatives |
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Direct Parent | Quinolones and derivatives |
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Alternative Parents | |
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Substituents | - Hydroxyquinoline
- Quinolone
- Arylsulfate
- Hydroxypyridine
- Pyridine
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Benzenoid
- Organic sulfuric acid or derivatives
- Heteroaromatic compound
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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2,8-Quinolinediol 8-sulfate,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O)C2=N1 | 2180.2 | Semi standard non polar | 33892256 | 2,8-Quinolinediol 8-sulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=C(O)N=C12 | 2284.0 | Semi standard non polar | 33892256 | 2,8-Quinolinediol 8-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C)C2=N1 | 2201.5 | Semi standard non polar | 33892256 | 2,8-Quinolinediol 8-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C)C2=N1 | 2285.0 | Standard non polar | 33892256 | 2,8-Quinolinediol 8-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C)C2=N1 | 3107.8 | Standard polar | 33892256 | 2,8-Quinolinediol 8-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O)C2=N1 | 2477.3 | Semi standard non polar | 33892256 | 2,8-Quinolinediol 8-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=C(O)N=C12 | 2562.9 | Semi standard non polar | 33892256 | 2,8-Quinolinediol 8-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=N1 | 2724.3 | Semi standard non polar | 33892256 | 2,8-Quinolinediol 8-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=N1 | 2794.8 | Standard non polar | 33892256 | 2,8-Quinolinediol 8-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=N1 | 3173.1 | 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 - 2,8-Quinolinediol 8-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 - 2,8-Quinolinediol 8-sulfate 10V, Positive-QTOF | splash10-0006-0090000000-04daef0d1452737b7384 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 20V, Positive-QTOF | splash10-03di-0900000000-59c69358f8b31bc7f05e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 40V, Positive-QTOF | splash10-001i-0900000000-91cbbb3d6371c2bb161e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 10V, Negative-QTOF | splash10-000i-0090000000-8d494c133d0d227d0b7e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 20V, Negative-QTOF | splash10-000i-0090000000-b07cfe3a6a1819d11cd1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,8-Quinolinediol 8-sulfate 40V, Negative-QTOF | splash10-015c-4910000000-991ad7b9cddfa48d5965 | 2021-09-23 | 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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