Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 03:11:38 UTC |
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Update Date | 2022-11-30 20:11:26 UTC |
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HMDB ID | HMDB0299932 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) |
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Description | DG(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) 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,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) 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@@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C InChI=1S/C44H74O7/c1-4-5-23-31-40(46)33-26-21-22-27-34-41(47)32-25-18-15-16-19-28-35-43(48)50-38-42(37-45)51-44(49)36-29-20-14-12-10-8-6-7-9-11-13-17-24-30-39(2)3/h5,16,18-19,21-23,25-27,33-34,39-42,45-47H,4,6-15,17,20,24,28-32,35-38H2,1-3H3/b19-16-,22-21-,23-5-,25-18-,33-26+,34-27+/t40-,41+,42+/m1/s1 |
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Synonyms | Value | Source |
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(2S)-3-Hydroxy-2-[(17-methyloctadecanoyl)oxy]propyl (4Z,7Z,10S,11E,13Z,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid | Generator |
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Chemical Formula | C44H74O7 |
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Average Molecular Weight | 715.069 |
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Monoisotopic Molecular Weight | 714.543454723 |
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IUPAC Name | (2S)-3-hydroxy-2-[(17-methyloctadecanoyl)oxy]propyl (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate |
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Traditional Name | (2S)-3-hydroxy-2-[(17-methyloctadecanoyl)oxy]propyl (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-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@@H](O)C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C44H74O7/c1-4-5-23-31-40(46)33-26-21-22-27-34-41(47)32-25-18-15-16-19-28-35-43(48)50-38-42(37-45)51-44(49)36-29-20-14-12-10-8-6-7-9-11-13-17-24-30-39(2)3/h5,16,18-19,21-23,25-27,33-34,39-42,45-47H,4,6-15,17,20,24,28-32,35-38H2,1-3H3/b19-16-,22-21-,23-5-,25-18-,33-26+,34-27+/t40-,41+,42+/m1/s1 |
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InChI Key | NKQRXNTVSFICQS-CNDHGNOGSA-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,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) 10V, Positive-QTOF | splash10-000i-0000000900-ddd67e9d650007d07629 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) 20V, Positive-QTOF | splash10-000i-0000000900-ddd67e9d650007d07629 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) 40V, Positive-QTOF | splash10-002r-0009600100-0d227a356b41027b0053 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) 10V, Positive-QTOF | splash10-001i-0000000900-9c7b3a63ad982a9aec24 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) 20V, Positive-QTOF | splash10-066s-0009906300-7a86602c0c322b62061e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)/i-19:0/0:0) 40V, Positive-QTOF | splash10-067i-0009901700-a95c393f4181c1003f69 | 2021-10-21 | Wishart Lab | View Spectrum |
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