Record Information |
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Version | 1.0 |
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Created at | 2020-03-18 23:27:16 UTC |
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Updated at | 2020-11-18 16:34:52 UTC |
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CannabisDB ID | CDB000167 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | 2-Methyloctacosane |
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Description | 2-Methyloctacosane, also known as isononacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methyloctacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. 2-Methyloctacosane has been detected in alcoholic beverages, cereals and cereal products, and citrus. This could make 2-methyloctacosane a potential biomarker for the consumption of these foods. 2-Methyloctacosane is one of several hydrocarbons found in cannabis plants (PMID: 6991645 ). In addition to plant, 2-Methyloctacosane is one of an epicuticular hydrocarbons found in Drosophila mojavensis cluster species (PMID: 11710615 ). |
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Structure | |
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Synonyms | Value | Source |
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2-Methyl-octacosane | HMDB | Isononacosane | HMDB |
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Chemical Formula | C29H60 |
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Average Molecular Weight | 408.79 |
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Monoisotopic Molecular Weight | 408.4695 |
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IUPAC Name | 2-methyloctacosane |
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Traditional Name | 2-methyloctacosane |
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CAS Registry Number | 1560-98-1 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3 |
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InChI Key | YGCGPCUUTAKOEU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Branched alkanes |
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Alternative Parents | Not Available |
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Substituents | - Branched alkane
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | 2-Methyloctacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01y5-7974000000-bfb68de9e19585ca7ae6 | Spectrum | Predicted GC-MS | 2-Methyloctacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-0a4i-1111900000-3b8a7a7764d7508a6483 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-7896300000-b5791ddde1b1d17dc873 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbc-9486000000-f9f1323b2fd470149380 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-71034ae0e6ec95aeb86e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000900000-a75275dc8d68e087631f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pbc-5698000000-428a239b0a67e2daaa12 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-2000900000-a5d30729b616efdbdc08 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9001300000-002245af51d179b4d2e6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-392898a516e390d0b9cb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-966c20cc8a99f1ef091d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000900000-966c20cc8a99f1ef091d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3309700000-fed826a38568de229f54 | 2021-09-22 | 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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External Links |
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HMDB ID | HMDB0029701 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB000891 |
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KNApSAcK ID | C00052546 |
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Chemspider ID | 452835 |
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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 | 519147 |
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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 ]
- Etges WJ, Jackson LL: Epicuticular hydrocarbon variation in Drosophila mojavensis cluster species. J Chem Ecol. 2001 Oct;27(10):2125-49. doi: 10.1023/a:1012203222876. [PubMed:11710615 ]
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