Record Information
Version1.0
Creation date2019-08-16 18:40:59 UTC
Update date2019-08-16 18:40:59 UTC
Primary IDFDB081008
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(i-18:0/a-21:0/15:0)[rac]
DescriptionTG(i-18:0/a-21:0/15:0)[rac], also known as TG(54:0) or triacylglycerol, 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. TG(i-18:0/a-21:0/15:0)[rac] is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(2R)-1-[(16-Methylheptadecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl 18-methylicosanoic acidHMDB
1-Isooctadecanoyl-2-anteisoheneicosanoyl-3-pentadecanoyl-glycerolHMDB
TG(54:0)HMDB
TG(I-18:0/a-21:0/15:0)HMDB
TriacylglycerolHMDB
TAG(i-18:0/a-21:0/15:0)HMDB
TriglycerideHMDB
Tracylglycerol(i-18:0/a-21:0/15:0)HMDB
Tracylglycerol(54:0)HMDB
TAG(54:0)HMDB
TG(i-18:0/a-21:0/15:0)[rac]Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.52ALOGPS
logP21.28ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity268.79 m³·mol⁻¹ChemAxon
Polarizability121.43 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC57H110O6
IUPAC name(2R)-1-[(16-methylheptadecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl 18-methylicosanoate
InChI IdentifierInChI=1S/C57H110O6/c1-6-8-9-10-11-12-13-22-27-32-37-42-47-55(58)61-50-54(51-62-56(59)48-43-38-33-28-23-19-18-20-25-30-35-40-45-52(3)4)63-57(60)49-44-39-34-29-24-17-15-14-16-21-26-31-36-41-46-53(5)7-2/h52-54H,6-51H2,1-5H3/t53?,54-/m1/s1
InChI KeyRQCYMVAVWNPPMN-HVISTYRSSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
Average Molecular Weight891.501
Monoisotopic Molecular Weight890.830241262
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 DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aov-0000049030-879c03de801c61856fb9View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference