| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:28:42 UTC |
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| Update date | 2015-07-21 06:57:39 UTC |
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| Primary ID | FDB023360 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 5-Pyridoxolactone |
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| Description | 5-Pyridoxolactone belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. 5-Pyridoxolactone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 5-pyridoxolactone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 5-Pyridoxolactone. |
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| CAS Number | 4543-56-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H7NO3 |
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| IUPAC name | 7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one |
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| InChI Identifier | InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 |
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| InChI Key | PPAXBSPBIWBREI-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=NC=C2C(=O)OCC2=C1O |
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| Average Molecular Weight | 165.1461 |
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| Monoisotopic Molecular Weight | 165.042593095 |
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| Classification |
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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
- Heteroaromatic compound
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Oxacycle
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- 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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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 5-Pyridoxolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-2900000000-598ecb7d10dd682a3dcf | Spectrum | | Predicted GC-MS | 5-Pyridoxolactone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fu-5950000000-70389cc37e4d8334c996 | Spectrum | | Predicted GC-MS | 5-Pyridoxolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-e31be06b2625c73bd5f6 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-29db0c2d299c687f5d92 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0avi-9700000000-6941df81fe970e0f77ea | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-faffc018b3d55503a74d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0229-0900000000-2778bff0e86a1b588ad5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-7900000000-2287674489aef91fbc24 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-65490e650f013cfe115e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-ca0deb64ab0e7aa68bd6 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-9700000000-96f88c4b6ba8616f8e05 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-52879b1c24e4e827f43a | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-68f7008d86f323185b08 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fic-9400000000-ff6fdae1aa0cc8c39500 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 70672 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C06052 |
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| Pubchem Compound ID | 78300 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 2124 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB04291 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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