Record Information
Version1.0
Creation date2019-08-08 03:29:57 UTC
Update date2020-04-06 23:40:05 UTC
Primary IDFDB041468
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(i-24:0/a-25:0/14:0)[rac]
DescriptionTG(i-24:0/a-25:0/14:0) 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(i-24:0/a-25:0/14:0) is made up of one 22-methyltricosanoyl(R1), one 22-methyltetracosanoyl(R2), and one tetradecanoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-isotetracosanoyl-2-anteisopentacosanoyl-3-myristoyl-glycerolSMPDB, HMDB
TG(i-24:0/a-25:0/14:0)SMPDB, HMDB
TG(63:0)SMPDB, HMDB
Tag(i-24:0/a-25:0/14:0)SMPDB, HMDB
Tag(63:0)SMPDB, HMDB
Triacylglycerol(i-24:0/a-25:0/14:0)SMPDB, HMDB
Triacylglycerol(63:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isotetracosanoyl-2-anteisopentacosanoyl-3-tetradecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(63:0)Lipid Annotator, HMDB
Tracylglycerol(i-24:0/a-25:0/14:0)Lipid Annotator, HMDB
TG(i-24:0/a-25:0/14:0)[rac]Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.5ALOGPS
logP25.28ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count63ChemAxon
Refractivity310.2 m³·mol⁻¹ChemAxon
Polarizability140.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC66H128O6
IUPAC name(2R)-1-[(22-methyltricosanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl 22-methyltetracosanoate
InChI IdentifierInChI=1S/C66H128O6/c1-6-8-9-10-11-12-29-36-41-46-51-56-64(67)70-59-63(60-71-65(68)57-52-47-42-37-32-27-23-19-15-13-17-21-25-30-34-39-44-49-54-61(3)4)72-66(69)58-53-48-43-38-33-28-24-20-16-14-18-22-26-31-35-40-45-50-55-62(5)7-2/h61-63H,6-60H2,1-5H3/t62?,63-/m1/s1
InChI KeyHCUQPNLUZVWNHS-SCAWFODCSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
Average Molecular Weight1017.744
Monoisotopic Molecular Weight1016.971091842
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTG(i-24:0/a-25:0/14:0)[rac], non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d1113ca848777ebd2edfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d1113ca848777ebd2edfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3000009400-50194879c093aaaa1f31Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-069s-1059002000-581620975a612d383544Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0691-0069101000-6d620a460abddcb06ddaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rr-3049000000-8f44bb4784a6c1854957Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-01cba8a4d22c6c7cb1daSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-01cba8a4d22c6c7cb1daSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9009009900-9d0bd6a3c5117b963a1aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-fbf0e902d361892db9c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-fbf0e902d361892db9c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3001009400-153ef89f11052bd5d4a0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9035104200-9d6f7a6a4480fe38a6deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-2078902100-c5102d3be80e67e77626Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar0-1159301000-3341f52d50447926e36fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9003001003-c85013648c9c0307812bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avr-9005000104-86c6d74d57f76e532144Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-8639510020-0377a58b418ef3e7608fSpectrum
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