Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-09-18 04:42:53 UTC |
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Update Date | 2022-11-30 20:09:14 UTC |
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HMDB ID | HMDB0294913 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0) |
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Description | DG(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/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(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway. |
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Structure | CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C36H60O6/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-27-33(38)28-26-30-36(40)42-34(31-37)32-41-35(39)29-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,24,27,34,37H,3-10,12,14-15,18-19,21,23,25-26,28-32H2,1-2H3/b13-11-,17-16-,22-20-,27-24+/t34-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-1-Hydroxy-3-(tridecanoyloxy)propan-2-yl (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid | HMDB |
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Chemical Formula | C36H60O6 |
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Average Molecular Weight | 588.87 |
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Monoisotopic Molecular Weight | 588.438989652 |
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IUPAC Name | (2S)-1-hydroxy-3-(tridecanoyloxy)propan-2-yl (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate |
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Traditional Name | (2S)-1-hydroxy-3-(tridecanoyloxy)propan-2-yl (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 | CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C36H60O6/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-27-33(38)28-26-30-36(40)42-34(31-37)32-41-35(39)29-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,24,27,34,37H,3-10,12,14-15,18-19,21,23,25-26,28-32H2,1-2H3/b13-11-,17-16-,22-20-,27-24+/t34-/m0/s1 |
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InChI Key | QHJTUGFSTRJEDM-MKKXDJSOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
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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 | 1,2-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,2-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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DG(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[Si](C)(C)C)O[Si](C)(C)C | 4443.6 | Semi standard non polar | 33892256 | DG(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[Si](C)(C)C)O[Si](C)(C)C | 4058.1 | Standard non polar | 33892256 | DG(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0),2TMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[Si](C)(C)C)O[Si](C)(C)C | 4657.5 | Standard polar | 33892256 | DG(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0),2TBDMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4930.4 | Semi standard non polar | 33892256 | DG(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0),2TBDMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4334.9 | Standard non polar | 33892256 | DG(13:0/20:4(6E,8Z,11Z,14Z)+=O(5)/0:0),2TBDMS,isomer #1 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4657.7 | Standard polar | 33892256 |
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