| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:53:42 UTC |
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| Updated at | 2021-01-04 18:49:14 UTC |
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| CannabisDB ID | CDB005767 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | n-heptadecanol |
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| Description | 1-Heptadecanol or n-Heptadecanol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 1-Heptadecanol is a very hydrophobic, neutral molecule that exists as a white solid. It is practically insoluble in water. 1-Heptadecanol is a C-17 fatty alcohol. 1-heptadecanol is found naturally in a number of plants and foods and can be found in milk, butter, black elderberry and potato leaves, which makes 1-heptadecanol a potential biomarker for the consumption of these food products.1-Heptadecanol is also found in cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 1-Hydroxyheptadecane | ChEBI | | Heptadecanol | ChEBI | | Heptadecyl alcohol | ChEBI | | N-Heptadecanol | ChEBI | | 1-Heptadecanol | ChEBI |
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| Chemical Formula | C17H36O |
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| Average Molecular Weight | 256.47 |
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| Monoisotopic Molecular Weight | 256.2766 |
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| IUPAC Name | heptadecan-1-ol |
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| Traditional Name | heptadecyl alcohol |
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| CAS Registry Number | 52783-44-5 |
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| SMILES | CCCCCCCCCCCCCCCCCO |
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| InChI Identifier | InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3 |
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| InChI Key | GOQYKNQRPGWPLP-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty alcohols |
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| Direct Parent | Long-chain fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Long chain fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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|
Not Available | | Physical Properties |
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| State | Not Available |
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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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| GC-MS | n-heptadecanol , 1 TMS, GC-MS Spectrum | splash10-03di-9407000000-b8154644e10ef69de922 | 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 | splash10-052r-0090000000-dac30ba7567dfd3ae93f | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-5690000000-bbc33960fec547362a5f | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9620000000-121bf6d16f03f03eeb95 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-4a48d848bc009171c180 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-fffb173e1e0416e3589f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054y-9760000000-d4aa3a8042cea91ca4e0 | 2016-08-03 | 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 | FDB007037 |
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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 | 15076 |
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| PDB ID | Not Available |
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| ChEBI ID | 77470 |
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| References |
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| General References | Not Available |
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