| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:42:32 UTC |
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| Updated at | 2020-11-18 16:35:15 UTC |
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| CannabisDB ID | CDB000538 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 4-Methyldecane |
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| Description | 4-Methyldecane or xi-4-Methyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 4-MethylDecane is considered to be a hydrocarbon lipid molecule. 4-Methyldecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 4-Methyldecane has been detected, but not quantified in, a few different foods, such as cereals and cereal products, nuts, and pulses. This could make XI-4-methyldecane a potential biomarker for the consumption of these foods. 4-MethylDecane is a methylated derivative of Decane. Decane is a component of gasoline (petrol) and kerosene. Like other alkanes, it is a nonpolar solvent, does not dissolve in water, and is readily combustible. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C11H24 |
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| Average Molecular Weight | 156.31 |
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| Monoisotopic Molecular Weight | 156.1878 |
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| IUPAC Name | (4S)-4-methyldecane |
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| Traditional Name | (4S)-4-methyldecane |
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| CAS Registry Number | 2847-72-5 |
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| SMILES | CCCCCC[C@@H](C)CCC |
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| InChI Identifier | InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3/t11-/m0/s1 |
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| InChI Key | DVWZNKLWPILULD-NSHDSACASA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes. |
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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 | Not Available |
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| Direct Parent | Saturated hydrocarbons |
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| Alternative Parents | Not Available |
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| Substituents | - Saturated hydrocarbon
- 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 | 24884415 |
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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 | Not Available |
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