Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 23:16:15 UTC |
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Update Date | 2020-06-04 20:24:44 UTC |
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MCDB ID | BMDB0005388 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(16:0/18:2(9Z,12Z)/20:0)[iso6] |
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Description | TG(16:0/18:2(9Z,12Z)/20:0)[iso6] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Thus, TG(16:0/18:2(9Z,12Z)/20:0)[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:0/18:2(9Z,12Z)/20:0)[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(16:0/18:2(9Z,12Z)/20:0)[iso6] can be biosynthesized from DG(16:0/18:2(9Z,12Z)/0:0) and eicosanoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In cattle, TG(16:0/18:2(9Z,12Z)/20:0)[iso6] is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:0/18:2(9Z,12Z)/20:0) pathway. |
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Structure | |
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Synonyms | Value | Source |
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1-arachidoyl-2-linoleoyl-3-palmitoyl-glycerol | SMPDB | TG(20:0/18:2/16:0) | SMPDB | TG(20:0/18:2n6/16:0) | SMPDB | TG(20:0/18:2w6/16:0) | SMPDB | TG(54:2) | SMPDB, HMDB | Tag(20:0/18:2(9Z,12Z)/16:0) | SMPDB | Tag(20:0/18:2/16:0) | SMPDB | Tag(20:0/18:2n6/16:0) | SMPDB | Tag(20:0/18:2w6/16:0) | SMPDB | Tag(54:2) | SMPDB, HMDB | Triacylglycerol(20:0/18:2(9Z,12Z)/16:0) | SMPDB | Triacylglycerol(20:0/18:2/16:0) | SMPDB | Triacylglycerol(20:0/18:2n6/16:0) | SMPDB | Triacylglycerol(20:0/18:2w6/16:0) | SMPDB | Triacylglycerol(54:2) | SMPDB | Triacylglycerol | SMPDB, HMDB | Triglyceride | SMPDB, HMDB | TG(20:0/18:2(9Z,12Z)/16:0) | SMPDB | 1-Palmitoyl-2-linoleoyl-3-arachidonyl-glycerol | HMDB | TAG(16:0/18:2/20:0) | HMDB | TAG(16:0/18:2n6/20:0) | HMDB | TAG(16:0/18:2W6/20:0) | HMDB | TG(16:0/18:2/20:0) | HMDB | TG(16:0/18:2n6/20:0) | HMDB | TG(16:0/18:2W6/20:0) | HMDB | Tracylglycerol(16:0/18:2/20:0) | HMDB | Tracylglycerol(16:0/18:2n6/20:0) | HMDB | Tracylglycerol(16:0/18:2W6/20:0) | HMDB | Tracylglycerol(54:2) | HMDB |
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Chemical Formula | C57H106O6 |
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Average Molecular Weight | 887.4479 |
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Monoisotopic Molecular Weight | 886.798941124 |
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IUPAC Name | (2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate |
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Traditional Name | (2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,54H,4-16,18-19,21-25,27-28,30-53H2,1-3H3/b20-17-,29-26-/t54-/m1/s1 |
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InChI Key | KWUMWJZHUAQZMT-IEHWOXSQSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
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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 | Triradylcglycerols |
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Direct Parent | Triacylglycerols |
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Alternative Parents | |
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Substituents | - Triacyl-sn-glycerol
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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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| Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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Concentrations |
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Detected and Quantified | 77 +/- 1 uM | | | details | Detected and Quantified | 103 +/- 5 uM | | | details | Detected and Quantified | 252 +/- 6 uM | | | details | Detected and Quantified | 4.6 +/- 0.1 uM | | | details |
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External Links |
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HMDB ID | Not Available |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB094754 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 9544195 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
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