Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2020-09-17 15:36:59 UTC
Primary IDFDB002912
Secondary Accession Numbers
  • FDB005496
Chemical Information
FooDB NameGlycerol trioctadecanoate
DescriptionTG(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).
CAS Number555-43-1
Structure
Thumb
Synonyms
SynonymSource
2,3-Di(octadecanoyloxy)propyl octadecanoateChEBI
Glyceryl tristearateChEBI
Stearic acid triglycerin esterChEBI
StearinChEBI
TrioctadecanoinChEBI
TrioctadecanoylglycerolChEBI
TristearinChEBI
Tristearoyl-sn-glycerolChEBI
2,3-Di(octadecanoyloxy)propyl octadecanoic acidGenerator
Glyceryl tristearic acidGenerator
Stearate triglycerin esterGenerator
1-Stearoyl-2-stearoyl-3-stearoyl-glycerolHMDB
TAG(18:0/18:0/18:0)HMDB
TAG(54:0)HMDB
TG(54:0)HMDB
Tracylglycerol(18:0/18:0/18:0)HMDB
Tracylglycerol(54:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
Stearic acid triglycerideHMDB
TristearoylglycerolHMDB
1-Octadecanoyl-2-octadecanoyl-3-octadecanoyl-glycerolHMDB
TG(18:0/18:0/18:0)Lipid Annotator
1-stearoyl-2-stearoyl-3-stearoyl-glycerolbiospider
1,2,3-Propanetriol trioctadecanoatebiospider
1,2,3-Propanetriyl trioctadecanoatebiospider
1,2,3-Trioctadecanoylglycerolbiospider
2,3-Bis(stearoyloxy)propyl stearatebiospider
Glycerol tristearatedb_source
Glycerol, trioctadecanoatebiospider
Glycowax S 932db_source
Hardened oildb_source
Octadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) esterbiospider
Octadecanoic acid, 1,2,3-propanetriyl esterbiospider
Stearic triglyceridebiospider
Stearin, tri-biospider
Stearoyl triglyceridebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.68ALOGPS
logP21.59ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity268.9 m³·mol⁻¹ChemAxon
Polarizability122.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC57H110O6
IUPAC name1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate
InChI IdentifierInChI=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
InChI KeyDCXXMTOCNZCJGO-UHFFFAOYSA-N
Isomeric SMILES[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Average Molecular Weight891.4797
Monoisotopic Molecular Weight890.830241252
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 76.80%; H 12.44%; O 10.77%DFC
Melting PointMp 73.5°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 trioctadecanoate, non-derivatized, GC-MS Spectrumsplash10-0aor-1268019000-bea2c9645ee3c4900166Spectrum
GC-MSGlycerol trioctadecanoate, non-derivatized, GC-MS Spectrumsplash10-0aor-1268019000-bea2c9645ee3c4900166Spectrum
GC-MSGlycerol trioctadecanoate, non-derivatized, GC-MS Spectrumsplash10-0aor-1268019000-bea2c9645ee3c4900166Spectrum
GC-MSGlycerol trioctadecanoate, non-derivatized, GC-MS Spectrumsplash10-0aor-1268019000-bea2c9645ee3c4900166Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-0000009061-f9334cb97067aff8107cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot AvailableSpectrum
NMRNot Available
ChemSpider ID10673
ChEMBL IDNot Available
KEGG Compound IDC00422
Pubchem Compound ID11146
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB05393
CRC / DFC (Dictionary of Food Compounds) IDCPD62-D:CPD62-D
EAFUS ID1526
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDTGL
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
Carnitine O-palmitoyltransferase 1, muscle isoformCPT1BQ92523
Carnitine O-palmitoyltransferase 1, liver isoformCPT1AP50416
Carnitine O-palmitoyltransferase 2, mitochondrialCPT2P23786
Liver carboxylesterase 1CES1P23141
Pancreatic triacylglycerol lipasePNLIPP16233
Hepatic triacylglycerol lipaseLIPCP11150
Lysosomal acid lipase/cholesteryl ester hydrolaseLIPAP38571
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
Apolipoprotein A-IAPOA1P02647
Apolipoprotein EAPOEP02649
Apolipoprotein B-100APOBP04114
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference