Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 04:37:39 UTC |
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Update Date | 2022-11-30 20:11:30 UTC |
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HMDB ID | HMDB0300127 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/i-20:0/0:0) |
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Description | DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/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(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/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 | CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C InChI=1S/C45H76O6/c1-4-5-6-7-8-9-10-13-17-20-23-26-30-35-42(47)36-31-28-33-37-44(48)50-40-43(39-46)51-45(49)38-32-27-24-21-18-15-12-11-14-16-19-22-25-29-34-41(2)3/h5-6,8-9,13,17,23,26,28,30-31,35,41-43,46-47H,4,7,10-12,14-16,18-22,24-25,27,29,32-34,36-40H2,1-3H3/b6-5-,9-8-,17-13-,26-23-,31-28-,35-30-/t42?,43-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-3-Hydroxy-2-[(18-methylnonadecanoyl)oxy]propyl (4Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoic acid | Generator |
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Chemical Formula | C45H76O6 |
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Average Molecular Weight | 713.097 |
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Monoisotopic Molecular Weight | 712.564190167 |
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IUPAC Name | (2S)-3-hydroxy-2-[(18-methylnonadecanoyl)oxy]propyl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate |
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Traditional Name | (2S)-3-hydroxy-2-[(18-methylnonadecanoyl)oxy]propyl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate |
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CAS Registry Number | Not Available |
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SMILES | CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C45H76O6/c1-4-5-6-7-8-9-10-13-17-20-23-26-30-35-42(47)36-31-28-33-37-44(48)50-40-43(39-46)51-45(49)38-32-27-24-21-18-15-12-11-14-16-19-22-25-29-34-41(2)3/h5-6,8-9,13,17,23,26,28,30-31,35,41-43,46-47H,4,7,10-12,14-16,18-22,24-25,27,29,32-34,36-40H2,1-3H3/b6-5-,9-8-,17-13-,26-23-,31-28-,35-30-/t42?,43-/m0/s1 |
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InChI Key | PCXBJEBWRFSXGZ-QLXYODMLSA-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 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(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/i-20:0/0:0) 10V, Positive-QTOF | splash10-000i-0000000900-3f1e8cc248b95931c449 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/i-20:0/0:0) 20V, Positive-QTOF | splash10-000i-0000000900-3f1e8cc248b95931c449 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/i-20:0/0:0) 40V, Positive-QTOF | splash10-00do-0009600100-7359d4bbef4aef3e9d74 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/i-20:0/0:0) 10V, Positive-QTOF | splash10-001i-0000000900-c42604e4089b21199180 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/i-20:0/0:0) 20V, Positive-QTOF | splash10-0vi1-0009906300-4d7808189ba08a6efa36 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/i-20:0/0:0) 40V, Positive-QTOF | splash10-0vir-0009901700-62123d032e5627b2d31f | 2021-10-21 | Wishart Lab | View Spectrum |
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