Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:26:43 UTC |
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Update Date | 2016-11-09 01:22:28 UTC |
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Accession Number | CHEM041397 |
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Identification |
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Common Name | 12-KETE |
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Class | Small Molecule |
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Description | An oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. |
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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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(5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid | ChEBI | (5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid | ChEBI | 12-Keto-ete | ChEBI | 12-Ketoeicosatetraenoic acid | ChEBI | 12-oxo, 5C,8C,10t,14C-20:4 | ChEBI | 12-OxoETE | ChEBI | (5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoate | Generator | (5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoate | Generator | 12-Ketoeicosatetraenoate | Generator | 12-oxo-ETE | HMDB | 12-keto-5,8,11,13-Eicosatetraenoic acid | MeSH, HMDB |
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Chemical Formula | C20H30O3 |
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Average Molecular Mass | 318.450 g/mol |
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Monoisotopic Mass | 318.219 g/mol |
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CAS Registry Number | 108437-64-5 |
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IUPAC Name | (5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid |
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Traditional Name | 12-oxo-ETE |
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SMILES | CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O |
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InChI Identifier | InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ |
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InChI Key | GURBRQGDZZKITB-VXBMJZGYSA-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 | - oxoicosatetraenoic acid (CHEBI:34151 )
- Hydroxy/hydroperoxyeicosatetraenoic acids (C14807 )
- Hydroxy/hydroperoxyeicosatetraenoic acids (LMFA03060019 )
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-5290000000-b4f5a9519f032d93d95a | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-05bf-9027000000-ef7d36c1df7f47336541 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0149000000-fd96cfe5b87094197fc0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ba-1794000000-64b3902bc632a2efd9e1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9640000000-a608db6f555f26400d4b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0019000000-1ae6503f54fc0e35ca83 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-0798000000-7067b355f19121623aee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0adl-6690000000-766e7afcd927a39e6cb0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0139000000-d1c51ee5caf5dd7d742b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ir0-5963000000-06f2f0b12a4672c79b3a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9730000000-b9659b8775bfc049fdcc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-1439000000-cb5fcad8151b9aeb919c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9842000000-2f3b4eea988fc26b4b46 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aou-9710000000-e1ab9f96eb9ad06a7ce5 | 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 | HMDB0013633 |
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FooDB ID | FDB029609 |
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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 | 4446286 |
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ChEBI ID | 34151 |
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PubChem Compound ID | 5283162 |
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Kegg Compound ID | C14807 |
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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 | |
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