| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:22:00 UTC |
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| Updated at | 2021-01-22 17:44:17 UTC |
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| CannabisDB ID | CDB005452 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Acetyl-5-methyl-pyridine |
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| Description | 5-Acetyl-2-methylpyridine is a member of the class of compounds known as aryl alkyl ketones. Aryl alkyl ketones are ketones that have the generic structure RC(=O)R', where R represents an aryl group and R' an alkyl group. 5-Acetyl-2-methylpyridine is soluble (in water) and an extremely weak acidic compound. 5-Acetyl-2-methylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (Ref: Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C8H9NO |
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| Average Molecular Weight | 135.17 |
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| Monoisotopic Molecular Weight | 135.0684 |
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| IUPAC Name | 1-(5-methylpyridin-3-yl)ethan-1-one |
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| Traditional Name | 1-(5-methylpyridin-3-yl)ethanone |
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| CAS Registry Number | 42972-46-3 |
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| SMILES | CC(=O)C1=CN=CC(C)=C1 |
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| InChI Identifier | InChI=1S/C8H9NO/c1-6-3-8(7(2)10)5-9-4-6/h3-5H,1-2H3 |
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| InChI Key | DIASEPULVQSMAS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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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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| EI-MS/GC-MS | Not Available |
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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 | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 502081 |
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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 | 577569 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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