Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 04:09:38 UTC |
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Update Date | 2022-11-30 20:11:28 UTC |
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HMDB ID | HMDB0300063 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) |
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Description | DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway. |
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Structure | CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C InChI=1S/C43H74O6/c1-4-5-6-7-8-9-10-13-17-20-23-26-29-33-40(45)34-31-36-42(46)48-38-41(37-44)49-43(47)35-30-27-24-21-18-15-12-11-14-16-19-22-25-28-32-39(2)3/h8-9,13,17,23,26,29,33,39,41,44H,4-7,10-12,14-16,18-22,24-25,27-28,30-32,34-38H2,1-3H3/b9-8-,17-13-,26-23-,33-29+/t41-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-3-Hydroxy-2-[(18-methylnonadecanoyl)oxy]propyl (8Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid | Generator |
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Chemical Formula | C43H74O6 |
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Average Molecular Weight | 687.059 |
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Monoisotopic Molecular Weight | 686.548540103 |
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IUPAC Name | (2S)-3-hydroxy-2-[(18-methylnonadecanoyl)oxy]propyl (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate |
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Traditional Name | (2S)-3-hydroxy-2-[(18-methylnonadecanoyl)oxy]propyl (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C43H74O6/c1-4-5-6-7-8-9-10-13-17-20-23-26-29-33-40(45)34-31-36-42(46)48-38-41(37-44)49-43(47)35-30-27-24-21-18-15-12-11-14-16-19-22-25-28-32-39(2)3/h8-9,13,17,23,26,29,33,39,41,44H,4-7,10-12,14-16,18-22,24-25,27-28,30-32,34-38H2,1-3H3/b9-8-,17-13-,26-23-,33-29+/t41-/m0/s1 |
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InChI Key | ORYKMZDHFAAJEM-FJSHNTISSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)OC[C@H](CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C | 5096.0 | Semi standard non polar | 33892256 | DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)OC[C@H](CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C | 4562.3 | Standard non polar | 33892256 | DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)OC[C@H](CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C | 5161.2 | Standard polar | 33892256 |
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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(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) 10V, Positive-QTOF | splash10-0a4i-0000000900-d34c9fa3866a39ae1372 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) 20V, Positive-QTOF | splash10-0a4i-0000000900-d34c9fa3866a39ae1372 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) 40V, Positive-QTOF | splash10-0007-0009000000-a73b7fa5d751476dfe41 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) 10V, Positive-QTOF | splash10-0udi-0000000900-3cea1ee7268846b55225 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) 20V, Positive-QTOF | splash10-016r-0009003000-6b2f9ca20b1e6a57ca5b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(6E,8Z,11Z,14Z)+=O(5)/i-20:0/0:0) 40V, Positive-QTOF | splash10-0gdi-0009001300-8c0e12cab449de6aa5a8 | 2021-10-21 | Wishart Lab | View Spectrum |
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