Record Information
Version1.0
Creation date2019-08-08 06:05:31 UTC
Update date2020-04-06 23:40:16 UTC
Primary IDFDB043516
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(8:0/i-14:0/10:0)
DescriptionTG(8:0/i-14:0/10:0) 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(8:0/i-14:0/10:0) is made up of one octanoyl(R1), one 12-methyltridecanoyl(R2), and one decanoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-Capryloyl-2-isotetradecanoyl-3-decanoyl-glycerolHMDB
TG(32:0)HMDB
Tag(8:0/i-14:0/10:0)HMDB
Tag(32:0)HMDB
Triacylglycerol(8:0/i-14:0/10:0)HMDB
Triacylglycerol(32:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Capryloyl-2-isotetradecanoyl-3-animal fats-glycerolHMDB
Tracylglycerol(32:0)HMDB
Tracylglycerol(8:0/i-14:0/10:0)HMDB
1-Octanoyl-2-isotetradecanoyl-3-decanoic acid-glycerolHMDB
TG(8:0/i-14:0/10:0)SMPDB
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP8.94ALOGPS
logP11.65ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity167.62 m³·mol⁻¹ChemAxon
Polarizability74.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC35H66O6
IUPAC name(2S)-1-(decanoyloxy)-3-(octanoyloxy)propan-2-yl 12-methyltridecanoate
InChI IdentifierInChI=1S/C35H66O6/c1-5-7-9-11-14-19-23-27-34(37)40-30-32(29-39-33(36)26-22-17-10-8-6-2)41-35(38)28-24-20-16-13-12-15-18-21-25-31(3)4/h31-32H,5-30H2,1-4H3/t32-/m0/s1
InChI KeyGOXFBCAXNILVCV-YTTGMZPUSA-N
Isomeric SMILES[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
Average Molecular Weight582.907
Monoisotopic Molecular Weight582.485939845
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, Positivesplash10-0udi-0000009000-4c76ec6107ccb7af929fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-4c76ec6107ccb7af929fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dj9-0004930000-11fc179d1293e67a6ef1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4332290000-4ba4498e7572168d8257Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-9321110000-16972f1d8c1bb9b44b01Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9360000000-a613c486bcb6f1025d6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-33268f40f06e2cbe7453Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-33268f40f06e2cbe7453Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03io-0909990000-77864d1222a905c03dd2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-0943480000-5f0351abf402501a8b1eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdl-0890100000-706e08485dad9582c630Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-0940000000-2d56dfbddff21768919fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-fd35969aa4d97408aa08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-fd35969aa4d97408aa08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dj0-0104930000-5cab87f5494a917f82caSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464Spectrum
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