| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-03-19 00:26:49 UTC |
|---|
| Updated at | 2020-11-18 16:34:57 UTC |
|---|
| CannabisDB ID | CDB000248 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 3,6-Dimethyl-heptadecane |
|---|
| Description | 3,6-dimethyl-heptadecane 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-heptadecane is possibly neutral. 3,6-dimethyl-heptadecane is a dimethylated derivative of heptadecane. The name “heptadecane” can be applied to any alkane hydrocarbon with the chemical formula C17H36, or to a mixture of them. This chemical formula allows for the theoretical existence of 24894 constitutional isomers. However, the IUPAC nomenclature refers exclusively to one isomer, the normal or n-heptadecane, with a straight-chain CH3(CH2)15CH3. Heptadecane is considered to be a hydrocarbon lipid molecule. Heptadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heptadecane is a fuel/diesel tasting compound. Outside of the human body, heptadecane is found in black walnuts, among other natural sources. Heptadecanes are combustible colourless liquids. They have no specific industrial value other than being a part of fuels and solvents. 3,6-dimethyl-heptadecane is one of many alkanes that are known in Cannabis plants (PMID: 6991645 ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C19H40 |
|---|
| Average Molecular Weight | 268.53 |
|---|
| Monoisotopic Molecular Weight | 268.313 |
|---|
| IUPAC Name | (3S,6S)-3,6-dimethylheptadecane |
|---|
| Traditional Name | (3S,6S)-3,6-dimethylheptadecane |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCCCCCCCCCC[C@H](C)CC[C@@H](C)CC |
|---|
| InChI Identifier | InChI=1S/C19H40/c1-5-7-8-9-10-11-12-13-14-15-19(4)17-16-18(3)6-2/h18-19H,5-17H2,1-4H3/t18-,19-/m0/s1 |
|---|
| InChI Key | BWZKZWFGUKHRDZ-OALUTQOASA-N |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
| Spectra |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| 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 |
|
|---|
| NMR | Not Available |
|---|
| Pathways |
|---|
| Pathways | Not Available |
|---|
| Protein Targets |
|---|
| Enzymes | Not Available |
|---|
| Transporters | Not Available |
|---|
| Metal Bindings | Not Available |
|---|
| Receptors | Not Available |
|---|
| Transcriptional Factors | Not Available |
|---|
| Concentrations Data |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | Not Available |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| 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 ]
|
|---|
