| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:44:33 UTC |
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| Updated at | 2021-01-04 18:49:08 UTC |
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| CannabisDB ID | CDB005676 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Ethyl-4-methylpyrrole |
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| Description | 3-Ethyl-4-methylpyrrole is an alkylated derivative of pyrrole in which the ethyl and methyl substituents positioning at C-3 and C-4 respectively. It belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Pyrrole is a five-member aromatic heterocycle consisting of four carbon atoms and one nitrogen atom. 3-Ethyl-4-methylpyrrole is one of several structural isomers of ethylmethylpyrrole wherein the ethyl and methyl groups are substituted at different positions of the pyrrole ring. 3-Ethyl-4-methylpyrrole has been found in roast beef. Ethylmethylpyrroles are found in cannabis smoke. 3-Ethyl-4-methylpyrrole is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C7H11N |
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| Average Molecular Weight | 109.17 |
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| Monoisotopic Molecular Weight | 109.0891 |
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| IUPAC Name | 3-ethyl-4-methyl-1H-pyrrole |
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| Traditional Name | 3-ethyl-4-methyl-1H-pyrrole |
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| CAS Registry Number | Not Available |
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| SMILES | CCC1=CNC=C1C |
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| InChI Identifier | InChI=1S/C7H11N/c1-3-7-5-8-4-6(7)2/h4-5,8H,3H2,1-2H3 |
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| InChI Key | LJHJBIWBAPQTFM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrroles |
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| Sub Class | Substituted pyrroles |
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| Direct Parent | Substituted pyrroles |
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| Alternative Parents | |
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| Substituents | - Substituted pyrrole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen 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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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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 3-Ethyl-4-methylpyrrole, 1 TMS, 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 | 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 | 9052340 |
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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 | 10877070 |
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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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