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 15:36:58 UTC |
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Primary ID | FDB002911 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Glycerol trihexadecanoate |
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Description | TG(16:0/16:0/16:0) 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(16:0/16:0/16:0) is made up of one hexadecanoyl(R1), one hexadecanoyl(R2), and one hexadecanoyl(R3). |
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CAS Number | 555-44-2 |
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Structure | |
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Synonyms | Synonym | Source |
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1,2,3-Propanetriol trihexadecanoate | ChEBI | 1,2,3-Propanetriyl trihexadecanoate | ChEBI | 1,2,3-Trihexadecanoylglycerol | ChEBI | Glycerin tripalmitate | ChEBI | Glycerol tripalmitate | ChEBI | Glyceryl trihexadecanoate | ChEBI | Glyceryl tripalmitate | ChEBI | Hexadecanoic acid, 1,2,3-propanetriyl ester | ChEBI | Palmitic acid triglycerin ester | ChEBI | Palmitic triglyceride | ChEBI | TG 16:0/16:0/16:0 | ChEBI | Triglyceryl palmitate | ChEBI | Trihexadecanoylglycerol | ChEBI | Tripalmitoylglycerol | ChEBI | 1,2,3-Propanetriol trihexadecanoic acid | Generator | 1,2,3-Propanetriyl trihexadecanoic acid | Generator | Glycerin tripalmitic acid | Generator | Glycerol tripalmitic acid | Generator | Glyceryl trihexadecanoic acid | Generator | Glyceryl tripalmitic acid | Generator | Hexadecanoate, 1,2,3-propanetriyl ester | Generator | Palmitate triglycerin ester | Generator | Triglyceryl palmitic acid | Generator | 1,2,3-Trihexadecanoyl-sn-glycerol | HMDB | Barolub LCD | HMDB | Dynasan 116 | HMDB | Dynosan 114 | HMDB | Spezialfett 116 | HMDB | Triglyceride PPP | HMDB | Tripalmitate | HMDB | Tripalmitin | HMDB | Tripalmitoyl glycerol | HMDB | Glycero-tripalmitate | HMDB | Tripalmitylglycerol | HMDB | 1-Palmitoyl-2-palmitoyl-3-palmitoyl-glycerol | HMDB | TG(48:0) | HMDB | Triglyceride | HMDB | Tracylglycerol(48:0) | HMDB | TAG(16:0/16:0/16:0) | HMDB | Tracylglycerol(16:0/16:0/16:0) | HMDB | TAG(48:0) | HMDB | 1-Hexadecanoyl-2-hexadecanoyl-3-hexadecanoyl-glycerol | HMDB | Triacylglycerol | HMDB | TG(16:0/16:0/16:0) | Lipid Annotator, ChEBI | 1,2,3-Propanetriyl hexadecanoate, 9CI | db_source | 1,2,3-trihexadecanoyl-sn-glycerol | biospider | 2,3-Bis(palmitoyloxy)propyl palmitate | biospider | Barolub | biospider | Hexadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester | biospider | Palmitin | db_source | Palmitin, tri- | biospider | Speziafett 116 | biospider | Tripalmitin [inn] | biospider | Tripalmitin or 1,2,3-propanetriyl trihexadecanoate | biospider | Tripalmitin, INN | db_source |
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Predicted Properties | |
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Chemical Formula | C51H98O6 |
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IUPAC name | 1,3-bis(hexadecanoyloxy)propan-2-yl hexadecanoate |
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InChI Identifier | InChI=1S/C51H98O6/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/h48H,4-47H2,1-3H3 |
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InChI Key | PVNIQBQSYATKKL-UHFFFAOYSA-N |
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Isomeric SMILES | [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
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Average Molecular Weight | 807.3202 |
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Monoisotopic Molecular Weight | 806.736340868 |
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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 75.87%; H 12.23%; O 11.89% | DFC |
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Melting Point | Mp 66.4° | 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 trihexadecanoate, non-derivatized, GC-MS Spectrum | splash10-0udr-4266090000-d72def42ee8b15e7d8ab | Spectrum | GC-MS | Glycerol trihexadecanoate, non-derivatized, GC-MS Spectrum | splash10-0udi-5255090000-f2b69e4c01f94e964a8e | Spectrum | GC-MS | Glycerol trihexadecanoate, non-derivatized, GC-MS Spectrum | splash10-0udr-4266090000-d72def42ee8b15e7d8ab | Spectrum | GC-MS | Glycerol trihexadecanoate, non-derivatized, GC-MS Spectrum | splash10-0udi-5255090000-f2b69e4c01f94e964a8e | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive | splash10-0udr-4266090000-d72def42ee8b15e7d8ab | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive | splash10-0udi-5255090000-08a84d0a82ce5839332e | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (ACQUITY UPLC System, Waters) 30V, Positive | splash10-0udi-0000090000-b971f7be0932cc17d4fc | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (ACQUITY UPLC System, Waters) 30V, Positive | splash10-0udi-0000090000-ba2f475d5deb56cbcb0f | 2012-08-31 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000090-2dcd9d1c90fb060e2d76 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-2dcd9d1c90fb060e2d76 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-0000090070-5e4488c43f4273c179dd | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0070080190-e59a843e2ac9eb401541 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053r-0090020000-1e6cc9453781ea6f2f0e | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-1090010000-52dbd7332c4689b8becb | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000090-497b97a123d4ddbee56b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000000090-497b97a123d4ddbee56b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fr-0090090090-3d1ee4df7694f2a67b63 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000090-feacb9716f0cce2e39b9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000090-feacb9716f0cce2e39b9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000000090-feacb9716f0cce2e39b9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000090-c9b5cf0ac5a5011ec584 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-c9b5cf0ac5a5011ec584 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-0010090070-13293a79e092976cb1e0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-4130052390-48f5c7a747823dfa0644 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-059i-9150123400-dde2539447879b15fbf1 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000l-4496013000-d20d940fe1d4244aa3e7 | 2021-09-25 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 10674 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11147 |
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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 | HMDB05356 |
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CRC / DFC (Dictionary of Food Compounds) ID | CPD61-C:CPD61-C |
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EAFUS ID | Not Available |
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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 | Not Available |
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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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Liver carboxylesterase 1 | CES1 | P23141 | Pancreatic triacylglycerol lipase | PNLIP | P16233 | Hepatic triacylglycerol lipase | LIPC | P11150 | 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 | 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 | |
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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 | show |
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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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