| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 07:26:55 UTC |
|---|
| Update Date | 2016-11-09 01:16:16 UTC |
|---|
| Accession Number | CHEM020807 |
|---|
| Identification |
|---|
| Common Name | Eicosapentaenoic acid ethyl ester |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Ethyl (2Z,4Z,6Z,8Z,10Z)-icosa-2,4,6,8,10-pentaenoic acid | Generator |
|
|---|
| Chemical Formula | C22H34O2 |
|---|
| Average Molecular Mass | 330.512 g/mol |
|---|
| Monoisotopic Mass | 330.256 g/mol |
|---|
| CAS Registry Number | 73310-10-8 |
|---|
| IUPAC Name | ethyl (2Z,4Z,6Z,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate |
|---|
| Traditional Name | ethyl (2Z,4Z,6Z,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate |
|---|
| SMILES | [H]\C(CCCCCCCCC)=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])C(=O)OCC |
|---|
| InChI Identifier | InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h12-21H,3-11H2,1-2H3/b13-12-,15-14-,17-16-,19-18-,21-20- |
|---|
| InChI Key | DTEMJWLYSQBXEL-FHLCVKDKSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acid esters |
|---|
| Direct Parent | Fatty acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Fatty acid ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-1259000000-6c7c2045733aeaecf3de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000g-3491000000-23565f5d26b4dfbc60e6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-7970000000-09557d016677c0761b31 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-2059000000-37ec8fb39bb2ea260979 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003s-5095000000-bc5e67a60832a43219a1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0532-9071000000-eb0c1190ac31d3af5b4c | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 72187525 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
