Record Information
Version1.0
Creation date2020-04-20 19:52:09 UTC
Update date2020-04-21 18:03:20 UTC
Primary IDFDB112357
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(16:1(9Z)/18:1(11Z)/18:1(11Z))
DescriptionTG(16:1(9Z)/18:1(11Z)/18:1(11Z)) 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(16:1(9Z)/18:1(11Z)/18:1(11Z)) is made up of one 9Z-hexadecenoyl(R1), one 11Z-octadecenoyl(R2), and one 11Z-octadecenoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-(9Z-Hexadecenoyl)-2-(11Z-octadecenoyl)-3-(11Z-octadecenoyl)-glycerolHMDB
1-Palmitoleoyl-2-vaccenoyl-3-vaccenoyl-glycerolHMDB
TAG(16:1/18:1/18:1)HMDB
TAG(52:3)HMDB
TG(16:1/18:1/18:1)HMDB
TG(52:3)HMDB
Tracylglycerol(16:1/18:1/18:1)HMDB
Tracylglycerol(52:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/18:1(11Z)/18:1(11Z))Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility6.2e-06 g/LALOGPS
logP10.74ALOGPS
logP19.62ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity263.04 m³·mol⁻¹ChemAxon
Polarizability112.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC55H100O6
IUPAC name(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate
InChI IdentifierInChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h19-24,52H,4-18,25-51H2,1-3H3/b22-19-,23-20-,24-21-/t52-/m0/s1
InChI KeyFVASQEUWMANRGF-KACSEKLOSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
Average Molecular Weight857.399
Monoisotopic Molecular Weight856.75199094
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
OntologyNo ontology term
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, Positivesplash10-00di-0000000090-4d88e2c665c3baca2de7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-4d88e2c665c3baca2de7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zk9-0000099070-3a6cade2740e4ad090aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0lzi-0090010010-932395db9aebfd28f6f0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gx9-0090000000-f3eb551fb3e781f39db1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f8i-1090000000-a34e77620ec5b0278fdcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-9bbc198db99a137e513fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-9bbc198db99a137e513fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-0090090090-d610e74635d9b99e8498Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4330062790-69be29a20a2133ef9c8eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9240010410-bebdd4504b63e3434c04Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-3490001000-63e46a0227850af1cc12Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-b2f5e40735af22577f39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-b2f5e40735af22577f39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zk9-0030099070-e7f01b48fd5a51e4d446Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-dd9c9dd4800d070d7670Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-dd9c9dd4800d070d7670Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-dd9c9dd4800d070d7670Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0083060090-346e22200ccc62a17027Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-0059010000-e3d27ec1180175c00876Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2095000000-dabdea77ec16c95537b7Spectrum
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