Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 23:38:26 UTC |
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Update Date | 2020-05-21 16:28:03 UTC |
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BMDB ID | BMDB0007492 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | DG(20:3(8Z,11Z,14Z)/22:0/0:0) |
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Description | DG(20:3(8Z,11Z,14Z)/22:0/0:0)[iso2], also known as dg(20:3(8z,11z,14z)/22:0/0:0)[iso2] or DAG(20:3/22:0), belongs to the class of organic compounds known as 1,2-dg(20:3(8z,11z,14z)/22:0/0:0)[iso2]s. These are dg(20:3(8z,11z,14z)/22:0/0:0)[iso2]s containing a glycerol acylated at positions 1 and 2. Thus, DG(20:3(8Z,11Z,14Z)/22:0/0:0)[iso2] is considered to be a diradylglycerol lipid molecule. DG(20:3(8Z,11Z,14Z)/22:0/0:0)[iso2] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In cattle, DG(20:3(8Z,11Z,14Z)/22:0/0:0)[iso2] is involved in a few metabolic pathways, which include de novo triacylglycerol biosynthesis TG(20:3(8Z,11Z,14Z)/22:0/22:5(4Z,7Z,10Z,13Z,16Z)) pathway, de novo triacylglycerol biosynthesis TG(20:3(8Z,11Z,14Z)/22:0/22:1(13Z)) pathway, and de novo triacylglycerol biosynthesis TG(20:3(8Z,11Z,14Z)/22:0/22:4(7Z,10Z,13Z,16Z)) pathway. |
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Structure | |
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Synonyms | Value | Source |
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1-Homo-g-linolenoyl-2-behenoyl-sn-glycerol | HMDB | 1-Homo-gamma-linolenoyl-2-behenoyl-sn-glycerol | HMDB | DAG(20:3/22:0) | HMDB | DAG(20:3N6/22:0) | HMDB | DAG(20:3W6/22:0) | HMDB | DAG(42:3) | HMDB | DG(20:3/22:0) | HMDB | DG(20:3N6/22:0) | HMDB | DG(20:3W6/22:0) | HMDB | DG(42:3) | HMDB | Diacylglycerol | HMDB | Diacylglycerol(20:3/22:0) | HMDB | Diacylglycerol(20:3n6/22:0) | HMDB | Diacylglycerol(20:3W6/22:0) | HMDB | Diacylglycerol(42:3) | HMDB | Diglyceride | HMDB | 1-(8Z,11Z,14Z-Eicosatrienoyl)-2-docosanoyl-sn-glycerol | HMDB | DG(20:3(8Z,11Z,14Z)/22:0/0:0) | Lipid Annotator |
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Chemical Formula | C45H82O5 |
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Average Molecular Weight | 703.1296 |
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Monoisotopic Molecular Weight | 702.616225734 |
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IUPAC Name | (2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl docosanoate |
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Traditional Name | diacylglycerol |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](CO)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,43,46H,3-11,13,15-17,19,21-24,26,28-42H2,1-2H3/b14-12-,20-18-,27-25-/t43-/m0/s1 |
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InChI Key | LRNYGWAQIGPPAD-PJYRBPHDSA-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
- 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 | |
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Ontology |
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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | |
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Physical Properties |
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State | Solid |
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Experimental 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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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000900-b20fb29c74200eb98819 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dt-0009003100-258cdc9caff53fa0e43b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03kb-0009000300-51e5245bcaed57ec954f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-3119011300-32079cbcef141125dcfd | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1119010000-06f7c75cd2544086c039 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-6928000000-58633d37d241e0519854 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000900-dc58ed4880ceba2a5802 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000900-dc58ed4880ceba2a5802 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0150-0009600100-d927304ca1c113191c36 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000900-f6417bf3893e2e9d6b11 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dt-0009003100-1a14f6fb8ac7a70b4158 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03kb-0009000300-a539f16ec656e5e91b4e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1009000700-5f3e867817071b74ac33 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05g0-2009000000-f2328639fec6a0003411 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2019000000-e42596b62dca0cec5423 | View in MoNA |
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Pathways | |
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