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Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-08-12 21:21:04 UTC |
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Update Date | 2020-02-26 21:24:38 UTC |
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HMDB ID | HMDB0003454 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Pyridoxolactone |
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Description | 4-Pyridoxolactone, also known as beta-pyracin, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. 4-Pyridoxolactone is a strong basic compound (based on its pKa). 4-Pyridoxolactone is a bacterial oxidation metabolite of vitamin B6 (KEGG). 4-Pyridoxolactone exists in all eukaryotes, ranging from yeast to humans. |
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Structure | |
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Synonyms | Value | Source |
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4-Pyridoxic acid lactone | ChEBI | 4-Pyridoxate lactone | Generator | beta-Pyracin | HMDB |
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Chemical Formula | C8H7NO3 |
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Average Molecular Weight | 165.1461 |
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Monoisotopic Molecular Weight | 165.042593095 |
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IUPAC Name | 7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one |
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Traditional Name | 4-pyridoxolactone |
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CAS Registry Number | 4753-19-9 |
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SMILES | CC1=NC=C2COC(=O)C2=C1O |
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InChI Identifier | InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 |
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InChI Key | HHPDVQLBYQFYFA-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
- Methylpyridine
- Hydroxypyridine
- Vinylogous acid
- Heteroaromatic compound
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Oxacycle
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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Disposition | Biological location: Source: |
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Physical Properties |
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State | Solid |
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Experimental 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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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ri-2900000000-5f6a91d1eeb5eaa49adc | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00dl-5950000000-11ff12c2dd36530c4236 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-aa1266c816944909b39a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-d0258c632349f5e836e0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-7900000000-30cd1dadf39f33995b09 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-3fd21d96beb6c70780d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-2b177a3586d7e6d68836 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00e9-9800000000-3abeb7516d954dda95b1 | Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm (predicted from logP)
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB023177 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 133287 |
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KEGG Compound ID | C00971 |
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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 | 6936 |
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PubChem Compound | 151228 |
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PDB ID | Not Available |
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ChEBI ID | 16871 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | |
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References |
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Synthesis Reference | Korte, Friedhelm; Bannuscher, Herbert. Heterocyclics in metabolism. V. The production of 4-pyridoxic acid and its lactone from pyridoxal-5-phosphate by liver homogenates. Biochemische Zeitschrift (1958), 329 451-7. |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Ubbink JB, Serfontein WJ, Becker PJ, De Villiers LS: Determination of urinary 4-pyridoxic acid levels as 4-pyridoxic acid lactone using high-performance liquid chromatography. Am J Clin Nutr. 1986 Nov;44(5):698-703. [PubMed:3766456 ]
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