Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:46 UTC |
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Update date | 2019-11-26 02:55:39 UTC |
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Primary ID | FDB000930 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Ethylpyridine |
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Description | 3-Ethylpyridine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-Ethylpyridine is a caramel, citrus, and earthy tasting compound. 3-Ethylpyridine has been detected, but not quantified in, several different foods, such as fishes, green tea, coffee and coffee products, corns (Zea mays), and arabica coffees (Coffea arabica). This could make 3-ethylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ethylpyridine. |
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CAS Number | 536-78-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H9N |
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IUPAC name | 3-ethylpyridine |
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InChI Identifier | InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3 |
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InChI Key | MFEIKQPHQINPRI-UHFFFAOYSA-N |
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Isomeric SMILES | CCC1=CC=CN=C1 |
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Average Molecular Weight | 107.1531 |
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Monoisotopic Molecular Weight | 107.073499293 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
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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 | Not Available |
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Direct Parent | Pyridines and derivatives |
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Alternative Parents | |
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Substituents | - Pyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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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GC-MS | 3-Ethylpyridine, non-derivatized, GC-MS Spectrum | splash10-054o-9200000000-c85443d03c0dad8ae6cd | Spectrum | GC-MS | 3-Ethylpyridine, non-derivatized, GC-MS Spectrum | splash10-0a4l-9300000000-3d7643270a02c984a0d8 | Spectrum | GC-MS | 3-Ethylpyridine, non-derivatized, GC-MS Spectrum | splash10-054o-9200000000-c85443d03c0dad8ae6cd | Spectrum | GC-MS | 3-Ethylpyridine, non-derivatized, GC-MS Spectrum | splash10-0a4l-9300000000-3d7643270a02c984a0d8 | Spectrum | Predicted GC-MS | 3-Ethylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-9300000000-5f81698cf846465a7786 | Spectrum | Predicted GC-MS | 3-Ethylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Ethylpyridine, 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 | splash10-0a4i-0900000000-29fa911bd15c8e816b3b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-6900000000-25cdee524dada460c75b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ugi-9000000000-b571c0a253d4436cb32c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-9304cd8285532c7befef | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1900000000-5f0c80a15152112918e4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kdi-9100000000-05c100fbc8efaa7ee646 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-95c37ad0f0f4fd79f7e2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-9800000000-6cbd189a7de0e50720ff | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-e4cab07afadca54be2fe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-8be2dce44393335479be | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-9500000000-7a134d7e8458a43c62d2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fw9-9000000000-8289d157bf0984e5bea9 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21105905 |
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ChEMBL ID | CHEMBL23025 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10823 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29734 |
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CRC / DFC (Dictionary of Food Compounds) ID | BMX75-Z:BMX75-Z |
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EAFUS ID | 1305 |
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Dr. Duke ID | 3-ETHYL-PYRIDINE |
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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 | rw1023141 |
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SuperScent ID | 10823 |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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