Record Information |
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Version | 1.0 |
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Creation Date | 2018-08-29 17:20:41 UTC |
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Update Date | 2020-06-04 20:17:40 UTC |
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MCDB ID | BMDB0063369 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(15:0/19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] |
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Description | TG(15:0/19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[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(15:0/19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | Not Available |
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Chemical Formula | C59H102O6 |
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Average Molecular Weight | 907.459 |
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Monoisotopic Molecular Weight | 906.767641004 |
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IUPAC Name | (2S)-2-(nonadecanoyloxy)-3-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate |
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Traditional Name | (2S)-2-(nonadecanoyloxy)-3-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,43,46,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,27-25-,31-30-,37-34-,46-43-/t56-/m0/s1 |
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InChI Key | AOHKDMQJILOQIT-ZYLISFBFSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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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 | splash10-06w9-0094014012-d9bd8f2fc17806adc4e1 | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01s9-0193001020-ea4cecdb46f8af6e1d80 | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ss-0292000220-76f294746f833d1b6b2d | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6u-0096002001-2ae560c2582169d3146c | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-0097000000-0d2fd24c9766c0d80289 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056v-3094000000-1a89d0e9a3f47b1c142f | 2019-02-23 | View Spectrum |
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Concentrations |
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Detected and Quantified | 6.4 +/- 0.1 uM | | | details | Detected and Quantified | 14 +/- 1 uM | | | details | Detected and Quantified | 85 +/- 2 uM | | | details | Detected and Quantified | 0.25 +/- 0.01 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 | 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 | Not Available |
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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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