Record Information |
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Version | 1.0 |
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Creation Date | 2018-08-29 17:22:19 UTC |
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Update Date | 2020-06-04 20:20:58 UTC |
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MCDB ID | BMDB0063473 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(16:1(9Z)/18:2(9Z,12Z)/19:0)[iso6] |
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Description | TG(16:1(9Z)/18:2(9Z,12Z)/19:0)[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(16:1(9Z)/18:2(9Z,12Z)/19:0)[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/18:2(9Z,12Z)/19:0)[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 | C56H102O6 |
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Average Molecular Weight | 871.426 |
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Monoisotopic Molecular Weight | 870.767641004 |
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IUPAC Name | (2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate |
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Traditional Name | (2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,28,53H,4-16,18-19,22-23,25,27,29-52H2,1-3H3/b20-17-,24-21-,28-26-/t53-/m0/s1 |
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InChI Key | HJQWIRUYVPQAFR-UWFRZUFNSA-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 | splash10-0239-0091031030-31887dd0e633c7b18239 | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ei-0092011210-e0e769a1e4bb5b03c766 | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01q1-0091000410-6bb90bbe3d243e4e211c | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fbj-0090000010-cf309108f759b88ccef3 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ufs-0090000000-e0710cd94e18a68d94b4 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zi1-1090000000-c48de01ec3275c20da23 | 2019-02-23 | View Spectrum |
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Concentrations |
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Detected and Quantified | 12.4 +/- 0.4 uM | | | details | Detected and Quantified | 24 +/- 4 uM | | | details | Detected and Quantified | 117 +/- 5 uM | | | details | Detected and Quantified | 0.58 +/- 0.02 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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