Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:34:31 UTC |
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Update Date | 2023-02-21 17:27:26 UTC |
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HMDB ID | HMDB0040027 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone |
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Description | 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone. |
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Structure | InChI=1S/C11H15NO/c1-7-8(2)12-6-4-5-10(12)11(7)9(3)13/h4-6H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H15NO |
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Average Molecular Weight | 177.2429 |
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Monoisotopic Molecular Weight | 177.115364107 |
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IUPAC Name | 1-(5,6-dimethyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one |
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Traditional Name | 1-(2,3-dimethyl-6,7-dihydro-5H-pyrrolizin-1-yl)ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=C2CCCN2C(C)=C1C |
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InChI Identifier | InChI=1S/C11H15NO/c1-7-8(2)12-6-4-5-10(12)11(7)9(3)13/h4-6H2,1-3H3 |
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InChI Key | BJTRWJSVQKOMJY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolizines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolizines |
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Alternative Parents | |
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Substituents | - Pyrrolizine
- Aryl ketone
- Aryl alkyl ketone
- Substituted pyrrole
- Pyrrole
- Vinylogous amide
- Heteroaromatic compound
- Ketone
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fv-4900000000-a0ac0f00666d43a2d460 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 10V, Positive-QTOF | splash10-004i-0900000000-8641adc53dd43573911d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 20V, Positive-QTOF | splash10-004i-0900000000-d43eadd1b82bc0d15c5f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 40V, Positive-QTOF | splash10-01x3-1900000000-ed5844a9aaca04b5686a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 10V, Negative-QTOF | splash10-004i-0900000000-ca3940b12d164a205358 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 20V, Negative-QTOF | splash10-0059-0900000000-294b293106cf1b68ab39 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 40V, Negative-QTOF | splash10-07cu-0900000000-8a260dc85144cd389e70 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 10V, Negative-QTOF | splash10-004i-0900000000-04fcceb4326c5f8f7d5c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 20V, Negative-QTOF | splash10-004i-2900000000-5caebaabd02f3c6bf2ab | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 40V, Negative-QTOF | splash10-0159-4900000000-6902c80eb8fa1c5b7132 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 10V, Positive-QTOF | splash10-004i-0900000000-26748d51e43e3187c79d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 20V, Positive-QTOF | splash10-01t9-0900000000-1d1457f3e8bea9968bb7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 40V, Positive-QTOF | splash10-00l6-6900000000-f9d53d756e9ab24d8436 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019709 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777398 |
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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 | 86127323 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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