Record Information
Version1.0
Creation date2019-08-07 22:06:40 UTC
Update date2020-04-06 23:39:36 UTC
Primary IDFDB036860
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(i-20:0/i-22:0/i-18:0)
DescriptionTG(i-20:0/i-22:0/i-18:0) 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-20:0/i-22:0/i-18:0) is made up of one 18-methylnonadecanoyl(R1), one 20-methylheneicosanoyl(R2), and one 16-methylheptadecanoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-isoeicosanoyl-2-isodocosanoyl-3-isooctadecanoyl-glycerolSMPDB, HMDB
TG(i-20:0/i-22:0/i-18:0)SMPDB
TG(60:0)SMPDB, HMDB
Tag(i-20:0/i-22:0/i-18:0)SMPDB, HMDB
Tag(60:0)SMPDB, HMDB
Triacylglycerol(i-20:0/i-22:0/i-18:0)SMPDB, HMDB
Triacylglycerol(60:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-20:0/i-22:0/i-18:0)Lipid Annotator, HMDB
Tracylglycerol(60:0)Lipid Annotator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.35ALOGPS
logP23.79ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity296.35 m³·mol⁻¹ChemAxon
Polarizability134.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC63H122O6
IUPAC name(2S)-1-[(16-methylheptadecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 20-methylhenicosanoate
InChI IdentifierInChI=1S/C63H122O6/c1-57(2)49-43-37-31-25-19-13-9-7-8-10-16-24-30-36-42-48-54-63(66)69-60(56-68-62(65)53-47-41-35-29-23-18-17-21-27-33-39-45-51-59(5)6)55-67-61(64)52-46-40-34-28-22-15-12-11-14-20-26-32-38-44-50-58(3)4/h57-60H,7-56H2,1-6H3/t60-/m0/s1
InChI KeyGIPUSDCYSBWTFP-WDLSKMLESA-N
Isomeric SMILES[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
Average Molecular Weight975.663
Monoisotopic Molecular Weight974.924141648
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, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rf-0000009002-b8aa21d43ed4551c2928Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02hc-0095002001-754f1ae056dc5ec4b8c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03yl-0096001000-77e06b2b474c641ce643Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02au-3096000000-5416c33247de69071e90Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0036006009-fd6d1eb46bb297f45f94Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0300-0019001000-9b01f3980137534a4d57Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0910-1039001000-1e84af9993811910f27fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-57face8254241680beceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-57face8254241680beceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-57face8254241680beceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-0040009004-b2c98956ac79608db7ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5424004029-d5eb5b8a265652105cfcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9327003032-8137804865d5d8957069Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-4529000000-966e4e6cf51c55688008Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rf-0010009002-376b58b31e4de4a68194Spectrum
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