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 00:11:20 UTC |
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Update Date | 2022-03-07 02:55:57 UTC |
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HMDB ID | HMDB0038841 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Dodecadienoic acid pyrrolidide |
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Description | 2,4-Dodecadienoic acid pyrrolidide belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 2,4-Dodecadienoic acid pyrrolidide has been detected, but not quantified in, herbs and spices and pepper (spice). This could make 2,4-dodecadienoic acid pyrrolidide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dodecadienoic acid pyrrolidide. |
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Structure | CCCCCCC\C=C\C=C\C(=O)N1CCCC1 InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+ |
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Synonyms | Value | Source |
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2,4-Dodecadienoate pyrrolidide | Generator | 1-(2,4-Dodecadienoyl)pyrrolidine | HMDB | [(2E,4E)-Dodecadienoyl]-pyrrolidine | HMDB |
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Chemical Formula | C16H27NO |
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Average Molecular Weight | 249.3917 |
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Monoisotopic Molecular Weight | 249.209264491 |
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IUPAC Name | (2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one |
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Traditional Name | (2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one |
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CAS Registry Number | 117137-69-6 |
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SMILES | CCCCCCC\C=C\C=C\C(=O)N1CCCC1 |
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InChI Identifier | InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+ |
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InChI Key | UAIYHWLHQSKQLW-PEGOPYGQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle 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 | Pyrrolidines |
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Sub Class | N-acylpyrrolidines |
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Direct Parent | N-acylpyrrolidines |
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Alternative Parents | |
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Substituents | - N-acylpyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Azacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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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 | 1.67 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9420000000-131fee3e1998b35e3585 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 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 - 2,4-Dodecadienoic acid pyrrolidide 10V, Negative-QTOF | splash10-0002-0190000000-ff52a3beaa84ed5263f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 20V, Negative-QTOF | splash10-006t-9680000000-1bade95995a629c31370 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 40V, Negative-QTOF | splash10-00di-9100000000-fcc92709a774f9e55f49 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 10V, Negative-QTOF | splash10-0002-0090000000-10488f0bf3afa7bde33e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 20V, Negative-QTOF | splash10-0002-3590000000-bec284e2c73e8f0b8167 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 40V, Negative-QTOF | splash10-01ba-9310000000-21d41d21b21d49ed7743 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 10V, Positive-QTOF | splash10-0udi-3290000000-45bc51114f972d450b9c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 20V, Positive-QTOF | splash10-0fk9-9720000000-dd93f8e977d021a101ef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 40V, Positive-QTOF | splash10-0596-9100000000-90777d8be77317367688 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 10V, Positive-QTOF | splash10-0udi-5190000000-6c066058b3cdca417af0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 20V, Positive-QTOF | splash10-00di-9000000000-ef69d04c66a93944dc5d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dodecadienoic acid pyrrolidide 40V, Positive-QTOF | splash10-00di-9000000000-33f3766b7ffac541e777 | 2021-09-24 | Wishart Lab | View Spectrum |
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