| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 17:13:53 UTC |
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| Update Date | 2016-11-09 01:22:05 UTC |
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| Accession Number | CHEM039499 |
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| Identification |
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| Common Name | 5-KETE |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 5-oxo-6,8,11,14-Eicosatetraenoate | Generator | | 5-Keto-6,8,11,14-eicosatetraenoic acid | MeSH | | 5-oxo-Eicosatetraenoate | MeSH | | 5-oxo-6,8,11,14-ETE | MeSH | | 5-KETE | MeSH | | 5-oxo-6,8,11,14-Eicosatetraenoic acid, e,Z,Z,Z isomer | MeSH | | 5-OxoETE | MeSH | | 5-oxo-6,8,11,14-Eicosatetraenoic acid | MeSH |
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| Chemical Formula | C20H30O3 |
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| Average Molecular Mass | 318.457 g/mol |
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| Monoisotopic Mass | 318.219 g/mol |
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| CAS Registry Number | 126432-17-5 |
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| IUPAC Name | (6E,8E,11E,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid |
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| Traditional Name | (6E,8E,11E,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid |
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| SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])\C(\[H])=C(/[H])C(=O)CCCC(O)=O |
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| InChI Identifier | InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9+,13-12+,16-14+ |
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| InChI Key | MEASLHGILYBXFO-SSTLJLGOSA-N |
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| Chemical Taxonomy |
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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
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0139000000-56d3e500a2215f16ddba | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ul9-7893000000-727e9d44a9c7ab519218 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-7960000000-37f98d79ab7f0d5747bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0049000000-8a20eefad5150c79b650 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-1093000000-57fbe7ca052d52fe8cbb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-8190000000-ad8a838b30e7500809fa | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5353355 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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