Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 23:16:02 UTC |
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Update Date | 2020-06-04 20:33:33 UTC |
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MCDB ID | BMDB0005377 |
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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)/18:1(9Z))[iso6] |
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Description | TG(16:0/16:1(9Z)/18:1(9Z)), also known as tag(16:0/16:1/18:1) or tag(50:2), 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)/18:1(9Z)) is considered to be a triradylglycerol lipid molecule. TG(16:0/16:1(9Z)/18:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In cattle, TG(16:0/16:1(9Z)/18:1(9Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:0/16:1(9Z)/18:1(9Z)) pathway. |
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Structure | |
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Synonyms | Value | Source |
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(2R)-2-[(9Z)-Hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate | ChEBI | 1-Hexadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z-octadecenoyl)-sn-glycerol | ChEBI | 1-Palmitoyl-2-palmitoleoyl-3-oleoyl-glycerol | ChEBI | 1-Palmitoyl-2-palmitoleoyl-3-oleoyl-sn-glycerol | ChEBI | TAG(16:0/16:1/18:1) | ChEBI | TAG(16:0/16:1n7/18:1n9) | ChEBI | TAG(16:0/16:1W7/18:1W9) | ChEBI | TAG(50:2) | ChEBI | TG(16:0/16:1(9Z)/18:1(9Z)) | ChEBI | TG(16:0/16:1/18:1) | ChEBI | TG(16:0/16:1/18:1)[iso6] | ChEBI | TG(16:0/16:1n7/18:1n9) | ChEBI | TG(16:0/16:1W7/18:1W9) | ChEBI | TG(50:2) | ChEBI | Triacylglycerol(16:0/16:1/18:1) | ChEBI | Triacylglycerol(16:0/16:1n7/18:1n9) | ChEBI | Triacylglycerol(16:0/16:1W7/18:1W9) | ChEBI | Triacylglycerol(50:2) | ChEBI | (2R)-2-[(9Z)-Hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoic acid | Generator | TG(16:0/16:1(9Z)/18:1(9Z))[iso6] | ChEBI |
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Chemical Formula | C53H98O6 |
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Average Molecular Weight | 831.3416 |
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Monoisotopic Molecular Weight | 830.736340868 |
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IUPAC Name | (2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate |
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Traditional Name | (2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (9Z)-octadec-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/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC |
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InChI Identifier | InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h21,24-26,50H,4-20,22-23,27-49H2,1-3H3/b24-21-,26-25-/t50-/m1/s1 |
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InChI Key | TWJCMQZMAPGUSG-JMFJKIOKSA-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 | 498 +/- 7 uM | | | details | Detected and Quantified | 845 +/- 7 uM | | | details | Detected and Quantified | 2030 +/- 64 uM | | | details | Detected and Quantified | 20 +/- 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 | 9544011 |
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PDB ID | Not Available |
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ChEBI ID | 109455 |
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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 | - Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. [PubMed:11556330 ]
- Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]
- 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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