| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:32:52 UTC |
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| Updated at | 2020-11-18 16:35:06 UTC |
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| CannabisDB ID | CDB000360 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Isoleucine betaine |
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| Description | Isoleucine betaine is a naturally occurring organic compound isolated from the ethanol extract of cannabis seeds. It is classified as a quaternary base. The structure was determined by spectroscopic methods and confirmed by synthesis ( Ref:DOI ). Isoleucine betaine is a quaternary ammonium salt with three methyl groups and one carboxyl group attached to the nitrogen atom via C-2. Isoleucine betaine is a betaine base compound was first isolated and identified as a cannabis constituent in 1973 (PMID:6991645 ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (2R)-2-(Trimethylazaniumyl)butanoic acid | Generator |
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| Chemical Formula | C7H15NO2 |
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| Average Molecular Weight | 145.2 |
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| Monoisotopic Molecular Weight | 145.1103 |
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| IUPAC Name | (2R)-2-(trimethylazaniumyl)butanoate |
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| Traditional Name | (2R)-2-(trimethylammonio)butanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C([O-])=O)[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C7H15NO2/c1-5-6(7(9)10)8(2,3)4/h6H,5H2,1-4H3/t6-/m1/s1 |
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| InChI Key | JWNWCEAWZGLYTE-ZCFIWIBFSA-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 | Solid |
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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 | Not Available |
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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 | - Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
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