Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 21:22:32 UTC |
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Update date | 2019-11-26 03:22:13 UTC |
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Primary ID | FDB031230 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | tropine |
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Description | Pseudotropine, also known as tropine hydrochloride, (endo)-isomer or tropine, (exo)-isomer, is a member of the class of compounds known as tropane alkaloids. Tropane alkaloids are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Pseudotropine is soluble (in water) and an extremely weak acidic compound (based on its pKa). Pseudotropine can be found in a number of food items such as winter savory, japanese chestnut, blackcurrant, and black walnut, which makes pseudotropine a potential biomarker for the consumption of these food products. Pseudotropine (3β-tropanol, ψ-tropine, 3-pseudotropanol or PTO) is a derivative of tropane and an isomer of tropine . |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H15NO |
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IUPAC name | 8-methyl-8-azabicyclo[3.2.1]octan-3-ol |
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InChI Identifier | InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 |
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InChI Key | CYHOMWAPJJPNMW-UHFFFAOYSA-N |
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Isomeric SMILES | CN1C2CCC1CC(O)C2 |
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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 tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Tropane alkaloids |
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Sub Class | Not Available |
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Direct Parent | Tropane alkaloids |
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Alternative Parents | |
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Substituents | - Tropane alkaloid
- Piperidine
- N-alkylpyrrolidine
- Cyclic alcohol
- Pyrrolidine
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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GC-MS | pseudotropine, 1 TMS, GC-MS Spectrum | splash10-001i-9300000000-53efac058072955604e4 | Spectrum | Predicted GC-MS | pseudotropine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9400000000-dfe0193a35bdbffb26a6 | Spectrum | Predicted GC-MS | pseudotropine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | pseudotropine, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | pseudotropine, TBDMS_1_1, 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 | splash10-00dl-0900000000-8a649caf46d3126c03d7 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-0900000000-56f92294a544afac71e5 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-059t-9600000000-d00b1dd715553a312ba2 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-0900000000-8a649caf46d3126c03d7 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-0900000000-56f92294a544afac71e5 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-059t-9600000000-d00b1dd715553a312ba2 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-45d4764025931344d862 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-23759a28c20cc42b6493 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03l3-7900000000-65a2919f8cee8b9de745 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-45d4764025931344d862 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-23759a28c20cc42b6493 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03l3-7900000000-65a2919f8cee8b9de745 | 2015-05-27 | 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 | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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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 | |
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