| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:25:36 UTC |
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| Updated at | 2020-11-18 16:34:56 UTC |
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| CannabisDB ID | CDB000227 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | l-(+)-Isoleucine betaine |
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| Description | L-(+)-isoleucine betaine, also known as Isoleucine betaine, belongs to the class of compounds known as betaines. A betaine is any neutral chemical compound with a positively charged cationic functional group such as a quaternary ammonium cation that bears no hydrogen atom and with a negatively charged functional group such as a carboxylate group that may not be adjacent to the cationic site. Isoleucine betaine can also be classified as a quaternary ammonium salt with three methyl groups and one carboxyl group attached to the nitrogen atom via C-2. Isoleucine betaine is a naturally occurring organic compound first isolated from Cannabis seeds in 1973. The structure of isoleucine betaine was determined by spectroscopic methods and confirmed by synthesis ( Ref:DOI ). Isoleucine betaine 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,3S)-3-Methyl-2-(trimethylazaniumyl)pentanoic acid | Generator |
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| Chemical Formula | C9H19NO2 |
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| Average Molecular Weight | 173.26 |
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| Monoisotopic Molecular Weight | 173.1416 |
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| IUPAC Name | (2R,3S)-3-methyl-2-(trimethylazaniumyl)pentanoate |
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| Traditional Name | (2R,3S)-3-methyl-2-(trimethylammonio)pentanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C)[C@H](C([O-])=O)[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C9H19NO2/c1-6-7(2)8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3/t7-,8+/m0/s1 |
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| InChI Key | WEFWRGFGKPRQQC-JGVFFNPUSA-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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