Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 05:47:51 UTC |
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Update Date | 2022-11-30 20:11:34 UTC |
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HMDB ID | HMDB0300289 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(18:1(12Z)-2OH(9,10)/0:0/i-21:0) |
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Description | (2S)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-hydroxypropyl 19-methylicosanoate belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review very few articles have been published on (2S)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-hydroxypropyl 19-methylicosanoate. |
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Structure | CCCCC\C=C/C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC(C)C InChI=1S/C42H80O7/c1-4-5-6-7-21-26-31-39(44)40(45)32-27-22-19-24-29-34-42(47)49-36-38(43)35-48-41(46)33-28-23-18-16-14-12-10-8-9-11-13-15-17-20-25-30-37(2)3/h21,26,37-40,43-45H,4-20,22-25,27-36H2,1-3H3/b26-21-/t38-,39+,40+/m0/s1 |
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Synonyms | Value | Source |
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(2S)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-hydroxypropyl 19-methylicosanoic acid | Generator |
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Chemical Formula | C42H80O7 |
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Average Molecular Weight | 697.095 |
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Monoisotopic Molecular Weight | 696.590404916 |
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IUPAC Name | (2S)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-hydroxypropyl 19-methylicosanoate |
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Traditional Name | (2S)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-hydroxypropyl 19-methylicosanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C42H80O7/c1-4-5-6-7-21-26-31-39(44)40(45)32-27-22-19-24-29-34-42(47)49-36-38(43)35-48-41(46)33-28-23-18-16-14-12-10-8-9-11-13-15-17-20-25-30-37(2)3/h21,26,37-40,43-45H,4-20,22-25,27-36H2,1-3H3/b26-21-/t38-,39+,40+/m0/s1 |
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InChI Key | GBLYJGSQZAGWOF-BDSPMKIHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Diradylglycerols |
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Direct Parent | 1,3-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,3-acyl-sn-glycerol
- Fatty alcohol
- Fatty acid ester
- Fatty acyl
- 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(18:1(12Z)-2OH(9,10)/0:0/i-21:0) 10V, Positive-QTOF | splash10-01ta-1002019000-2e0e5d826ac0da21f35b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:1(12Z)-2OH(9,10)/0:0/i-21:0) 20V, Positive-QTOF | splash10-0bu0-6419114000-f65bab4744f52c00a062 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:1(12Z)-2OH(9,10)/0:0/i-21:0) 40V, Positive-QTOF | splash10-0a59-9202000000-a5e3940fec4a848c4ea0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:1(12Z)-2OH(9,10)/0:0/i-21:0) 10V, Negative-QTOF | splash10-002b-0009004000-650f41e102f8f2e81a54 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:1(12Z)-2OH(9,10)/0:0/i-21:0) 20V, Negative-QTOF | splash10-004j-1009001000-23a298167ea63d264657 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:1(12Z)-2OH(9,10)/0:0/i-21:0) 40V, Negative-QTOF | splash10-0229-1569000000-1ad5fd48c53b784f37ee | 2021-10-21 | Wishart Lab | View Spectrum |
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