Record Information
Version1.0
Creation date2019-08-08 03:48:57 UTC
Update date2020-04-06 23:40:06 UTC
Primary IDFDB041724
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(a-25:0/i-18:0/18:0)[rac]
DescriptionTG(a-25:0/i-18:0/18:0)[rac], also known as triacylglycerol(61:0) or TG(61:0), 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. Based on a literature review a significant number of articles have been published on TG(a-25:0/i-18:0/18:0)[rac].
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-Anteisopentacosanoyl-2-isooctadecanoyl-3-stearoyl-glycerolHMDB
TG(a-25:0/i-18:0/18:0)HMDB
TG(61:0)HMDB
Tag(a-25:0/i-18:0/18:0)HMDB
Tag(61:0)HMDB
Triacylglycerol(a-25:0/i-18:0/18:0)HMDB
Triacylglycerol(61:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Anteisopentacosanoyl-2-isooctadecanoyl-3-octadecanoyl-glycerolHMDB
Tracylglycerol(a-25:0/i-18:0/18:0)HMDB
Tracylglycerol(61:0)HMDB
TG(a-25:0/i-18:0/18:0)[rac]Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.53ALOGPS
logP24.39ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity301 m³·mol⁻¹ChemAxon
Polarizability136.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC64H124O6
IUPAC name(2R)-2-[(16-methylheptadecanoyl)oxy]-3-(octadecanoyloxy)propyl 22-methyltetracosanoate
InChI IdentifierInChI=1S/C64H124O6/c1-6-8-9-10-11-12-13-14-19-23-29-34-39-44-49-54-62(65)68-57-61(70-64(67)56-51-46-41-36-31-26-25-27-32-37-42-47-52-59(3)4)58-69-63(66)55-50-45-40-35-30-24-21-18-16-15-17-20-22-28-33-38-43-48-53-60(5)7-2/h59-61H,6-58H2,1-5H3/t60?,61-/m1/s1
InChI KeyJATQFFGKYCRNNL-MBLVYYNZSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C
Average Molecular Weight989.69
Monoisotopic Molecular Weight988.939791713
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(a-25:0/i-18:0/18:0)[rac], non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-6145cab8eb72e01259d5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-6145cab8eb72e01259d5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1000009906-e8e7596cd083fd920873Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-bb09c3235d8e73e7fbc0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-bb09c3235d8e73e7fbc0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1011009906-0d4b4425c25c4a5eb5b6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-0045001409-266c0f15b81392ef97dfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06si-0059100100-53c34e61b40f019752a7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2097100100-53ed3aa363886f65b945Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-7161001329-0707940701999cc6364cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9161000141-cae4f91e21da2c4c70b3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-8596200120-cbedbccf9bbb649b8804Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-1c5b8b5aad9640d6b8a6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-1c5b8b5aad9640d6b8a6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e2-0009000909-94e5ce07ac297ad0d009Spectrum
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