Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:16:06 UTC |
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Update Date | 2021-09-26 22:56:51 UTC |
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HMDB ID | HMDB0247260 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Hydroxyflumequine |
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Description | 7-Hydroxyflumequine 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. Based on a literature review a small amount of articles have been published on 7-Hydroxyflumequine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-hydroxyflumequine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Hydroxyflumequine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC1CC(O)C2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 InChI=1S/C14H12FNO4/c1-6-2-11(17)8-3-7(15)4-9-12(8)16(6)5-10(13(9)18)14(19)20/h3-6,11,17H,2H2,1H3,(H,19,20) |
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Synonyms | Not Available |
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Chemical Formula | C14H12FNO4 |
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Average Molecular Weight | 277.251 |
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Monoisotopic Molecular Weight | 277.075036033 |
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IUPAC Name | 7-fluoro-10-hydroxy-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid |
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Traditional Name | 7-fluoro-10-hydroxy-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(O)C2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 |
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InChI Identifier | InChI=1S/C14H12FNO4/c1-6-2-11(17)8-3-7(15)4-9-12(8)16(6)5-10(13(9)18)14(19)20/h3-6,11,17H,2H2,1H3,(H,19,20) |
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InChI Key | JTYQHEUSQWIRBH-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-3-carboxylic acid
- Fluoroquinolone
- Haloquinoline
- Dihydroquinolone
- Dihydroquinoline
- Pyridine carboxylic acid or derivatives
- Pyridine carboxylic acid
- Benzenoid
- Pyridine
- Aryl halide
- Aryl fluoride
- Heteroaromatic compound
- Vinylogous amide
- Secondary alcohol
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Alcohol
- 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 | 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 IndicesUnderivatized |
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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 - 7-Hydroxyflumequine GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fs-0090000000-e149524e4e671089c498 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxyflumequine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxyflumequine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxyflumequine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxyflumequine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxyflumequine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxyflumequine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxyflumequine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 7-Hydroxyflumequine 10V, Positive-QTOF | splash10-01t9-0090000000-40d14e450a238e4e59ed | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyflumequine 20V, Positive-QTOF | splash10-01ox-0090000000-0193ca99df20ca4c21fe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyflumequine 40V, Positive-QTOF | splash10-00kf-0290000000-274448a1c5c630835f79 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyflumequine 10V, Negative-QTOF | splash10-004i-0090000000-e7da5d5ac5dbb212c438 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyflumequine 20V, Negative-QTOF | splash10-03e9-0090000000-995fd4b7f2643c38987b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyflumequine 40V, Negative-QTOF | splash10-03di-0390000000-5861fa56f3bde4720a4b | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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