Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 06:51:41 UTC |
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Update Date | 2022-11-30 20:11:38 UTC |
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HMDB ID | HMDB0300433 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(20:4(5Z,7E,11Z,14Z)-OH(9)/0:0/i-22:0) |
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Description | (2S)-2-hydroxy-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoate belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review very few articles have been published on (2S)-2-hydroxy-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoate. |
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Structure | CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C45H80O6/c1-4-5-6-7-8-17-21-25-30-35-42(46)36-31-26-23-28-33-38-45(49)51-40-43(47)39-50-44(48)37-32-27-22-19-16-14-12-10-9-11-13-15-18-20-24-29-34-41(2)3/h8,17,23,25-26,30-31,36,41-43,46-47H,4-7,9-16,18-22,24,27-29,32-35,37-40H2,1-3H3/b17-8-,26-23+,30-25-,36-31-/t42?,43-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-Hydroxy-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoic acid | Generator |
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Chemical Formula | C45H80O6 |
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Average Molecular Weight | 717.129 |
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Monoisotopic Molecular Weight | 716.595490296 |
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IUPAC Name | (2S)-2-hydroxy-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoate |
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Traditional Name | (2S)-2-hydroxy-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C45H80O6/c1-4-5-6-7-8-17-21-25-30-35-42(46)36-31-26-23-28-33-38-45(49)51-40-43(47)39-50-44(48)37-32-27-22-19-16-14-12-10-9-11-13-15-18-20-24-29-34-41(2)3/h8,17,23,25-26,30-31,36,41-43,46-47H,4-7,9-16,18-22,24,27-29,32-35,37-40H2,1-3H3/b17-8-,26-23+,30-25-,36-31-/t42?,43-/m0/s1 |
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InChI Key | DIPXHQOFOUFDEJ-GMGVWCCWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Diradylglycerols |
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Direct Parent | 1,3-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,3-acyl-sn-glycerol
- Fatty alcohol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | Not Available |
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Role | Not Available |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,7E,11Z,14Z)-OH(9)/0:0/i-22:0) 10V, Positive-QTOF | splash10-0002-0104009300-eacae3404ed90758a5e6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,7E,11Z,14Z)-OH(9)/0:0/i-22:0) 20V, Positive-QTOF | splash10-006t-3119014000-724af17c7510bc219316 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,7E,11Z,14Z)-OH(9)/0:0/i-22:0) 40V, Positive-QTOF | splash10-0536-9102002000-4db9757b257ffea98238 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,7E,11Z,14Z)-OH(9)/0:0/i-22:0) 10V, Negative-QTOF | splash10-014r-0009100300-92dc52ceb0367b585604 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,7E,11Z,14Z)-OH(9)/0:0/i-22:0) 20V, Negative-QTOF | splash10-00ri-1009000100-f269e6919baad39eb9cb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,7E,11Z,14Z)-OH(9)/0:0/i-22:0) 40V, Negative-QTOF | splash10-0i00-0149000000-d666e8c95882e5a2492b | 2021-10-21 | Wishart Lab | View Spectrum |
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