| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:31 UTC |
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| Update date | 2019-11-26 03:07:56 UTC |
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| Primary ID | FDB013077 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 13-Oxo-9,11-tridecadienoic acid |
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| Description | 13-Oxo-9,11-tridecadienoic acid 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. Based on a literature review a small amount of articles have been published on 13-Oxo-9,11-tridecadienoic acid. |
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| CAS Number | 125407-60-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C13H20O3 |
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| IUPAC name | (9E,11E)-13-oxotrideca-9,11-dienoic acid |
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| InChI Identifier | InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h4,6,8,10,12H,1-3,5,7,9,11H2,(H,15,16)/b6-4+,10-8+ |
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| InChI Key | XHDHWGKEDVWKAN-ONNLMXTPSA-N |
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| Isomeric SMILES | OC(=O)CCCCCCC\C=C\C=C\C=O |
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| Average Molecular Weight | 224.2961 |
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| Monoisotopic Molecular Weight | 224.141244506 |
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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
- Unsaturated fatty acid
- Straight chain fatty acid
- Enal
- Alpha,beta-unsaturated aldehyde
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 |
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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 | 13-Oxo-9,11-tridecadienoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002e-7900000000-844d83486b46b23ce3b6 | Spectrum | | Predicted GC-MS | 13-Oxo-9,11-tridecadienoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00vs-6910000000-266b724fa886536a075b | Spectrum | | Predicted GC-MS | 13-Oxo-9,11-tridecadienoic acid, 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 | splash10-056r-0490000000-0d40f6685c2da4634f9f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-3930000000-2ab7f2ac93e410168a22 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0avl-9600000000-97b9b088ad48fd873ad2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0190000000-cfe256849c5e58ed2cef | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-2690000000-fe3097e01f1f9fef7a67 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9300000000-345f18f38b015d6ba97b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0190000000-e63937f65b277b11f731 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-2890000000-43d050055e08f15f69d5 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9300000000-ad10905639ea24ebb416 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002s-7920000000-c83521b39eb54eca4804 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-069v-9300000000-2d1e8e493c94ee3935dd | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-015c-9200000000-2d6282dfb053c5705996 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 9282135 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 11106999 |
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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 | HMDB34564 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HOH31-J:HOH31-J |
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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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