Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:40:41 UTC |
---|
Update Date | 2022-03-07 02:52:48 UTC |
---|
HMDB ID | HMDB0031051 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Ethyl 2E,4Z-hexadecadienoate |
---|
Description | Ethyl 2E,4Z-hexadecadienoate 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,4Z-hexadecadienoate. |
---|
Structure | CCCCCCCCCCC\C=C/C=C/C(=O)OCC InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h14-17H,3-13H2,1-2H3/b15-14-,17-16+ |
---|
Synonyms | Value | Source |
---|
Ethyl 2E,4Z-hexadecadienoic acid | Generator | Ethyl (2E,4Z)-hexadeca-2,4-dienoic acid | HMDB |
|
---|
Chemical Formula | C18H32O2 |
---|
Average Molecular Weight | 280.4455 |
---|
Monoisotopic Molecular Weight | 280.240230268 |
---|
IUPAC Name | ethyl (2E,4Z)-hexadeca-2,4-dienoate |
---|
Traditional Name | ethyl (2E,4Z)-hexadeca-2,4-dienoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCC\C=C/C=C/C(=O)OCC |
---|
InChI Identifier | InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h14-17H,3-13H2,1-2H3/b15-14-,17-16+ |
---|
InChI Key | QUHRGXQJTPAPQQ-PEMGLXIVSA-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 | 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 2E,4Z-hexadecadienoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-052o-9660000000-090e6622f5a4f6c01ce4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 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,4Z-hexadecadienoate 10V, Positive-QTOF | splash10-001i-1290000000-b18858b6e140ff9c1b06 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 20V, Positive-QTOF | splash10-000g-4960000000-67a7957b1e9daf9c6174 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 40V, Positive-QTOF | splash10-052f-9810000000-319983d039a543978232 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 10V, Negative-QTOF | splash10-0059-1090000000-d9f727f4d8a415c05d73 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 20V, Negative-QTOF | splash10-003s-3090000000-22f9f257a2134f375099 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 40V, Negative-QTOF | splash10-0535-9160000000-45643a333707b1ddcb66 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 10V, Positive-QTOF | splash10-001r-1490000000-199b432c28315e6c3154 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 20V, Positive-QTOF | splash10-05as-9740000000-a8afc6a04b6ba227a885 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 40V, Positive-QTOF | splash10-05ne-9100000000-05dae46ff2b311857883 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 10V, Negative-QTOF | splash10-001i-0090000000-b982ab9ee8ea4bbe4d95 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 20V, Negative-QTOF | splash10-001i-2190000000-0b0244e91200d5cb0d16 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2E,4Z-hexadecadienoate 40V, Negative-QTOF | splash10-0006-9340000000-5fab7d116960ae7b5f87 | 2021-09-25 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB003047 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 30776876 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 88834028 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 170095 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
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.
|
---|