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 17:42:25 UTC |
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Update Date | 2021-09-26 23:13:10 UTC |
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HMDB ID | HMDB0257047 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Quinoline-4-carboxylic acid |
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Description | quinoline-4-carboxylic acid, also known as cinchonic acid or 4-quinolinecarboxylate, 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 very few articles have been published on quinoline-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinoline-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinoline-4-carboxylic acid 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 | OC(=O)C1=CC=NC2=CC=CC=C12 InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) |
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Synonyms | Value | Source |
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4-Quinolinecarboxylic acid | ChEBI | Cinchonic acid | ChEBI | Quinoline-4-carboxylate | ChEBI | 4-Quinolinecarboxylate | Generator | Cinchonate | Generator | Cinchoninic acid | MeSH |
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Chemical Formula | C10H7NO2 |
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Average Molecular Weight | 173.171 |
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Monoisotopic Molecular Weight | 173.047678469 |
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IUPAC Name | quinoline-4-carboxylic acid |
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Traditional Name | quinoline-4-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC=NC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) |
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InChI Key | VQMSRUREDGBWKT-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-4-carboxylic acid
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 IndicesUnderivatized |
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Spectra |
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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 - Quinoline-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-05i0-0900000000-468e58452883616bf395 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quinoline-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quinoline-4-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quinoline-4-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 40V, Negative-QTOF | splash10-004i-0900000000-caf4ff1adef8281f9c5b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 10V, Negative-QTOF | splash10-004i-0900000000-337d03239491c4c6b484 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 20V, Negative-QTOF | splash10-004i-0900000000-1c89ced745324d3ed4dd | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 40V, Positive-QTOF | splash10-004i-8900000000-57a552691e9dc0038721 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Negative-QTOF | splash10-004i-0900000000-cf5b89d157571d4f8295 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 20V, Positive-QTOF | splash10-00ea-0900000000-4fbe7ddb687b4da56754 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 10V, Positive-QTOF | splash10-00di-0900000000-27824564892836c69aec | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Positive-QTOF | splash10-00e9-0900000000-7be0260dc4900eec7ffb | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Positive-QTOF | splash10-00di-0900000000-3e21f89829fed15596d9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Positive-QTOF | splash10-00di-0900000000-471e2a736c5d04456783 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Positive-QTOF | splash10-004i-0900000000-0290216a1c9620c9fa33 | 2021-09-20 | HMDB team, MONA | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 9826 |
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KEGG Compound ID | C06414 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 18311 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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