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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 11:25:27 UTC |
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Update Date | 2022-09-22 17:45:20 UTC |
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HMDB ID | HMDB0253198 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Homarine |
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Description | 1-methylpyridin-1-ium-2-carboxylate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 1-methylpyridin-1-ium-2-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Homarine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Homarine 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 | InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3 |
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Synonyms | Value | Source |
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1-Methylpyridin-1-ium-2-carboxylic acid | Generator | Picolinic acid N-methylbetaine | MeSH |
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Chemical Formula | C7H7NO2 |
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Average Molecular Weight | 137.138 |
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Monoisotopic Molecular Weight | 137.047678469 |
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IUPAC Name | 1-methylpyridin-1-ium-2-carboxylate |
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Traditional Name | 1-methylpyridin-1-ium-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | C[N+]1=CC=CC=C1C([O-])=O |
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InChI Identifier | InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3 |
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InChI Key | BRTLKRNVNFIOPJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Pyridinecarboxylic acids and derivatives |
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Direct Parent | Pyridinecarboxylic acids |
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Alternative Parents | |
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Substituents | - Pyridine carboxylic acid
- N-methylpyridinium
- Pyridinium
- Heteroaromatic compound
- Carboxylic acid salt
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organic nitrogen compound
- Organic salt
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 - Homarine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-9800000000-6ae15f4de16d501aa5c9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Homarine 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 20V, Positive-QTOF | splash10-004i-9200000000-b0d8cc02008b5df342ee | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 10V, Positive-QTOF | splash10-000i-1900000000-302def29e1c2c06153ee | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 10V, Positive-QTOF | splash10-000i-0900000000-121ac0b50c4ed2542909 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 30V, Positive-QTOF | splash10-004i-9000000000-44dd89c115fda7ef3e3f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 10V, Positive-QTOF | splash10-000i-1900000000-fcd08d6ef1eb8c4fbb4e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 0V, Positive-QTOF | splash10-000i-0900000000-03dba95fe35ed6258b52 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 30V, Positive-QTOF | splash10-004i-9000000000-a619c1473067bd188b45 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 0V, Positive-QTOF | splash10-000i-0900000000-8d8d3fc4a0462491e000 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 30V, Positive-QTOF | splash10-004i-9000000000-4b8c394b3c915e13efaa | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Homarine 40V, Positive-QTOF | splash10-0fb9-9000000000-aef5b6f4ac454f246a32 | 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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Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Asthma | | details |
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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 | 3494 |
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KEGG Compound ID | Not Available |
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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 | Not Available |
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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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