Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:35 UTC |
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Update date | 2019-11-26 02:58:10 UTC |
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Primary ID | FDB002929 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2E,4E)-Decadienoic isobutylamide |
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Description | (E,E)-2,4-Decadienoic isobutylamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, (e,e)-2,4-decadienoic isobutylamide is considered to be a fatty amide. Based on a literature review very few articles have been published on (E,E)-2,4-Decadienoic isobutylamide. |
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CAS Number | 18836-52-7 |
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Structure | |
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Synonyms | Synonym | Source |
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(2E,4E)-N-Isobutyl-2,4-decadienamide | HMDB | (e,e)-N-(2-Methylpropyl)-2,4-decadienamide | HMDB | (e,e)-N-Isobutyl-2,4-decadienamide | HMDB | N-(2-Methylpropyl)-(2E,4E)-2,4-decadienamide | HMDB | N-(2-Methylpropyl)-(e,e)-2,4-decadienamide | HMDB | N-(2-Methylpropyl)-2,4-decadienamide | HMDB | N-Isobutyl-(e,e)-2,4-decadienamide | HMDB | N-Isobutyldeca-trans-2,trans-4-dienamide | HMDB | N-Isobutyldeca-trans-2-trans-4-dienamide | HMDB | Pellitorin | HMDB | Pellitorine | HMDB | Pellitorine (6ci) | HMDB | trans-Pellitorin | HMDB | (2E,4E)-N-isobutyl-2,4-decadienamide | biospider | (E,E)-N-(2-Methylpropyl)-2,4-decadienamide | biospider | (E,E)-N-Isobutyl-2,4-decadienamide | biospider | 2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)- | biospider | 2,4-Decadienamide, N-(2-methylpropyl)-, (E,E)- | biospider | 2,4-Decadienamide, N-isobutyl-, (E,E)- | biospider | N-(2-Methylpropyl)-(2e,4e)-2,4-decadienamide | HMDB | N-(2-Methylpropyl)-2,4-Decadienamide | biospider |
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Predicted Properties | |
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Chemical Formula | C14H25NO |
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IUPAC name | (Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid |
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InChI Identifier | InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+ |
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InChI Key | MAGQQZHFHJDIRE-QNRZBPGKSA-N |
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Isomeric SMILES | CCCCC\C=C/C=C/C(/O)=N/CC(C)C |
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Average Molecular Weight | 223.3544 |
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Monoisotopic Molecular Weight | 223.193614427 |
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Classification |
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Description | Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty amides |
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Direct Parent | N-acyl amines |
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Alternative Parents | |
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Substituents | - N-acyl-amine
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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 | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 75.28%; H 11.28%; N 6.27%; O 7.16% | DFC |
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Melting Point | Mp 90-95° | DFC |
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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 | (2E,4E)-Decadienoic isobutylamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pb9-8900000000-5a3ffabd7640b8a20589 | Spectrum | Predicted GC-MS | (2E,4E)-Decadienoic isobutylamide, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-6190000000-f5116065ce93702750dd | Spectrum | Predicted GC-MS | (2E,4E)-Decadienoic isobutylamide, 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-9130000000-7fae23a78251bf7bd4f7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9100000000-c9953cd30fb48a569729 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-3cc24bd9ddb8e27f4a4d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1390000000-98c5657fd3011747d0ee | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-4940000000-5a8b547d26e6bacc9226 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-9800000000-223c45153be25f9bb861 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0190000000-99a9162b378cec1750bf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-7980000000-53fc5f0ac0f6e901fbfa | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xr-9300000000-dca7a7c316587d2950ea | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-5590000000-9be25e5a3ad24d5ae560 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-479d2bb1e9e64618908d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-a6873ff8e03899bc15e0 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9542995 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11368078 |
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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 | HMDB30951 |
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CRC / DFC (Dictionary of Food Compounds) ID | CPH08-L:CPH11-H |
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EAFUS ID | 1864 |
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Dr. Duke ID | PELLITORINE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00028813 |
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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 | rw1584141 |
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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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cyclooxygenase-1 inhibitor | 50630 | A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1. | DUKE | cyclooxygenase inhibitor | 35544 | A compound or agent that combines with cyclooxygenases (EC 1.14.99.1) and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of icosanoids, prostaglandins, and thromboxanes. | 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 | Flavor | Citations |
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spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- 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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — 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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