| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:42:16 UTC |
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| Updated at | 2021-01-04 18:49:05 UTC |
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| CannabisDB ID | CDB005653 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | N-Formylanatabine |
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| Description | N-Formylanatabine or 3,6-dihydro-2,3'-bipyridine-1(2h)-carbaldehyde is a formylated derivative of anatabine in which the formyl functional group is substituted on the nitrogen of the hydrogenated pyridine. It belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds). N-Formylanatabine also belongs to the group of compounds known as bipyridines. Bipyridines are organic compounds containing two pyridine rings linked to each other. Anatabine is a minor alkaloid found in the family of plants known as Solanaceae, which includes tobacco and tomato plants. N-Formylanatabine is a constituent of cannabis smoke and 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 | C11H12N2O |
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| Average Molecular Weight | 188.23 |
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| Monoisotopic Molecular Weight | 188.095 |
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| IUPAC Name | (2S)-1,2,3,6-tetrahydro-[2,3'-bipyridine]-1-carbaldehyde |
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| Traditional Name | (2S)-3,6-dihydro-2H-[2,3'-bipyridine]-1-carbaldehyde |
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| CAS Registry Number | 61892-65-7 |
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| SMILES | O=CN1CC=CC[C@H]1C1=CN=CC=C1 |
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| InChI Identifier | InChI=1S/C11H12N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h1-4,6,8-9,11H,5,7H2/t11-/m0/s1 |
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| InChI Key | IIXFXMGADSMCLR-NSHDSACASA-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 | 74785040 |
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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 | 14241041 |
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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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