Record Information
Version1.0
Creation date2019-08-08 00:58:16 UTC
Update date2020-04-06 23:39:51 UTC
Primary IDFDB039274
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(a-21:0/21:0/22:0)[rac]
DescriptionTG(a-21:0/21:0/22:0) 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(a-21:0/21:0/22:0) is made up of one 18-methyleicosanoyl(R1), one heneicosanoyl(R2), and one docosanoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-anteisoheneicosanoyl-2-heneicosyloyl-3-behenoyl-glycerolSMPDB, HMDB
TG(a-21:0/21:0/22:0)SMPDB, HMDB
TG(64:0)SMPDB, HMDB
Tag(a-21:0/21:0/22:0)SMPDB, HMDB
Tag(64:0)SMPDB, HMDB
Triacylglycerol(a-21:0/21:0/22:0)SMPDB, HMDB
Triacylglycerol(64:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-anteisoheneicosanoyl-2-heneicosyloyl-3-docosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(64:0)Lipid Annotator, HMDB
TG(a-21:0/21:0/22:0)[rac]Lipid Annotator
Tracylglycerol(a-21:0/21:0/22:0)Lipid Annotator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.57ALOGPS
logP25.88ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count65ChemAxon
Refractivity314.85 m³·mol⁻¹ChemAxon
Polarizability143.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC55H106O6
IUPAC name(2R)-2-(henicosanoyloxy)-3-[(18-methylicosanoyl)oxy]propyl docosanoate
InChI IdentifierInChI=1S/C55H106O6/c1-6-8-9-10-11-23-30-35-40-45-53(56)59-48-52(61-55(58)47-42-37-32-27-22-18-14-15-19-24-28-33-38-43-50(3)4)49-60-54(57)46-41-36-31-26-21-17-13-12-16-20-25-29-34-39-44-51(5)7-2/h50-52H,6-49H2,1-5H3/t51?,52-/m1/s1
InChI KeyJFTVTESSFDYLJJ-VMIICISDSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C
Average Molecular Weight863.447
Monoisotopic Molecular Weight862.798941133
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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5f-7000009900-9e7ca87047f84d0fc037Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-7003009900-8003b2446acc1f78789fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-8009002300-a371c8059c9bd810f1b6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi0-0009000000-186a8d166fa937161f62Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kbr-1009000100-608a49c114c88d1b5db5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-9104001100-dcc512d5f5ad94373cd3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9217001200-b93a00a674bbf961377bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2209000000-2f54bf42cc7ae9b27090Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fk-9009009900-4e818e755f20d5cc0da8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570Spectrum
NMRNot Available
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