Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:15 UTC |
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Update date | 2019-11-26 03:17:22 UTC |
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Primary ID | FDB019286 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one |
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Description | 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one has been detected, but not quantified in, alcoholic beverages. This could make 1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one. |
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CAS Number | 104704-30-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H11NO |
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IUPAC name | 1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one |
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InChI Identifier | InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2 |
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InChI Key | JOAMMKKZSZEDHD-UHFFFAOYSA-N |
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Isomeric SMILES | O=C1CCC2=C1NCCC2 |
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Average Molecular Weight | 137.179 |
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Monoisotopic Molecular Weight | 137.084063979 |
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Classification |
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Description | Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen 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 | Hydropyridines |
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Direct Parent | Tetrahydropyridines |
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Alternative Parents | |
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Substituents | - Tetrahydropyridine
- Ketone
- Secondary aliphatic amine
- Enamine
- Secondary amine
- Azacycle
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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: Biological role: |
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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 | 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a59-8900000000-2cb9e2929561508486e7 | Spectrum | Predicted GC-MS | 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one, 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 | splash10-000i-0900000000-3ab5fb89d4f90a8a697a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4900000000-04bf0cdbf17e09417879 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0frx-9000000000-257699567f97bb4f1a97 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-cddec98f0121d4f902b5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-fef159ed8f6d68f8cbcd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9400000000-36f1d34ac3b3df8be4b6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-fe28cc44ee8cb00ea1f8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-4de2aa1d40b66c096e19 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00rx-8900000000-e5df3f04e607b3c545c1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-933a09a85a6fcb42d0db | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-4900000000-5ed662a014932c997dc2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-4cdce95cc41e8d84a8c8 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4934350 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6428973 |
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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 | HMDB39657 |
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CRC / DFC (Dictionary of Food Compounds) ID | LWN34-M:LWN34-M |
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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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