Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 17:36:57 UTC |
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Update date | 2020-04-21 18:02:35 UTC |
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Primary ID | FDB112191 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | A-12(13)-EpODE |
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Description | A-12(13)-EpODE, also known as α-12(13)-epode, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, a-12(13)-epode is considered to be an octadecanoid. Based on a literature review very few articles have been published on A-12(13)-EpODE. |
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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 | C18H30O3 |
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IUPAC name | (9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid |
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InChI Identifier | InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8- |
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InChI Key | BKKGUKSHPCTUGE-OOHFSOINSA-N |
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Isomeric SMILES | CC\C=C/CC1OC1C\C=C/CCCCCCCC(O)=O |
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Average Molecular Weight | 294.429 |
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Monoisotopic Molecular Weight | 294.219494826 |
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Classification |
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Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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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 acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Epoxy fatty acid
- Heterocyclic fatty acid
- Unsaturated fatty acid
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- 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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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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Predicted GC-MS | A-12(13)-EpODE, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-02tc-7950000000-dda191945caa8bcf41a7 | Spectrum | Predicted GC-MS | A-12(13)-EpODE, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0nbi-9681000000-8d35e03bf69af8748fe3 | Spectrum | Predicted GC-MS | A-12(13)-EpODE, 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 | splash10-004j-1190000000-bb8282aac00ec43ab391 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00o9-8940000000-b135fa64729a06f3ea90 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f79-9600000000-672567c696e970d1703e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-c23081a8e977dcc3b3b1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002g-2190000000-e076bb9fa0bcd7ba6334 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9200000000-e2e1b7799db3058025cf | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-20bc933fe6fab9125e27 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-0190000000-6bf4c35e4fa5bfda854f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9420000000-73143bde1ecd895ef96a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056s-1390000000-4e80aacb73c5e684221d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9750000000-81b0957230e8b25781ab | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aru-9200000000-32918c251d41d5f55a89 | 2021-09-22 | 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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