Record Information |
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Version | 1.0 |
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Created at | 2020-04-27 16:40:36 UTC |
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Updated at | 2021-01-04 18:49:01 UTC |
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CannabisDB ID | CDB005637 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | 3-Pentylpyridine |
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Description | 3-Pentylpyridine is an alkylpyridine that belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-Pentylpyridine is one of three structural isomers of pentylpyridine wherein the pentyl group is substituted at different positions (the 2, 3 and 4 positions) around the pyridine ring. 3-Pentylpyridine is a minor Maillard reaction product formed by the thermal interaction of 2,4-decadienal with amino acids, especially asparagine and glutamine (J. Agric. Food Chem. 1996, 44, 12, 3906–3908 - Ref:DOI ). 2,4-decadienal is an aromatic substance found in butter, cooked beef, fish and potato chips. In an isolated state, it smells of deep fat flavor, characteristic of chicken aroma (at 10ppm). At lower concentrations, it has the odor of citrus, orange or grapefruit. Maillard reactions occur when foodstuffs are heated to 140–165 ºC. In addition to the aromas they produce, they are responsible for browning baked, grilled, or roasted foods such as breads, vegetables, and meats. 3-Pentylpyridine is a minor constituent of roast lamb fat. It also occurs naturally in certain fruits and has been detected, but not quantified in, sweet oranges. Pentylpyridines are found in marijuana smoke. 3-Pentylpyridine 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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Pyridine, 3-pentyl | HMDB |
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Chemical Formula | C10H15N |
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Average Molecular Weight | 149.23 |
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Monoisotopic Molecular Weight | 149.1204 |
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IUPAC Name | 3-pentylpyridine |
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Traditional Name | 3-pentylpyridine |
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CAS Registry Number | 1802-20-6 |
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SMILES | CCCCCC1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3 |
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InChI Key | WPFPTAWUHHGUDQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Not Available |
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Direct Parent | Pyridines and derivatives |
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Alternative Parents | |
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Substituents | - Pyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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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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Predicted GC-MS | 3-Pentylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-9300000000-7285f90aac0f054b02ce | Spectrum | Predicted GC-MS | 3-Pentylpyridine, 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 | splash10-0udi-0900000000-3e07b25cac9e8d23bc4f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-5900000000-dbda2a207a2d8bbda06a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbc-9100000000-a7dccda291df06d648cd | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-aaa0ea3e99ad904e07d4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-a8901cd87e708d59a7e7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00gm-7900000000-b3d1453a4e758155e5ac | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udl-9800000000-55ac1bef9470c94a2969 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-e8231fd436f61263a28c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066u-9200000000-ca6ac9c7c5bcc5523924 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-5752a5fb61261e2be13f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-32174b9633924c05a883 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9100000000-b3d130801621a59b8d76 | 2021-09-23 | 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 | HMDB0034886 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB013462 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 208131 |
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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 | 238307 |
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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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