Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:01 UTC |
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Update date | 2019-11-26 03:02:23 UTC |
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Primary ID | FDB008292 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,4-Dihydro-2H-pyrrole |
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Description | 1-Pyrroline belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 1-Pyrroline exists in all living organisms, ranging from bacteria to humans. 1-Pyrroline is an ammoniacal and shrimp tasting compound. 1-Pyrroline is found, on average, in the highest concentration within grape wine. 1-Pyrroline has also been detected, but not quantified in, several different foods, such as peppermints (Mentha X piperita), lingonberries (Vaccinium vitis-idaea), mollusks, green tea, and roselles (Hibiscus sabdariffa). This could make 1-pyrroline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Pyrroline. |
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CAS Number | 5724-81-2 |
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Structure | |
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Synonyms | Synonym | Source |
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3,4-Dihydro-2H-pyrrole | ChEBI | Delta(1)-Pyrroline | ChEBI | Δ(1)-pyrroline | Generator | Pyr1 | HMDB | delta-Pyrrolinium | MeSH, HMDB | 1-Pyrroline | db_source | 2H-Pyrrole, 3,4-dihydro- | biospider | Delta(1)-pyrroline | biospider | FEMA 3898 | db_source |
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Predicted Properties | |
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Chemical Formula | C4H7N |
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IUPAC name | 3,4-dihydro-2H-pyrrole |
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InChI Identifier | InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 |
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InChI Key | ZVJHJDDKYZXRJI-UHFFFAOYSA-N |
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Isomeric SMILES | C1CC=NC1 |
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Average Molecular Weight | 69.1051 |
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Monoisotopic Molecular Weight | 69.057849229 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolines |
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Alternative Parents | |
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Substituents | - Pyrroline
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Imine
- 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: |
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Physico-Chemical Properties - Experimental |
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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 69.52%; H 10.21%; N 20.27% | 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 | 3,4-Dihydro-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-9000000000-4d4fae55ba5d05632851 | Spectrum | Predicted GC-MS | 3,4-Dihydro-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3,4-Dihydro-2H-pyrrole, 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 | splash10-00di-9000000000-0c47bc7a9199326d01fb | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-a1c78bae3bd974fde0a2 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-494ae64feccb4d36fd19 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-ec398e6d46e268379ae9 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-85864233176e4306adb8 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-9000000000-24c3a950aa94b8f301cb | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-9000000000-21d13804cb7fba6836c6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-9000000000-2c973d126fee782060e0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-72b56c02312a2fc0ceb4 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-baef1c6704ee82249101 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-dfd30de7aba9f79a2912 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-e1ed2d2598a7cfc07f6b | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 72096 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C15668 |
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Pubchem Compound ID | 79803 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 19092 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB60246 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFR22-C:DFR22-C |
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EAFUS ID | 3269 |
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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 | rw1584161 |
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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 | 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 | Flavor | Citations |
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ammoniacal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| shrimp |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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