Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:15:59 UTC |
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Update Date | 2023-02-21 17:23:22 UTC |
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HMDB ID | HMDB0033528 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,6-Dihydroxy-2-quinolinecarboxylic acid |
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Description | 4,6-Dihydroxy-2-quinolinecarboxylic acid belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. 4,6-Dihydroxy-2-quinolinecarboxylic acid has been detected, but not quantified in, fats and oils. This could make 4,6-dihydroxy-2-quinolinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4,6-Dihydroxy-2-quinolinecarboxylic acid. |
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Structure | OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1 InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15) |
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Synonyms | Value | Source |
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4,6-Dihydroxy-2-quinolinecarboxylate | Generator | 1,4-dihydro-6-Hydroxy-4-oxo-2-quinolinecarboxylic acid, 9ci | HMDB | 6-Hydroxykynurenic acid | HMDB | 6-Hydroxykynurenate | Generator |
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Chemical Formula | C10H7NO4 |
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Average Molecular Weight | 205.1669 |
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Monoisotopic Molecular Weight | 205.037507717 |
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IUPAC Name | 6-hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid |
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Traditional Name | 6-hydroxykynurenic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1 |
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InChI Identifier | InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15) |
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InChI Key | CQUUHDQRJWXDPY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. |
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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 | Quinoline carboxylic acids |
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Direct Parent | Quinoline carboxylic acids |
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Alternative Parents | |
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Substituents | - Quinoline-2-carboxylic acid
- Dihydroquinolone
- Hydroxyquinoline
- Dihydroquinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 287 °C | 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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4,6-Dihydroxy-2-quinolinecarboxylic acid,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O)=CC=C2[NH]1 | 2278.4 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2[NH]C(C(=O)O)=CC(=O)C2=C1 | 2282.5 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,1TMS,isomer #3 | C[Si](C)(C)N1C(C(=O)O)=CC(=O)C2=CC(O)=CC=C21 | 2283.1 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C)=CC=C2[NH]1 | 2303.3 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1[Si](C)(C)C | 2293.4 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)C=C(C(=O)O)N2[Si](C)(C)C | 2347.5 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C | 2348.0 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C | 2439.3 | Standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O)=CC=C2[NH]1 | 2523.4 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C(C(=O)O)=CC(=O)C2=C1 | 2549.5 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(C(=O)O)=CC(=O)C2=CC(O)=CC=C21 | 2523.2 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2[NH]1 | 2820.4 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1[Si](C)(C)C(C)(C)C | 2744.4 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)C=C(C(=O)O)N2[Si](C)(C)C(C)(C)C | 2839.0 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C | 3006.7 | Semi standard non polar | 33892256 | 4,6-Dihydroxy-2-quinolinecarboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C | 3066.9 | 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 - 4,6-Dihydroxy-2-quinolinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-08i0-0910000000-d884a54c845a02e6c0b0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid GC-MS (2 TMS) - 70eV, Positive | splash10-0259-4092000000-b7ba882d7d781a36e4c6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 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 - 4,6-Dihydroxy-2-quinolinecarboxylic acid 10V, Positive-QTOF | splash10-0a4i-0590000000-1b3db11309d25e1a379b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 20V, Positive-QTOF | splash10-03di-0920000000-28220437184664f79fff | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 40V, Positive-QTOF | splash10-03di-0900000000-4cc80cfcfc1effe15c91 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 10V, Negative-QTOF | splash10-0udi-0390000000-fc99faf0ea2b2b20d575 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 20V, Negative-QTOF | splash10-0w29-0970000000-b0a6b0dec0ca6c718d6b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 40V, Negative-QTOF | splash10-08fr-2900000000-3c18eae53a0aa07cebbe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 10V, Negative-QTOF | splash10-03di-0900000000-b44dbf0aa7e0d2b66dce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 20V, Negative-QTOF | splash10-03di-0900000000-46309f364e5159f20898 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 40V, Negative-QTOF | splash10-001i-0900000000-010defeb34aa99c684bc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 10V, Positive-QTOF | splash10-0a4r-0690000000-dd64869199a0e5469f2d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 20V, Positive-QTOF | splash10-03di-0900000000-89f18e0e55bdcf5c9a2c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 40V, Positive-QTOF | splash10-053r-0900000000-d5db8b4fca98b4599b60 | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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