| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-08-06 05:38:44 UTC |
|---|
| Update Date | 2016-08-06 20:10:17 UTC |
|---|
| Lmdb | LMDB00998 |
|---|
| Secondary Accession Numbers | None |
|---|
| Metabolite Identification |
|---|
| Common Name | 11E, 13E-Octadecadienoic acid |
|---|
| Description | 11,13-Octadecadienoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. 11,13-Octadecadienoic acid is a weakly acidic compound (based on its pKa). |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 11,13-Octadecadienoate | Generator | | 11E, 13E-Octadecadienoate | Generator |
|
|---|
| Chemical Formula | C18H32O2 |
|---|
| Average Molecular Weight | 280.452 |
|---|
| Monoisotopic Molecular Weight | 280.24023027 |
|---|
| IUPAC Name | (11E,13E)-octadeca-11,13-dienoic acid |
|---|
| Traditional Name | (11E,13E)-octadeca-11,13-dienoic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H]\C(CCCC)=C(\[H])/C(/[H])=C(\[H])CCCCCCCCCC(O)=O |
|---|
| InChI Identifier | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-8H,2-4,9-17H2,1H3,(H,19,20)/b6-5+,8-7+ |
|---|
| InChI Key | JGFMXQLVWUGIPI-BSWSSELBSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Lineolic acids and derivatives |
|---|
| Direct Parent | Lineolic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Octadecanoid
- Long-chain fatty acid
- Fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- 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 |
|---|
| Ontology |
|---|
| Status | Detected but not Quantified |
|---|
| Origin | Not Available |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-1f1124ca202484a67691 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02g9-6490000000-500c9a1d2e3c223a2df1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-8930000000-f6b150b9f5d5b5464232 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-f1e9e4b543f7d4f48bf8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ti-0090000000-8c613a841d1ad116b825 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9130000000-8d6f643c7e5df0a649e6 | Spectrum |
|
|---|
