Record Information
Version1.0
Creation date2019-08-08 05:25:52 UTC
Update date2020-04-06 23:40:13 UTC
Primary IDFDB043004
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(a-25:0/i-14:0/i-15:0)[rac]
DescriptionTG(a-25:0/i-14:0/i-15:0) 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-25:0/i-14:0/i-15:0) is made up of one 22-methyltetracosanoyl(R1), one 12-methyltridecanoyl(R2), and one 13-methyltetradecanoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-anteisopentacosanoyl-2-isotetradecanoyl-3-isopentadecanoyl-glycerolSMPDB, HMDB
TG(a-25:0/i-14:0/i-15:0)SMPDB, HMDB
TG(54:0)SMPDB, HMDB
Tag(a-25:0/i-14:0/i-15:0)SMPDB, HMDB
Tag(54:0)SMPDB, HMDB
Triacylglycerol(a-25:0/i-14:0/i-15:0)SMPDB, HMDB
Triacylglycerol(54:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(a-25:0/i-14:0/i-15:0)Lipid Annotator, HMDB
Tracylglycerol(54:0)Lipid Annotator, HMDB
TG(a-25:0/i-14:0/i-15:0)[rac]Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility1.0e-05 g/LALOGPS
logP10.42ALOGPS
logP21.12ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity268.74 m³·mol⁻¹ChemAxon
Polarizability121.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC57H110O6
IUPAC name(2S)-3-[(13-methyltetradecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl 22-methyltetracosanoate
InChI IdentifierInChI=1S/C57H110O6/c1-7-53(6)45-39-33-27-20-16-14-12-10-8-9-11-13-15-17-21-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-23-26-32-38-44-52(4)5)50-62-56(59)47-41-35-29-22-18-19-25-31-37-43-51(2)3/h51-54H,7-50H2,1-6H3/t53?,54-/m0/s1
InChI KeyVHGQRSQVHFQSEL-IRYQEYNCSA-N
Isomeric SMILES[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btd-0000049030-c81048bbc779b8d81b1cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-b360d413a092fefef62eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-b360d413a092fefef62eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-b360d413a092fefef62eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-7321003090-ae1a442c36358c5f9385Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9210001010-6bbf091f19120909734eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cdi-9282100000-f1c195980defa0bb00c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0di4-0010049030-73c20d14a054d46b43c8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0292-0090099090-b176c3a6ca2fb6886ad2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0063014090-98a3772a87374b80f978Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0092101000-cb2fd680bfa464622762Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-1194101000-975dab8662eca48fe651Spectrum
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