Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 04:29:53 UTC |
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Update Date | 2022-11-30 20:11:29 UTC |
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HMDB ID | HMDB0300109 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/0:0/i-20:0) |
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Description | DG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/0:0/i-20:0) 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. It is involved in the phospholipid metabolic pathway. |
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Structure | CC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C InChI=1S/C45H76O7/c1-4-5-24-32-41(46)33-26-20-16-14-17-21-27-34-42(47)35-28-23-30-37-45(50)52-39-43(48)38-51-44(49)36-29-22-18-13-11-9-7-6-8-10-12-15-19-25-31-40(2)3/h5,16-17,20-21,24,26-28,33-35,40-43,46-48H,4,6-15,18-19,22-23,25,29-32,36-39H2,1-3H3/b20-16-,21-17-,24-5-,33-26+,34-27+,35-28-/t41-,42-,43+/m1/s1 |
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Synonyms | Value | Source |
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(2S)-2-Hydroxy-3-[(18-methylnonadecanoyl)oxy]propyl (5Z,7S,8E,10Z,13Z,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid | Generator |
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Chemical Formula | C45H76O7 |
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Average Molecular Weight | 729.096 |
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Monoisotopic Molecular Weight | 728.559104787 |
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IUPAC Name | (2S)-2-hydroxy-3-[(18-methylnonadecanoyl)oxy]propyl (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate |
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Traditional Name | (2S)-2-hydroxy-3-[(18-methylnonadecanoyl)oxy]propyl (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate |
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CAS Registry Number | Not Available |
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SMILES | CC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C45H76O7/c1-4-5-24-32-41(46)33-26-20-16-14-17-21-27-34-42(47)35-28-23-30-37-45(50)52-39-43(48)38-51-44(49)36-29-22-18-13-11-9-7-6-8-10-12-15-19-25-31-40(2)3/h5,16-17,20-21,24,26-28,33-35,40-43,46-48H,4,6-15,18-19,22-23,25,29-32,36-39H2,1-3H3/b20-16-,21-17-,24-5-,33-26+,34-27+,35-28-/t41-,42-,43+/m1/s1 |
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InChI Key | MWIOSTYLTHSNJO-FXPFMUSKSA-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(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/0:0/i-20:0) 10V, Positive-QTOF | splash10-03dl-0112107900-e1ed1d91fd2c8966aa5c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/0:0/i-20:0) 20V, Positive-QTOF | splash10-00kg-0137009200-7275623cec56a28b3ed5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/0:0/i-20:0) 40V, Positive-QTOF | splash10-066r-4610219000-556913ed4c4183c60421 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/0:0/i-20:0) 10V, Negative-QTOF | splash10-06vr-1009100400-8adfac11782d750f6564 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/0:0/i-20:0) 20V, Negative-QTOF | splash10-08fu-1019101200-ba58469864cd92756296 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/0:0/i-20:0) 40V, Negative-QTOF | splash10-0006-0019000000-e2e17c447e27ffb28e53 | 2021-10-21 | Wishart Lab | View Spectrum |
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