Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:21:16 UTC |
---|
Update Date | 2023-02-21 17:24:46 UTC |
---|
HMDB ID | HMDB0035375 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Ethyl (2E,4E,7Z)-Decatrienoate |
---|
Description | Ethyl (2E,4E,7Z)-Decatrienoate, also known as ethyl (2E,4E,7Z)-decatrienoic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl (2E,4E,7Z)-Decatrienoate. |
---|
Structure | CCOC(=O)\C=C\C=C\C\C=C/CC InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3/b6-5-,9-8+,11-10+ |
---|
Synonyms | Value | Source |
---|
Ethyl (2E,4E,7Z)-decatrienoic acid | Generator | FEMA 3832? | HMDB | Ethyl (2E,4E,7Z)-deca-2,4,7-trienoic acid | Generator |
|
---|
Chemical Formula | C12H18O2 |
---|
Average Molecular Weight | 194.2701 |
---|
Monoisotopic Molecular Weight | 194.13067982 |
---|
IUPAC Name | ethyl (2E,4E,7Z)-deca-2,4,7-trienoate |
---|
Traditional Name | ethyl (2E,4E,7Z)-deca-2,4,7-trienoate |
---|
CAS Registry Number | 28290-88-2 |
---|
SMILES | CCOC(=O)\C=C\C=C\C\C=C/CC |
---|
InChI Identifier | InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3/b6-5-,9-8+,11-10+ |
---|
InChI Key | KRCQDQXKPOKJOE-APXPRGKNSA-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 |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | |
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-4900000000-0bd0160e4069a26264fb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 10V, Positive-QTOF | splash10-0002-1900000000-a782d61299cb1af7fa84 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 20V, Positive-QTOF | splash10-052b-5900000000-56c0dad9484ee86a1f28 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 40V, Positive-QTOF | splash10-0gbc-9100000000-1d6ed956c53c28931e8b | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 10V, Negative-QTOF | splash10-0007-1900000000-f44771e7ab01e54c2289 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 20V, Negative-QTOF | splash10-0002-3900000000-a64476664091f58357a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 40V, Negative-QTOF | splash10-0002-9600000000-9d871957b045f56c762a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 10V, Positive-QTOF | splash10-00o1-9600000000-78f3f0e7c78d82267f6f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 20V, Positive-QTOF | splash10-016r-9100000000-9d29c009dbcac6e37d4f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 40V, Positive-QTOF | splash10-0ke9-9100000000-d999a59f01a39e3ff812 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 10V, Negative-QTOF | splash10-0006-0900000000-bffa380c74c6757dec04 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 20V, Negative-QTOF | splash10-0002-1900000000-82b05c81f89e89800e94 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (2E,4E,7Z)-Decatrienoate 40V, Negative-QTOF | splash10-01bc-9400000000-627ad4c7f854dd34cf0b | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
|
---|
General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
|
---|