Record Information |
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Version | 1.0 |
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Creation Date | 2018-08-29 17:21:35 UTC |
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Update Date | 2020-06-04 20:26:19 UTC |
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MCDB ID | BMDB0063427 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(16:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))[iso6] |
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Description | TG(16:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))[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(16:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | Value | Source |
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1-Hexadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(11Z,14Z-eicosadienoyl)-glycerol | HMDB | 1-Palmitoyl-2-g-linolenoyl-3-eicosadienoyl-glycerol | HMDB | TAG(16:0/18:3/20:2) | HMDB | TAG(16:0/18:3/20:2n6) | HMDB | TAG(16:0/18:3/20:2W6) | HMDB | TAG(54:5) | HMDB | TG(16:0/18:3/20:2) | HMDB | TG(16:0/18:3/20:2n6) | HMDB | TG(16:0/18:3/20:2W6) | HMDB | TG(54:5) | HMDB | Tracylglycerol(16:0/18:3/20:2) | HMDB | Tracylglycerol(16:0/18:3/20:2n6) | HMDB | Tracylglycerol(16:0/18:3/20:2W6) | HMDB | Tracylglycerol(54:5) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | 1-Palmitoyl-2-gamma-linolenoyl-3-eicosadienoyl-glycerol | HMDB | TG(16:0/18:3n6/20:2n6) | HMDB | TG(16:0/18:3W6/20:2W6) | HMDB | Tag(16:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z)) | HMDB | Tag(16:0/18:3n6/20:2n6) | HMDB | Tag(16:0/18:3W6/20:2W6) | HMDB | Triacylglycerol(16:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z)) | HMDB | Triacylglycerol(16:0/18:3/20:2) | HMDB | Triacylglycerol(16:0/18:3n6/20:2n6) | HMDB | Triacylglycerol(16:0/18:3W6/20:2W6) | HMDB | Triacylglycerol(54:5) | HMDB | TG(16:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z)) | HMDB | TG(16:0/18:3(6Z,9Z,12Z)/20:2n6) | Lipid Annotator |
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Chemical Formula | C57H100O6 |
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Average Molecular Weight | 881.421 |
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Monoisotopic Molecular Weight | 880.75199094 |
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IUPAC Name | (2S)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate |
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Traditional Name | (2S)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C57H100O6/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/h16-17,19-20,25-27,29,36,39,54H,4-15,18,21-24,28,30-35,37-38,40-53H2,1-3H3/b19-16-,20-17-,27-25-,29-26-,39-36-/t54-/m0/s1 |
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InChI Key | OLDVVLPHLVANLD-WPBMEDNOSA-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 | Not Available |
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Physical Properties |
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State | Not Available |
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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 | splash10-0002-0000000090-9db9af1b2aed84ebe94d | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000090-9db9af1b2aed84ebe94d | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uw9-0000049030-6d90443534a303205df9 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000009-598f2b31b774a5935ca4 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000009-598f2b31b774a5935ca4 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0000000009-598f2b31b774a5935ca4 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-056r-0085026090-3fe58abb88558cb6209d | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-0079000000-fcaefc4106e1b8a8f1d6 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3097000000-4afc32881e836ff6686f | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-4320012590-917aa3bfbd58e2f581b5 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9280004670-e2c3dfa2962ea41e7fc1 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-1393001100-4d5171fd9fb1b5b01b87 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000090-1b2b1dfad3b8fbc5fac4 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000090-1b2b1dfad3b8fbc5fac4 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bb0-0004009040-0a254e64e0e54bab29a4 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000090-b4dbb72e481480e64ab8 | 2021-09-25 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000090-b4dbb72e481480e64ab8 | 2021-09-25 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uw9-0020049030-2fecf2e792f278e29461 | 2021-09-25 | View Spectrum |
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Concentrations |
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Detected and Quantified | 39 +/- 3 uM | | | details | Detected and Quantified | 91 +/- 3 uM | | | details | Detected and Quantified | 314 +/- 11 uM | | | details | Detected and Quantified | 1.3 +/- 0.1 uM | | | details |
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External Links |
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HMDB ID | HMDB0044292 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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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 | 131755350 |
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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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