Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2020-09-17 15:36:58 UTC
Primary IDFDB002911
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycerol trihexadecanoate
DescriptionTG(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).
CAS Number555-44-2
Structure
Thumb
Synonyms
SynonymSource
1,2,3-Propanetriol trihexadecanoateChEBI
1,2,3-Propanetriyl trihexadecanoateChEBI
1,2,3-TrihexadecanoylglycerolChEBI
Glycerin tripalmitateChEBI
Glycerol tripalmitateChEBI
Glyceryl trihexadecanoateChEBI
Glyceryl tripalmitateChEBI
Hexadecanoic acid, 1,2,3-propanetriyl esterChEBI
Palmitic acid triglycerin esterChEBI
Palmitic triglycerideChEBI
TG 16:0/16:0/16:0ChEBI
Triglyceryl palmitateChEBI
TrihexadecanoylglycerolChEBI
TripalmitoylglycerolChEBI
1,2,3-Propanetriol trihexadecanoic acidGenerator
1,2,3-Propanetriyl trihexadecanoic acidGenerator
Glycerin tripalmitic acidGenerator
Glycerol tripalmitic acidGenerator
Glyceryl trihexadecanoic acidGenerator
Glyceryl tripalmitic acidGenerator
Hexadecanoate, 1,2,3-propanetriyl esterGenerator
Palmitate triglycerin esterGenerator
Triglyceryl palmitic acidGenerator
1,2,3-Trihexadecanoyl-sn-glycerolHMDB
Barolub LCDHMDB
Dynasan 116HMDB
Dynosan 114HMDB
Spezialfett 116HMDB
Triglyceride PPPHMDB
TripalmitateHMDB
TripalmitinHMDB
Tripalmitoyl glycerolHMDB
Glycero-tripalmitateHMDB
TripalmitylglycerolHMDB
1-Palmitoyl-2-palmitoyl-3-palmitoyl-glycerolHMDB
TG(48:0)HMDB
TriglycerideHMDB
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-glycerolHMDB
TriacylglycerolHMDB
TG(16:0/16:0/16:0)Lipid Annotator, ChEBI
1,2,3-Propanetriyl hexadecanoate, 9CIdb_source
1,2,3-trihexadecanoyl-sn-glycerolbiospider
2,3-Bis(palmitoyloxy)propyl palmitatebiospider
Barolubbiospider
Hexadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) esterbiospider
Palmitindb_source
Palmitin, tri-biospider
Speziafett 116biospider
Tripalmitin [inn]biospider
Tripalmitin or 1,2,3-propanetriyl trihexadecanoatebiospider
Tripalmitin, INNdb_source
Predicted Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.59ALOGPS
logP18.92ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity241.29 m³·mol⁻¹ChemAxon
Polarizability109.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC51H98O6
IUPAC name1,3-bis(hexadecanoyloxy)propan-2-yl hexadecanoate
InChI IdentifierInChI=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
InChI KeyPVNIQBQSYATKKL-UHFFFAOYSA-N
Isomeric SMILES[H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Average Molecular Weight807.3202
Monoisotopic Molecular Weight806.736340868
Classification
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
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
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 75.87%; H 12.23%; O 11.89%DFC
Melting PointMp 66.4°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSGlycerol trihexadecanoate, non-derivatized, GC-MS Spectrumsplash10-0udr-4266090000-d72def42ee8b15e7d8abSpectrum
GC-MSGlycerol trihexadecanoate, non-derivatized, GC-MS Spectrumsplash10-0udi-5255090000-f2b69e4c01f94e964a8eSpectrum
GC-MSGlycerol trihexadecanoate, non-derivatized, GC-MS Spectrumsplash10-0udr-4266090000-d72def42ee8b15e7d8abSpectrum
GC-MSGlycerol trihexadecanoate, non-derivatized, GC-MS Spectrumsplash10-0udi-5255090000-f2b69e4c01f94e964a8eSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-0udr-4266090000-d72def42ee8b15e7d8abSpectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-0udi-5255090000-08a84d0a82ce5839332eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (ACQUITY UPLC System, Waters) 30V, Positivesplash10-0udi-0000090000-b971f7be0932cc17d4fcSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (ACQUITY UPLC System, Waters) 30V, Positivesplash10-0udi-0000090000-ba2f475d5deb56cbcb0fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0000090070-5e4488c43f4273c179ddSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID10674
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11147
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB05356
CRC / DFC (Dictionary of Food Compounds) IDCPD61-C:CPD61-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Liver carboxylesterase 1CES1P23141
Pancreatic triacylglycerol lipasePNLIPP16233
Hepatic triacylglycerol lipaseLIPCP11150
Inactive pancreatic lipase-related protein 1PNLIPRP1P54315
Patatin-like phospholipase domain-containing protein 3PNPLA3Q9NST1
Gastric triacylglycerol lipaseLIPFP07098
Endothelial lipaseLIPGQ9Y5X9
Diacylglycerol O-acyltransferase 1DGAT1O75907
Pancreatic lipase-related protein 2PNLIPRP2P54317
Lipoprotein lipaseLPLP06858
Monoglyceride lipaseMGLLQ99685
Protein disulfide-isomeraseP4HBP07237
2-acylglycerol O-acyltransferase 2MOGAT2Q3SYC2
Patatin-like phospholipase domain-containing protein 4PNPLA4P41247
Diacylglycerol O-acyltransferase 2DGAT2Q96PD7
2-acylglycerol O-acyltransferase 1MOGAT1Q96PD6
2-acylglycerol O-acyltransferase 3MOGAT3Q86VF5
Glycerol-3-phosphate acyltransferase 3AGPAT9Q53EU6
Patatin-like phospholipase domain-containing protein 2PNPLA2Q96AD5
Pancreatic lipase-related protein 3PNLIPRP3Q17RR3
Pathways
NameSMPDB LinkKEGG Link
Glycerolipid MetabolismSMP00039 map00561
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference