Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-20 07:08:47 UTC |
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Update Date | 2022-11-30 20:11:39 UTC |
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HMDB ID | HMDB0300472 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(i-22:0/0:0/20:3(8Z,11Z,14Z)-2OH(5,6)) |
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Description | (2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-hydroxypropyl 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 (2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-hydroxypropyl 20-methylhenicosanoate. |
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Structure | CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C45H82O7/c1-4-5-6-7-8-9-10-18-21-24-27-30-34-42(47)43(48)35-32-37-45(50)52-39-41(46)38-51-44(49)36-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-40(2)3/h8-9,18,21,27,30,40-43,46-48H,4-7,10-17,19-20,22-26,28-29,31-39H2,1-3H3/b9-8-,21-18-,30-27-/t41-,42?,43?/m1/s1 |
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Synonyms | Value | Source |
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(2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-hydroxypropyl 20-methylhenicosanoic acid | Generator |
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Chemical Formula | C45H82O7 |
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Average Molecular Weight | 735.144 |
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Monoisotopic Molecular Weight | 734.60605498 |
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IUPAC Name | (2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-hydroxypropyl 20-methylhenicosanoate |
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Traditional Name | (2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-hydroxypropyl 20-methylhenicosanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C45H82O7/c1-4-5-6-7-8-9-10-18-21-24-27-30-34-42(47)43(48)35-32-37-45(50)52-39-41(46)38-51-44(49)36-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-40(2)3/h8-9,18,21,27,30,40-43,46-48H,4-7,10-17,19-20,22-26,28-29,31-39H2,1-3H3/b9-8-,21-18-,30-27-/t41-,42?,43?/m1/s1 |
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InChI Key | LKLGIDLBWDYSQU-PUVPKFBKSA-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(i-22:0/0:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 10V, Positive-QTOF | splash10-014s-1114004900-758ca6a955e0e91e6bec | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-22:0/0:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 20V, Positive-QTOF | splash10-007k-6209001100-eb7d23384d7c1f7fa0ef | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-22:0/0:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 40V, Positive-QTOF | splash10-001j-9403001000-e5a45ef55b910ae21b17 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-22:0/0:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 10V, Negative-QTOF | splash10-0019-0009100400-c3ab234acb65141a8d95 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-22:0/0:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 20V, Negative-QTOF | splash10-000i-1009100100-3224f1a905f268075cc4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(i-22:0/0:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 40V, Negative-QTOF | splash10-000i-1109000000-b73b939a4d087420d580 | 2021-10-21 | Wishart Lab | View Spectrum |
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