| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:36:50 UTC |
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| Updated at | 2021-01-04 20:37:46 UTC |
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| CannabisDB ID | CDB005600 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3,4,6-Trimethylisoquinoline |
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| Description | 3,4,6-Trimethylisoquinoline belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. 3,4,6-Trimethylisoquinoline is a weakly basic compound. 3,4,6-Trimethylisoquinoline is a trimethylated derivative of isoquinoline. 3,4,6-Trimethylisoquinoline is also classified as an alkylisoquinoline. 3,4,6-Trimethylisoquinoline is found in marijuana smoke ( Ref:DOI ). Trimethylisoquinoline is formed during the combustion of cannabis. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C12H13N |
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| Average Molecular Weight | 171.24 |
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| Monoisotopic Molecular Weight | 171.1048 |
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| IUPAC Name | 3,4,6-trimethylisoquinoline |
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| Traditional Name | 3,4,6-trimethylisoquinoline |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=CC2=C(C)C(C)=NC=C2C=C1 |
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| InChI Identifier | InChI=1S/C12H13N/c1-8-4-5-11-7-13-10(3)9(2)12(11)6-8/h4-7H,1-3H3 |
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| InChI Key | ASPQBBKLLPNWHO-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 | Not Available |
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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 | 143569694 |
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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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