Record Information
Version1.0
Creation date2019-08-16 09:21:05 UTC
Update date2020-04-06 23:41:44 UTC
Primary IDFDB079230
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(a-17:0/i-21:0/i-21:0)[rac]
DescriptionTG(a-17:0/i-21:0/i-21:0)[rac] 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(a-17:0/i-21:0/i-21:0)[rac] is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-anteisoheptadecanoyl-2-isoheneicosanoyl-3-isoheneicosanoyl-glycerolLipid Annotator, HMDB
TAG(59:0)Lipid Annotator, HMDB
Tracylglycerol(a-17:0/i-21:0/i-21:0)Lipid Annotator, HMDB
TG(a-17:0/i-21:0/i-21:0)[rac]Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(a-17:0/i-21:0/i-21:0)Lipid Annotator, HMDB
TG(a-17:0/i-21:0/i-21:0)Lipid Annotator, HMDB
Tracylglycerol(59:0)Lipid Annotator, HMDB
TG(59:0)Lipid Annotator, HMDB
(2R)-1-[(14-Methylhexadecanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl 19-methylicosanoic acidGenerator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.41ALOGPS
logP23.34ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity291.74 m³·mol⁻¹ChemAxon
Polarizability131.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC62H120O6
IUPAC name(2R)-1-[(14-methylhexadecanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl 19-methylicosanoate
InChI IdentifierInChI=1S/C62H120O6/c1-7-58(6)50-44-38-32-26-22-23-28-34-40-46-52-61(64)67-55-59(68-62(65)53-47-41-35-29-21-17-13-9-11-15-19-25-31-37-43-49-57(4)5)54-66-60(63)51-45-39-33-27-20-16-12-8-10-14-18-24-30-36-42-48-56(2)3/h56-59H,7-55H2,1-6H3/t58?,59-/m1/s1
InChI KeyXELOAAKVGJLCFA-PFUDJBDGSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
Average Molecular Weight961.636
Monoisotopic Molecular Weight960.908491584
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, Positivesplash10-004i-0000000009-16edc538edaa0fef16ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-16edc538edaa0fef16ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pf-0000009003-75d3a89b5693616fd594Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5202004019-22ce8be6d392d11d44f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9203002101-b984f2cdd2e7c77e8162Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4409000100-187a871970e75ea9d2d6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-6bde2496a564c575e216Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-6bde2496a564c575e216Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0196-0090009009-c20df042924217960e03Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pf-0000009003-578acaf9790280406c19Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0036006009-5c2ba5c04ef627763559Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v00-0019002000-db3cca7fdde739874e0bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kxr-1029002000-ea130f7879c48ec24804Spectrum
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