Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:50:00 UTC |
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Update Date | 2022-03-07 02:53:22 UTC |
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HMDB ID | HMDB0032475 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Polyoxyethylene dioleate |
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Description | Polyoxyethylene dioleate, also known as dioleoyl ethylene glycol or doleg, 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 significant number of articles have been published on Polyoxyethylene dioleate. |
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Structure | CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18- |
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Synonyms | Value | Source |
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Polyoxyethylene dioleic acid | Generator | 2-[(9Z)-Octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoic acid | HMDB | Dioleoyl ethylene glycol | HMDB | DOlEG | HMDB |
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Chemical Formula | C38H70O4 |
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Average Molecular Weight | 590.96 |
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Monoisotopic Molecular Weight | 590.527410728 |
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IUPAC Name | 2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate |
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Traditional Name | 2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate |
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CAS Registry Number | 9005-07-6 |
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SMILES | CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC |
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InChI Identifier | InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18- |
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InChI Key | NKSOSPOXQKNIKJ-CLFAGFIQSA-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
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- 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 | Not Available | Not Available | 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 - Polyoxyethylene dioleate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pvr-4394200000-b4eed278d2603a04ca6a | 2017-09-01 | 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 - Polyoxyethylene dioleate 10V, Positive-QTOF | splash10-00kf-0095080000-56d82c9fac9cd3bae753 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 20V, Positive-QTOF | splash10-01b9-2292110000-30aa64eef02d8247672a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 40V, Positive-QTOF | splash10-00y0-2390210000-801e414eb1939854d140 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 10V, Negative-QTOF | splash10-01q0-0091040000-4177571f036369c18de3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 20V, Negative-QTOF | splash10-03ei-0092010000-f85efefae183c03d6568 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 40V, Negative-QTOF | splash10-03el-3090000000-8bf6bc91460d350e5327 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 10V, Positive-QTOF | splash10-0006-1225190000-dc8dc10c58a58ca243a8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 20V, Positive-QTOF | splash10-0a6u-7539430000-8dffc19c0496a1a1ec76 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 40V, Positive-QTOF | splash10-054o-9102110000-bbb8cc3d22b34fe7ccbf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 10V, Negative-QTOF | splash10-000j-0092060000-4aadacfce34c6440f5b5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 20V, Negative-QTOF | splash10-01p5-2092010000-d858de729f3f8c05bd2d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 40V, Negative-QTOF | splash10-05ai-4092000000-01ce7ecdca2eadfe0068 | 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 ]
- (). EAFUS: Everything Added to Food in the United States.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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