Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 06:39:43 UTC |
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Update Date | 2022-11-30 20:11:37 UTC |
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HMDB ID | HMDB0300405 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(20:4(5Z,8Z,11Z,14Z)-OH(19S)/0:0/i-22:0) |
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Description | (2S)-2-hydroxy-3-{[(8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (2S)-2-hydroxy-3-{[(8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoate. |
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Structure | CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](C)O InChI=1S/C45H80O6/c1-41(2)35-31-27-23-19-15-11-7-4-5-9-13-17-21-25-29-33-37-44(48)50-39-43(47)40-51-45(49)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-42(3)46/h8,10,12,14,20,22,24,26,41-43,46-47H,4-7,9,11,13,15-19,21,23,25,27-40H2,1-3H3/b12-8-,14-10-,24-20-,26-22-/t42-,43+/m1/s1 |
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Synonyms | Value | Source |
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(2S)-2-Hydroxy-3-{[(8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoic acid | Generator |
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Chemical Formula | C45H80O6 |
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Average Molecular Weight | 717.129 |
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Monoisotopic Molecular Weight | 716.595490296 |
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IUPAC Name | (2S)-2-hydroxy-3-{[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoate |
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Traditional Name | (2S)-2-hydroxy-3-{[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propyl 20-methylhenicosanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](C)O |
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InChI Identifier | InChI=1S/C45H80O6/c1-41(2)35-31-27-23-19-15-11-7-4-5-9-13-17-21-25-29-33-37-44(48)50-39-43(47)40-51-45(49)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-42(3)46/h8,10,12,14,20,22,24,26,41-43,46-47H,4-7,9,11,13,15-19,21,23,25,27-40H2,1-3H3/b12-8-,14-10-,24-20-,26-22-/t42-,43+/m1/s1 |
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InChI Key | XCMXVHGZDCWVGG-DHQQLUTNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Diradylglycerol
- Diacylglycerol
- 1,3-acyl-sn-glycerol
- Glycerolipid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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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(20:4(5Z,8Z,11Z,14Z)-OH(19S)/0:0/i-22:0) 10V, Positive-QTOF | splash10-014j-6206018900-1cb617ce1e91b7e1cae5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,8Z,11Z,14Z)-OH(19S)/0:0/i-22:0) 20V, Positive-QTOF | splash10-0002-1019000000-03e60dc22128d575bd12 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,8Z,11Z,14Z)-OH(19S)/0:0/i-22:0) 40V, Positive-QTOF | splash10-0002-2209000000-54ef969a12909eaa8461 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,8Z,11Z,14Z)-OH(19S)/0:0/i-22:0) 10V, Negative-QTOF | splash10-014i-0009000500-d601f193770e44e83809 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,8Z,11Z,14Z)-OH(19S)/0:0/i-22:0) 20V, Negative-QTOF | splash10-014i-3009000100-29491408b26af2b68a1e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(20:4(5Z,8Z,11Z,14Z)-OH(19S)/0:0/i-22:0) 40V, Negative-QTOF | splash10-00kr-3009000000-77c3e5bd79a5ef3aa5e6 | 2021-10-21 | Wishart Lab | View Spectrum |
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