Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 04:56:30 UTC |
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Update Date | 2022-11-30 20:11:31 UTC |
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HMDB ID | HMDB0300171 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-21:0/0:0) |
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Description | (2S)-1-hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propan-2-yl 19-methylicosanoate belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review very few articles have been published on (2S)-1-hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propan-2-yl 19-methylicosanoate. |
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Structure | CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C InChI=1S/C44H78O6/c1-4-5-27-33-41-42(50-41)34-29-24-20-16-13-14-17-21-25-30-35-43(46)48-38-40(37-45)49-44(47)36-31-26-22-18-12-10-8-6-7-9-11-15-19-23-28-32-39(2)3/h13,16-17,21,24,29,39-42,45H,4-12,14-15,18-20,22-23,25-28,30-38H2,1-3H3/b16-13-,21-17-,29-24-/t40-,41?,42?/m0/s1 |
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Synonyms | Value | Source |
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(2S)-1-Hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propan-2-yl 19-methylicosanoic acid | Generator |
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Chemical Formula | C44H78O6 |
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Average Molecular Weight | 703.102 |
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Monoisotopic Molecular Weight | 702.579840232 |
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IUPAC Name | (2S)-1-hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propan-2-yl 19-methylicosanoate |
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Traditional Name | (2S)-1-hydroxy-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propan-2-yl 19-methylicosanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C44H78O6/c1-4-5-27-33-41-42(50-41)34-29-24-20-16-13-14-17-21-25-30-35-43(46)48-38-40(37-45)49-44(47)36-31-26-22-18-12-10-8-6-7-9-11-15-19-23-28-32-39(2)3/h13,16-17,21,24,29,39-42,45H,4-12,14-15,18-20,22-23,25-28,30-38H2,1-3H3/b16-13-,21-17-,29-24-/t40-,41?,42?/m0/s1 |
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InChI Key | SMJWOPAANWYJDE-PQBRYHNDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
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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 | 1,2-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,2-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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(20:3(5Z,8Z,11Z)-O(14R,15S)/i-21:0/0:0) 10V, Positive-QTOF | splash10-004i-0000000900-b355ac58acbc2ba8d082 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-21:0/0:0) 20V, Positive-QTOF | splash10-004i-0000000900-b355ac58acbc2ba8d082 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-21:0/0:0) 40V, Positive-QTOF | splash10-052b-0009600100-b2f4e0a64a3efb0d8035 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-21:0/0:0) 10V, Positive-QTOF | splash10-00di-0000000900-21f2616a424a23800903 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-21:0/0:0) 20V, Positive-QTOF | splash10-0069-0009003100-522126760aafe0182633 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-21:0/0:0) 40V, Positive-QTOF | splash10-00cr-0009000300-01d647d468f7a46ec2cd | 2021-10-21 | Wishart Lab | View Spectrum |
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