Record Information
Version1.0
Creation date2020-04-03 16:31:42 UTC
Update date2020-04-03 16:31:43 UTC
Primary IDFDB098112
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(16:0/14:1(9Z)/18:0)
DescriptionTG(16:0/14:1(9Z)/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(16:0/14:1(9Z)/18:0) is made up of one hexadecanoyl(R1), one 9Z-tetradecenoyl(R2), and one octadecanoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-Hexadecanoyl-2-(9Z-tetradecenoyl)-3-octadecanoyl-glycerolHMDB
1-Palmitoyl-2-myristoleoyl-3-stearoyl-glycerolHMDB
TAG(16:0/14:1/18:0)HMDB
TAG(48:1)HMDB
TG(16:0/14:1/18:0)HMDB
TG(48:1)HMDB
Tracylglycerol(16:0/14:1/18:0)HMDB
Tracylglycerol(48:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/14:1(9Z)/18:0)Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.63ALOGPS
logP18.56ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity242.41 m³·mol⁻¹ChemAxon
Polarizability107.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC51H96O6
IUPAC name(2S)-3-(hexadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl octadecanoate
InChI IdentifierInChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h15,18,48H,4-14,16-17,19-47H2,1-3H3/b18-15-/t48-/m0/s1
InChI KeyFTSVKEQEERVOIA-CVGXBFGDSA-N
Isomeric SMILES[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC
Average Molecular Weight805.323
Monoisotopic Molecular Weight804.720690811
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTG(16:0/14:1(9Z)/18:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-1a4d7c64f2baaea3d772Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-1a4d7c64f2baaea3d772Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i1-0000090020-34b008d7565545178d43Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0as0-0090010010-de4c3e68cc809924e2a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5i-0090000000-4473d565fbd071acf45cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1090000000-d2cd5880bafab54aadbfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-d297e889b670b318c3c3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-d297e889b670b318c3c3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-d297e889b670b318c3c3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090060070-7a0ac714e7288b7ebf4bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-0091010000-9a06433460d159f3e177Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-1090000000-82dd58579f293e2a7dfdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-209a934d289d8c67d0ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-209a934d289d8c67d0ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i1-0010090020-40adb8e7ef785f99097dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-72e91ce9034bc4434882Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-72e91ce9034bc4434882Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xso-0040090040-0b5e266004a6cca1057bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3150050590-9f6c43876add7f5c72d1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9230011400-499b04a8afc7e6f308a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-4293021000-6de4484e920c28cc0aa9Spectrum
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