Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:29:52 UTC |
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Update Date | 2022-03-07 02:56:05 UTC |
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HMDB ID | HMDB0039131 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl (Z,Z)-5,8-tetradecadienoate |
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Description | Ethyl (Z,Z)-5,8-tetradecadienoate 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 (Z,Z)-5,8-tetradecadienoate. |
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Structure | CCCCC\C=C/C\C=C\CCCC(=O)OCC InChI=1S/C16H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h8-9,11-12H,3-7,10,13-15H2,1-2H3/b9-8-,12-11+ |
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Synonyms | Value | Source |
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Ethyl (Z,Z)-5,8-tetradecadienoic acid | Generator | Ethyl (5E,8Z)-tetradeca-5,8-dienoic acid | Generator |
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Chemical Formula | C16H28O2 |
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Average Molecular Weight | 252.3923 |
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Monoisotopic Molecular Weight | 252.20893014 |
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IUPAC Name | ethyl (5E,8Z)-tetradeca-5,8-dienoate |
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Traditional Name | ethyl (5E,8Z)-tetradeca-5,8-dienoate |
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CAS Registry Number | 28369-25-7 |
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SMILES | CCCCC\C=C/C\C=C\CCCC(=O)OCC |
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InChI Identifier | InChI=1S/C16H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h8-9,11-12H,3-7,10,13-15H2,1-2H3/b9-8-,12-11+ |
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InChI Key | UHRNCGFBWFZBLC-UONSLQGUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid 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
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.091 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fs-5920000000-902276c7959849f55acd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 10V, Positive-QTOF | splash10-0udi-1290000000-090670859f3018db95b2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 20V, Positive-QTOF | splash10-0q4j-9850000000-752dfb7a7c1dfb9f8c77 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 40V, Positive-QTOF | splash10-052f-9400000000-27cce9fe3ddcee5c5621 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 10V, Negative-QTOF | splash10-0zfr-1090000000-bf2113789a5af15080ce | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 20V, Negative-QTOF | splash10-0pba-4190000000-c3a84822662ecfec9490 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 40V, Negative-QTOF | splash10-054p-9220000000-d52dbb4748511614666d | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 10V, Negative-QTOF | splash10-0a4i-0090000000-a4e87a4656f3e6ffd0e3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 20V, Negative-QTOF | splash10-0a4i-2190000000-d4b90d3c1471ae6748d4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 40V, Negative-QTOF | splash10-0006-9110000000-c91ac372c98cc1e8193e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 10V, Positive-QTOF | splash10-0zgi-7950000000-cc8028e8899b260c24e6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 20V, Positive-QTOF | splash10-05o4-9200000000-bc90176121b856b9445e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (Z,Z)-5,8-tetradecadienoate 40V, Positive-QTOF | splash10-067l-9000000000-e0131af383251ef016e1 | 2021-09-22 | Wishart Lab | View Spectrum |
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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.
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