Record Information |
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Version | 1.0 |
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Created at | 2020-03-18 23:27:07 UTC |
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Updated at | 2020-12-07 19:07:11 UTC |
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CannabisDB ID | CDB000163 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | Hexacosane |
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Description | Hexacosane, also known as CH3-[CH2]24-CH3, is straight-chain alkane comprised of 26 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms andsaturated carbon atoms. Hexacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Hexacosane has been detected in peachs, sunflowers, parsnips, coconuts, and papaya. This could make hexacosane a potential biomarker for the consumption of these foods. Hexacosane is an abundant alkane found in cannabis plants (PMID: 6991645 ). Hexacosane, isolated from Sansevieria liberica, exhibited antimicrobial activity against Klebsiela pnemoniae, Salmonela typhi, Mithecithinne staphaureus and Proteus vulgaris (  Ref:DOI ). Hexacosane is also found in cannabis smoke and is volatilized during the combustion of cannabis ( Ref:DOI ). |
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Structure | |
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Synonyms | Value | Source |
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CH3-[CH2]24-CH3 | ChEBI | N-Hexacosane | ChEBI |
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Chemical Formula | C26H54 |
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Average Molecular Weight | 366.71 |
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Monoisotopic Molecular Weight | 366.4226 |
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IUPAC Name | hexacosane |
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Traditional Name | hexacosane |
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CAS Registry Number | 630-01-3 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3 |
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InChI Key | HMSWAIKSFDFLKN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
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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 | Alkanes |
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Alternative Parents | Not Available |
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Substituents | - Acyclic alkane
- 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 | Biological location: |
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Role | Industrial application: |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0abc-9210000000-e273d503bbb10291b173 | 2015-03-01 | View Spectrum | GC-MS | Hexacosane, non-derivatized, GC-MS Spectrum | splash10-00dr-9300000000-b7628fa4588904f72511 | Spectrum | GC-MS | Hexacosane, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-8ff648370df9ab839d2d | Spectrum | GC-MS | Hexacosane, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-e37e2b4f024d8a92f5a7 | Spectrum | Predicted GC-MS | Hexacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000g-9862000000-61f9268d4cd56b18c081 | Spectrum | Predicted GC-MS | Hexacosane, 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 | splash10-014i-0009000000-a937c635877432f45e96 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-4579000000-21a7ac09d76cf7aef21b | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-8493000000-da6f92306314940c708a | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-222ed23885b8af432033 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0009000000-8d7a7b76e914e3158118 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014m-4497000000-760117392bc17020ca35 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-9604c540c7351ea1cf7b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0009000000-9604c540c7351ea1cf7b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1139000000-ba7c0ad511b76118c28b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2009000000-419809043bec81ed5b68 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-9004000000-91f13420acc8d6732bf1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-0da04782d4e5e690ed49 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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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 | HMDB0061867 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB001818 |
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KNApSAcK ID | C00030478 |
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Chemspider ID | 11901 |
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KEGG Compound ID | Not Available |
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BioCyc ID | CPD-9763 |
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BiGG ID | Not Available |
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Wikipedia Link | Higher alkanes |
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METLIN ID | Not Available |
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PubChem Compound | 12407 |
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PDB ID | Not Available |
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ChEBI ID | 32940 |
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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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