| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:16 UTC |
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| Update date | 2020-02-24 19:10:26 UTC |
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| Primary ID | FDB002166 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Pelletierine |
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| Description | (±)-pelletierine, also known as (-)-isomer of isopelletierine or (+-)-1-(2-piperidinyl)-2-propanone, is a member of the class of compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms (±)-pelletierine is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-pelletierine can be found in pomegranate, which makes (±)-pelletierine a potential biomarker for the consumption of this food product. |
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| CAS Number | 4396-01-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (+-)-Isomer OF isopelletierine | MeSH | | (-)-Isomer OF isopelletierine | MeSH | | 2-Acetonylpiperidine | MeSH | | Isopelletierine | MeSH | | (+-)-1-(2-Piperidinyl)-2-propanone | HMDB | | (+-)-Pelletierine | HMDB | | 2-Propanone, 1-(2-piperidinyl)-, (+-) (9ci) | HMDB | | DL-Pelletierine | HMDB | | 1-(2-Piperidinyl)-2-propanone, 9CI | db_source | | 8-Methylnorlobelone | db_source |
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| Predicted Properties | |
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| Chemical Formula | C8H15NO |
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| IUPAC name | 1-(piperidin-2-yl)propan-2-one |
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| InChI Identifier | InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3 |
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| InChI Key | JEIZLWNUBXHADF-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(=O)CC1CCCCN1 |
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| Average Molecular Weight | 141.2108 |
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| Monoisotopic Molecular Weight | 141.115364107 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with 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 | Piperidines |
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| Sub Class | Not Available |
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| Direct Parent | Piperidines |
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| Alternative Parents | |
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| Substituents | - Beta-aminoketone
- Piperidine
- Ketone
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Amine
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 68.04%; H 10.71%; N 9.92%; O 11.33% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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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 | Pelletierine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001l-9100000000-3f4c0d0a9c55c8729d5b | Spectrum | | Predicted GC-MS | Pelletierine, 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 | splash10-006x-0900000000-4f2bbef7539b3808fbd6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ec-9800000000-b1da8444d30a3b4f2fc7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kai-9000000000-67a770bc38bc4ee983b9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-f21c69abea97be9caad9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-7900000000-45983cc6a86e841f6c7b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ac3-9200000000-2197c65b3c4b1ba2ef8e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-3900000000-f7ce90a5e2edb7e8df68 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-9500000000-6909e7965d715411d0c4 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-ad369aefaba23792157d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-9800000000-0f53e9ce6fa75c5e673d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9100000000-5f2f71a7468d19b7afb4 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-9000000000-3db79e3dd61ee09e3c34 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | CGN53-O:CGN53-O |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | PELLETIERINE|ISOPELLETIERINE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | | Descriptor | ID | Definition | Reference |
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| Amblyopic | | A toxic substance causing vision impairment by damaging the optic nerve, commonly associated with exposure to lead, methanol, or certain drugs, leading to amblyopia, a condition characterized by blurred or reduced vision. | DUKE | | Anti-helmintic | 33281 | An agent that kills or expels parasitic worms, treating helminthic infections. Therapeutically, it targets intestinal parasites, reducing infection symptoms. Key medical uses include treating roundworm, hookworm, and tapeworm infections. | DUKE | | Cestodicide | | An agent that kills cestoda, parasitic flatworms, used to treat tapeworm infections, reducing symptoms and preventing complications in conditions such as taeniasis and echinococcosis. | DUKE | | Central nervous system depressant | 35470 | An agent that slows brain activity, reducing anxiety, stress, and excitability. Therapeutically, it's used to manage insomnia, seizures, and anxiety disorders, promoting relaxation and sedation. Key medical uses include treating insomnia, epilepsy, and panic disorders, as well as inducing anesthesia. | DUKE | | Emetic | | An agent that induces vomiting, playing a biological role in expelling toxins from the body. Therapeutically, it is used to treat poisoning, overdose, or gastrointestinal obstruction. Key medical uses include managing drug toxicity and aiding in stomach pumping procedures. | DUKE | | Hypertensive | | An agent that increases blood pressure, used therapeutically to treat hypotension (low blood pressure) and shock, and medically to manage conditions such as orthostatic hypotension and postural hypotension. | DUKE | | Laxative | 50503 | An agent that stimulates bowel movements, relieving constipation by softening stool or increasing intestinal motility. Therapeutically, laxatives are used to treat constipation, prepare the bowel for medical procedures, and manage certain medical conditions, such as irritable bowel syndrome. | DUKE | | Mydriatic | 50513 | An agent that dilates the pupils, blocking the parasympathetic control of the iris sphincter muscle. Its biological role is to reduce light sensitivity and improve examination of the retina and optic nerve. Therapeutically, mydriatics are used in ophthalmology for diagnostic purposes, such as eye exams, and to treat conditions like uveitis. Key medical uses include cycloplegic refraction and fundus examination. | DUKE | | Oxyuricide | | An agent that destroys pinworms, used to treat oxyuriasis (pinworm infestations), commonly applied in pediatric and gastrointestinal medicine to eliminate parasitic infections. | DUKE | | Paralytic | | An agent that induces temporary paralysis or muscle relaxation, used therapeutically to facilitate surgical procedures, manage muscle spasms, and treat conditions like tetanus and seizures, by blocking nerve transmission to muscles. | DUKE | | Pesticide | 25944 | An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections. | DUKE | | Taenicide | | An agent that destroys tapeworms, playing a key role in treating parasitic infections. Its therapeutic applications include eliminating intestinal tapeworms, with primary medical uses in managing tapeworm infestations and preventing related complications. | DUKE | | Vertiginous | | A sensation-causing agent that induces dizziness or vertigo, often triggered by extreme heights. It has no direct biological role, but is therapeutically used to diagnose and treat balance disorders. Key medical uses include assessing vestibular function and testing treatments for vertigo and balance rehabilitation. | DUKE |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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