| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:27:13 UTC |
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| Updated at | 2020-11-18 16:34:58 UTC |
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| CannabisDB ID | CDB000255 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Methyl-pentacosane |
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| Description | 3-methyl-Pentacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. The straight chain in 3-methyl-Pentacosane consists of 25 carbon atoms with an additional methyl group in position 3. 3-methyl-pentacosane is considered to be a hydrocarbon lipid molecule. 3-Methyl-Pentacosane is a very hydrophobic molecule, practically insoluble in water and relatively neutral. 3-methyl-Pentacosane is one of the hydrocarbons that are known to occur in Cannabis sativa plants (PMID: 6991645 ). 3-methyl-Pentacosane is the methylated derivative pentacosane. Pentacosane is released into its surrounding atmosphere by worker bees (Appis mellifera) during their waggle dance, announcing a new food source and to recruit additional workers (PMID: 17713987 ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C26H54 |
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| Average Molecular Weight | 366.72 |
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| Monoisotopic Molecular Weight | 366.4226 |
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| IUPAC Name | (3R)-3-methylpentacosane |
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| Traditional Name | (3R)-3-methylpentacosane |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CC |
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| InChI Identifier | InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3/t26-/m1/s1 |
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| InChI Key | VNSJCJLDAGMPAO-AREMUKBSSA-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 | Not Available |
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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 | 12052908 |
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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 ]
- Thom C, Gilley DC, Hooper J, Esch HE: The scent of the waggle dance. PLoS Biol. 2007 Sep;5(9):e228. doi: 10.1371/journal.pbio.0050228. [PubMed:17713987 ]
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