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| Identification |
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| YMDB ID | YMDB01096 |
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| Name | TG(18:0/18:0/18:0) |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | TG(18:0/18:0/18:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(18:0/18:0/18:0) is made up of one octadecanoyl(R1), one octadecanoyl(R2), and one octadecanoyl(R3). |
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| Structure | |
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| Synonyms | - 1-stearoyl-2-stearoyl-3-stearoyl-glycerol
- 1,2,3-Propanetriyl trioctadecanoate
- 2,3-Bis(stearoyloxy)propyl stearate
- Glycerol trioctadecanoate
- Glycerol tristearate
- Glyceryl tristearate
- Octadecanoic acid, 1,2,3-propanetriyl ester
- Stearic acid triglyceride
- Stearic acid triglycerin ester
- Stearic triglyceride
- Stearin
- Stearin, tri-
- Stearoyl triglyceride
- Tracylglycerol(18:0/18:0/18:0)
- Tracylglycerol(54:0)
- Triacylglycerol
- triacylglycerols
- Triglycerid
- Triglyceride
- triglycerides
- Triglyzerid
- Trioctadecanoin
- Tristearin
- 2,3-Di(octadecanoyloxy)propyl octadecanoate
- Trioctadecanoylglycerol
- Tristearoyl-sn-glycerol
- 2,3-Di(octadecanoyloxy)propyl octadecanoic acid
- Glyceryl tristearic acid
- Stearate triglycerin ester
- TAG(18:0/18:0/18:0)
- TAG(54:0)
- TG(54:0)
- Tristearoylglycerol
- 1-Octadecanoyl-2-octadecanoyl-3-octadecanoyl-glycerol
- TG(18:0/18:0/18:0)
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| CAS number | 555-43-1 |
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| Weight | Average: 891.4797
Monoisotopic: 890.830241252 |
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| InChI Key | DCXXMTOCNZCJGO-UHFFFAOYSA-N |
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| InChI | InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 |
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| IUPAC Name | 1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate |
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| Traditional IUPAC Name | stearin |
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| Chemical Formula | C57H110O6 |
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| SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
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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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| Charge | 0 |
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| Melting point | 55 °C |
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| Experimental Properties | | Property | Value | Reference |
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| Water Solubility | Not Available | PhysProp | | LogP | Not Available | PhysProp |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations | |
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| Organoleptic Properties | Not Available |
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| SMPDB Pathways | | Triacylglycerol metabolism TG(18:0/18:0/18:0) | PW007843 |    |
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| KEGG Pathways | |
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| SMPDB Reactions | |
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| KEGG Reactions | |
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| Concentrations |
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| Intracellular Concentrations | Not Available |
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| Extracellular Concentrations | Not Available |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0aor-1268019000-bea2c9645ee3c4900166 | JSpectraViewer | MoNA | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0aor-1268019000-bea2c9645ee3c4900166 | JSpectraViewer | MoNA | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0aor-1268019000-bea2c9645ee3c4900166 | JSpectraViewer | MoNA | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0aor-1268019000-bea2c9645ee3c4900166 | JSpectraViewer | MoNA | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-0000009061-f9334cb97067aff8107c | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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| References |
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| References: | - Ejsing, C. S., Sampaio, J. L., Surendranath, V., Duchoslav, E., Ekroos, K., Klemm, R. W., Simons, K., Shevchenko, A. (2009). "Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry." Proc Natl Acad Sci U S A 106:2136-2141.19174513
- Yannai S. Dictionary of food compounds with CD-ROM: additives, flavors, and ingredients. Chapman & Hall/CRC; 2004.
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| Synthesis Reference: | Not Available |
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| External Links: | |
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