Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 04:10:04 UTC |
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Update Date | 2022-11-30 20:11:28 UTC |
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HMDB ID | HMDB0300064 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)) |
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Description | DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 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 | CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C InChI=1S/C43H74O6/c1-4-5-6-7-8-9-10-13-17-20-23-26-29-33-40(44)34-31-36-43(47)49-38-41(45)37-48-42(46)35-30-27-24-21-18-15-12-11-14-16-19-22-25-28-32-39(2)3/h8-9,13,17,23,26,29,33,39,41,45H,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-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-Hydroxy-3-[(18-methylnonadecanoyl)oxy]propyl (6E,8Z,11Z,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 | (2R)-2-hydroxy-3-[(18-methylnonadecanoyl)oxy]propyl (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate |
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Traditional Name | (2R)-2-hydroxy-3-[(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](O)COC(=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(44)34-31-36-43(47)49-38-41(45)37-48-42(46)35-30-27-24-21-18-15-12-11-14-16-19-22-25-28-32-39(2)3/h8-9,13,17,23,26,29,33,39,41,45H,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-/m1/s1 |
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InChI Key | UNOAMPUPQCMSSV-NIRMFBFVSA-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(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 5115.4 | Semi standard non polar | 33892256 | DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 4598.2 | Standard non polar | 33892256 | DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 5176.5 | 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(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 10V, Positive-QTOF | splash10-00kr-1326009000-0afc7a227d017da014ff | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 20V, Positive-QTOF | splash10-014j-2059002000-971ea1381a79fc387c2e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 40V, Positive-QTOF | splash10-015a-9505011000-7a87408a1839858df942 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 10V, Negative-QTOF | splash10-029i-0009004000-654d1abd98f2a8882b3e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 20V, Negative-QTOF | splash10-03y0-2029001000-a6b1edae732199d68c8f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-20:0/0:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 40V, Negative-QTOF | splash10-014i-1059000000-e0ed98e633ceef5a3d58 | 2021-10-21 | Wishart Lab | View Spectrum |
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