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 17:50:06 UTC |
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Update Date | 2022-03-07 02:53:22 UTC |
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HMDB ID | HMDB0032494 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Propylene glycol mono- and diesters of fats and fatty acids |
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Description | Propylene glycol mono- and diesters of fats and fatty acids 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 Propylene glycol mono- and diesters of fats and fatty acids. |
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Structure | CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC InChI=1S/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3 |
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Synonyms | Value | Source |
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1,2-Propylene glycol, fatty acid esters | HMDB | Fatty acids, propylene glycol mono- and diesters | HMDB | Propane-1,2-diol, fatty acid esters | HMDB | Propylene glycol, fatty acid esters | HMDB | Propylene glycol, fatty acid mono- and diesters | HMDB |
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Chemical Formula | C32H62O4 |
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Average Molecular Weight | 510.8323 |
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Monoisotopic Molecular Weight | 510.464810472 |
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IUPAC Name | 1-(tetradecanoyloxy)propan-2-yl pentadecanoate |
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Traditional Name | 1-(tetradecanoyloxy)propan-2-yl pentadecanoate |
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CAS Registry Number | 107-98-2 |
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SMILES | CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3 |
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InChI Key | CCXUFFTYEJRDBY-UHFFFAOYSA-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 - Propylene glycol mono- and diesters of fats and fatty acids GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-3394400000-fda7fed440f09c12b45f | 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 - Propylene glycol mono- and diesters of fats and fatty acids 10V, Positive-QTOF | splash10-03fr-0090020000-d21f74351ba5ce5eacd4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Positive-QTOF | splash10-07f0-3491100000-f3f4cde63c16901182c1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Positive-QTOF | splash10-05q9-5933300000-32a0e8002db84a83250d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Negative-QTOF | splash10-0a6r-0090010000-0f1b60884075fda9b2d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Negative-QTOF | splash10-056r-1090000000-f7fee0b17f204c6cc61a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Negative-QTOF | splash10-056u-4290000000-f9f0a29ad67a43d9c3e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Negative-QTOF | splash10-0aor-0090030000-4ddce9537115c1be71a5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Negative-QTOF | splash10-014i-0090000000-1dbd216212a7192a9df1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Negative-QTOF | splash10-004l-1090000000-8aed4592bdae34247f20 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Positive-QTOF | splash10-03di-5290170000-ef5aa51c51a0031e22ee | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Positive-QTOF | splash10-0cdu-9480110000-16c428861d5260603e3d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Positive-QTOF | splash10-0a4l-9110000000-3ca62c96aef017eeddaf | 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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