| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:26:57 UTC |
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| Updated at | 2020-11-18 16:34:57 UTC |
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| CannabisDB ID | CDB000250 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3,6-Dimethyl-octadecane |
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| Description | 3,6-dimethyl-octadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons have the general formula CnH2n+2. 3,6-dimethyl-octadecane is possibly neutral. 3,6-dimethyl-octadecane is a dimethylated derivative of octadecane. The name “octadecane” can be applied to any alkane hydrocarbon with the chemical formula C18H36, or to a mixture of them. However, the IUPAC nomenclature refers exclusively to one isomer, the normal or n-heptadecane, with a straight-chain CH3(CH2)16CH3. Octadecane is considered to be a hydrocarbon lipid molecule. Octadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octadecane is a fuel/diesel tasting compound. Octadecane is the alkane with the lowest number of carbon atoms unambiguously considered to be solid at room temperature and it appears in the form of white cristals. 3,6-dimethyl-octadecane is one of many alkanes that are known in Cannabis plants (PMID: 6991645 ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C20H42 |
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| Average Molecular Weight | 282.56 |
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| Monoisotopic Molecular Weight | 282.3287 |
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| IUPAC Name | (3S,6S)-3,6-dimethyloctadecane |
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| Traditional Name | (3S,6S)-3,6-dimethyloctadecane |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCC[C@H](C)CC[C@@H](C)CC |
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| InChI Identifier | InChI=1S/C20H42/c1-5-7-8-9-10-11-12-13-14-15-16-20(4)18-17-19(3)6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m0/s1 |
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| InChI Key | FDWLWHCXNVXAOA-PMACEKPBSA-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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