Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 23:16:01 UTC |
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Update Date | 2020-06-04 20:33:01 UTC |
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MCDB ID | BMDB0005376 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(16:0/16:1(9Z)/16:1(9Z))[iso3] |
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Description | TG(16:0/16:1(9Z)/16:1(9Z)) 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(16:0/16:1(9Z)/16:1(9Z)) is considered to be a triradylglycerol lipid molecule. TG(16:0/16:1(9Z)/16:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In cattle, TG(16:0/16:1(9Z)/16:1(9Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:0/16:1(9Z)/16:1(9Z)) pathway. |
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Structure | |
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Synonyms | Value | Source |
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1-Palmitoyl-2-palmitoleoyl-3-palmitoleoyl-glycerol | HMDB | TAG(16:0/16:1/16:1) | HMDB | TAG(16:0/16:1n7/16:1n7) | HMDB | TAG(16:0/16:1W7/16:1W7) | HMDB | TAG(48:2) | HMDB | TG(16:0/16:1/16:1) | HMDB | TG(16:0/16:1n7/16:1n7) | HMDB | TG(16:0/16:1W7/16:1W7) | HMDB | TG(48:2) | HMDB | Tracylglycerol(16:0/16:1/16:1) | HMDB | Tracylglycerol(16:0/16:1n7/16:1n7) | HMDB | Tracylglycerol(16:0/16:1W7/16:1W7) | HMDB | Tracylglycerol(48:2) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB |
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Chemical Formula | C51H94O6 |
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Average Molecular Weight | 803.2885 |
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Monoisotopic Molecular Weight | 802.70504074 |
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IUPAC Name | (2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate |
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Traditional Name | (2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC |
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InChI Identifier | InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/b22-19-,24-21-/t48-/m0/s1 |
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InChI Key | RUOVJPPUXXFZPC-YZEIBMOJSA-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 | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2022-08-09 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2022-08-09 | View Spectrum |
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Concentrations |
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Detected and Quantified | 296 +/- 15 uM | | | details | Detected and Quantified | 439 +/- 14 uM | | | details | Detected and Quantified | 1355 +/- 13 uM | | | details | Detected and Quantified | 11 +/- 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 | 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 | 9543987 |
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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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