Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:34 UTC |
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Update date | 2020-09-17 15:36:59 UTC |
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Primary ID | FDB002912 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Glycerol trioctadecanoate |
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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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CAS Number | 555-43-1 |
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Structure | |
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Synonyms | Synonym | Source |
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2,3-Di(octadecanoyloxy)propyl octadecanoate | ChEBI | Glyceryl tristearate | ChEBI | Stearic acid triglycerin ester | ChEBI | Stearin | ChEBI | Trioctadecanoin | ChEBI | Trioctadecanoylglycerol | ChEBI | Tristearin | ChEBI | Tristearoyl-sn-glycerol | ChEBI | 2,3-Di(octadecanoyloxy)propyl octadecanoic acid | Generator | Glyceryl tristearic acid | Generator | Stearate triglycerin ester | Generator | Stearic acid triglyceride | MeSH | Tristearoylglycerol | MeSH | TG(18:0/18:0/18:0) | Lipid Annotator | Triacylglycerol | Lipid Annotator, HMDB | TAG(18:0/18:0/18:0) | Lipid Annotator, HMDB | Triglyceride | Lipid Annotator, HMDB | 1-stearoyl-2-stearoyl-3-stearoyl-glycerol | Lipid Annotator, HMDB | Tracylglycerol(18:0/18:0/18:0) | Lipid Annotator, HMDB | Tracylglycerol(54:0) | Lipid Annotator, HMDB | TAG(54:0) | Lipid Annotator, HMDB | 1-octadecanoyl-2-octadecanoyl-3-octadecanoyl-glycerol | Lipid Annotator, HMDB | TG(54:0) | Lipid Annotator, HMDB | 1,2,3-Propanetriol trioctadecanoate | biospider | 1,2,3-Propanetriyl trioctadecanoate | biospider | 1,2,3-Trioctadecanoylglycerol | biospider | 2,3-Bis(stearoyloxy)propyl stearate | biospider | Glycerol tristearate | db_source | Glycerol, trioctadecanoate | biospider | Glycowax S 932 | db_source | Hardened oil | db_source | Octadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester | biospider | Octadecanoic acid, 1,2,3-propanetriyl ester | biospider | Stearic triglyceride | biospider | Stearin, tri- | biospider | Stearoyl triglyceride | biospider |
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Predicted Properties | |
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Chemical Formula | C57H110O6 |
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IUPAC name | 1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate |
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InChI Identifier | 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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InChI Key | DCXXMTOCNZCJGO-UHFFFAOYSA-N |
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Isomeric SMILES | [H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
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Average Molecular Weight | 891.4797 |
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Monoisotopic Molecular Weight | 890.830241252 |
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Classification |
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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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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 76.80%; H 12.44%; O 10.77% | DFC |
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Melting Point | Mp 73.5° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Glycerol trioctadecanoate, non-derivatized, GC-MS Spectrum | splash10-0aor-1268019000-bea2c9645ee3c4900166 | Spectrum | GC-MS | Glycerol trioctadecanoate, non-derivatized, GC-MS Spectrum | splash10-0aor-1268019000-bea2c9645ee3c4900166 | Spectrum | GC-MS | Glycerol trioctadecanoate, non-derivatized, GC-MS Spectrum | splash10-0aor-1268019000-bea2c9645ee3c4900166 | Spectrum | GC-MS | Glycerol trioctadecanoate, non-derivatized, GC-MS Spectrum | splash10-0aor-1268019000-bea2c9645ee3c4900166 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-0000009061-f9334cb97067aff8107c | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-053i-0043006090-aeaea3ab6b0a4236072a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bu0-0049003010-e3bfb827784335c5edd2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2095012000-957fb0240d12665dad8e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000090-79fc8ab666c6e84b1368 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000090-79fc8ab666c6e84b1368 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dq-0090009090-e13cd3f8ab7c7e9c1b7b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-5120003390-7c67e17e3ae00ed1084f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0avi-9140102310-25b723724b97b6004b57 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-5397211000-3ff6387ac1ed487a7280 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000009-1ad7310063865c7c08ae | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-1ad7310063865c7c08ae | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-0010009061-4c61e1bfc065714b1855 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000009-b360d413a092fefef62e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000000009-b360d413a092fefef62e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0000000009-b360d413a092fefef62e | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10673 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00422 |
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Pubchem Compound ID | 11146 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB05393 |
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CRC / DFC (Dictionary of Food Compounds) ID | CPD62-D:CPD62-D |
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EAFUS ID | 1526 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | TGL |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Carnitine O-palmitoyltransferase 1, muscle isoform | CPT1B | Q92523 | Carnitine O-palmitoyltransferase 1, liver isoform | CPT1A | P50416 | Carnitine O-palmitoyltransferase 2, mitochondrial | CPT2 | P23786 | Liver carboxylesterase 1 | CES1 | P23141 | Pancreatic triacylglycerol lipase | PNLIP | P16233 | Hepatic triacylglycerol lipase | LIPC | P11150 | Lysosomal acid lipase/cholesteryl ester hydrolase | LIPA | P38571 | Inactive pancreatic lipase-related protein 1 | PNLIPRP1 | P54315 | Patatin-like phospholipase domain-containing protein 3 | PNPLA3 | Q9NST1 | Gastric triacylglycerol lipase | LIPF | P07098 | Endothelial lipase | LIPG | Q9Y5X9 | Diacylglycerol O-acyltransferase 1 | DGAT1 | O75907 | Pancreatic lipase-related protein 2 | PNLIPRP2 | P54317 | Lipoprotein lipase | LPL | P06858 | Monoglyceride lipase | MGLL | Q99685 | Apolipoprotein A-I | APOA1 | P02647 | Apolipoprotein E | APOE | P02649 | Apolipoprotein B-100 | APOB | P04114 | Protein disulfide-isomerase | P4HB | P07237 | 2-acylglycerol O-acyltransferase 2 | MOGAT2 | Q3SYC2 | Patatin-like phospholipase domain-containing protein 4 | PNPLA4 | P41247 | Diacylglycerol O-acyltransferase 2 | DGAT2 | Q96PD7 | 2-acylglycerol O-acyltransferase 1 | MOGAT1 | Q96PD6 | 2-acylglycerol O-acyltransferase 3 | MOGAT3 | Q86VF5 | Glycerol-3-phosphate acyltransferase 3 | AGPAT9 | Q53EU6 | Patatin-like phospholipase domain-containing protein 2 | PNPLA2 | Q96AD5 | Pancreatic lipase-related protein 3 | PNLIPRP3 | Q17RR3 |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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