Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:44:00 UTC |
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Update Date | 2016-11-09 01:21:18 UTC |
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Accession Number | CHEM035401 |
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Identification |
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Common Name | 14R,15S-EpETrE |
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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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14,15-EET | MeSH | 14,15-Epoxy-5,8,11-eicosatrienoic acid, (2alpha(5Z,8Z,11Z),3alpha)-isomer | MeSH | 14,15-Epoxyeicosatrienoic acid | MeSH | 14,15-Epoxy-5,8,11-eicosatrienoic acid | MeSH | 14,15-oxido-5,8,11-Eicosatrienoic acid | MeSH | (5E,8E,11E)-13-[(2R,3S)-3-Pentyloxiran-2-yl]trideca-5,8,11-trienoate | Generator |
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Chemical Formula | C20H32O3 |
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Average Molecular Mass | 320.473 g/mol |
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Monoisotopic Mass | 320.235 g/mol |
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CAS Registry Number | 98103-48-1 |
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IUPAC Name | (5E,8E,11E)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid |
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Traditional Name | (5E,8E,11E)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid |
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SMILES | [H]\C(CCCC(O)=O)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C[C@@]1([H])O[C@@]1([H])CCCCC |
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InChI Identifier | InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7+,13-10+/t18-,19+/m0/s1 |
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InChI Key | JBSCUHKPLGKXKH-JFWCGFLMSA-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
- Heterocyclic fatty acid
- Epoxy fatty acid
- Unsaturated fatty acid
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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-1139000000-d1b1217f1a0ab449ee76 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f80-9562000000-3d3cc297d6220feb4900 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f77-9610000000-5f96671d4bc0d39551c7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1029000000-03d83d003242098cb3c2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-4159000000-1192efb80c1057389be7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9120000000-19ae3bf4eecf97f7381e | 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 | 92852614 |
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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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