Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2019-11-26 02:58:05 UTC
Primary IDFDB002889
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycerol tritetradecanoate
DescriptionTG(14:0/14:0/14:0) 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(14:0/14:0/14:0) is made up of one tetradecanoyl(R1), one tetradecanoyl(R2), and one tetradecanoyl(R3).
CAS Number555-45-3
Structure
Thumb
Synonyms
SynonymSource
1,2,3-Propanetriol tritetradecanoateChEBI
1,2,3-TrimyristoylglycerolChEBI
1,2,3-TritetradecanoylglycerolChEBI
Glycerol trimyristateChEBI
Glyceryl trimyristateChEBI
Glyceryl tritetradecanoateChEBI
Myristic acid triglycerideChEBI
Myristic triglycerideChEBI
MyristinChEBI
TAG(14:0/14:0/14:0)ChEBI
TAG(42:0)ChEBI
Tetradecanoic acid, 1,2,3-propanetriyl esterChEBI
TG 14:0/14:0/14:0ChEBI
TG(42:0)ChEBI
Tracylglycerol(14:0/14:0/14:0)ChEBI
Tracylglycerol(42:0)ChEBI
TrimyristoylglycerolChEBI
TritetradecanoylglycerolChEBI
1,2,3-Propanetriol tritetradecanoic acidGenerator
Glycerol trimyristic acidGenerator
Glyceryl trimyristic acidGenerator
Glyceryl tritetradecanoic acidGenerator
Myristate triglycerideGenerator
Tetradecanoate, 1,2,3-propanetriyl esterGenerator
1,2,3-Tritetradecanoyl-rac-glycerolHMDB
1-Myristoyl-2-myristoyl-3-myristoyl-glycerolHMDB
1-Tetradecanoyl-2-tetradecanoyl-3-tetradecanoyl-glycerolHMDB
2,3-Bis(tetradecanoyloxy)propyl myristateHMDB
Dynasan 114HMDB
Glycerol tritetradecanoateHMDB
Myristin, tri- (8ci)HMDB
Tetradecanoic acid, 1,1',1''-(1,2,3-propanetriyl) esterHMDB
Tri-myristinHMDB
TriacylglycerolHMDB
TriglycerideHMDB
TrimyristinHMDB
TG(14:0/14:0/14:0)Lipid Annotator, ChEBI
Myristin, tri-biospider
Myristin, tri- (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility1.3e-05 g/LALOGPS
logP10.31ALOGPS
logP16.26ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity213.68 m³·mol⁻¹ChemAxon
Polarizability96.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC45H86O6
IUPAC name1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate
InChI IdentifierInChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
InChI KeyDUXYWXYOBMKGIN-UHFFFAOYSA-N
Isomeric SMILES[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
Average Molecular Weight723.1607
Monoisotopic Molecular Weight722.642440484
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 74.74%; H 11.99%; O 13.27%DFC
Melting PointMp 58.5°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 tritetradecanoate, non-derivatized, GC-MS Spectrumsplash10-01ot-3192600000-544e33d6694aa5ccf3e5Spectrum
GC-MSGlycerol tritetradecanoate, non-derivatized, GC-MS Spectrumsplash10-01ot-3192600000-544e33d6694aa5ccf3e5Spectrum
Predicted GC-MSGlycerol tritetradecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-396577773223fda3ba4fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-396577773223fda3ba4fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0000900700-9dda28d1e6f293f607a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0070510900-dfb0ad823350a6dc3139Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pxs-0090200000-e06b0c234354638d5127Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-0290100000-ae1db544e278fbf885f9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uii-0090090900-07e83a6429c414defd46Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-5020305900-6df82ce747d12f594b5bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08g0-9151317100-81a3f1d03a780081c9c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0909-2392110000-70fab857e040f8a773ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0010900700-60e08461be3e70355fa4Spectrum
NMRNot Available
ChemSpider ID10675
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11148
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB42061
CRC / DFC (Dictionary of Food Compounds) IDCPB44-P:CPB44-P
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
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference