Record Information
Version1.0
Creation date2019-10-22 17:24:33 UTC
Update date2020-02-24 19:11:11 UTC
Primary IDFDB094021
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(18:1(9Z)/16:0/16:0)
DescriptionTG(18:1(9Z)/16:0/16:0) 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(18:1(9Z)/16:0/16:0) is made up of one 9Z-octadecenoyl(R1), one hexadecanoyl(R2), and one hexadecanoyl(R3).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-oleoyl-2-palmitoyl-3-palmitoyl-glycerol SMPDB
TG(18:1/16:0/16:0) SMPDB
TG(18:1n9/16:0/16:0) SMPDB
TG(18:1w9/16:0/16:0) SMPDB
TG(50:1) SMPDB, HMDB
Tag(18:1(9Z)/16:0/16:0) SMPDB
Tag(18:1/16:0/16:0) SMPDB
Tag(18:1n9/16:0/16:0) SMPDB
Tag(18:1w9/16:0/16:0) SMPDB
Tag(50:1) SMPDB, HMDB
Triacylglycerol(18:1(9Z)/16:0/16:0) SMPDB
Triacylglycerol(18:1/16:0/16:0) SMPDB
Triacylglycerol(18:1n9/16:0/16:0) SMPDB
Triacylglycerol(18:1w9/16:0/16:0) SMPDB
Triacylglycerol(50:1) SMPDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(18:1(9Z)/16:0/16:0)SMPDB
1-Palmitoyl-2-palmitoyl-3-oleoyl-glycerolHMDB
TAG(16:0/16:0/18:1)HMDB
TAG(16:0/16:0/18:1n9)HMDB
TAG(16:0/16:0/18:1W9)HMDB
TG(16:0/16:0/18:1)HMDB
TG(16:0/16:0/18:1n9)HMDB
TG(16:0/16:0/18:1W9)HMDB
Tracylglycerol(16:0/16:0/18:1)HMDB
Tracylglycerol(16:0/16:0/18:1n9)HMDB
Tracylglycerol(16:0/16:0/18:1W9)HMDB
Tracylglycerol(50:1)HMDB
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.68ALOGPS
logP19.45ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity251.61 m³·mol⁻¹ChemAxon
Polarizability111.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC53H100O6
IUPAC name(2R)-2,3-bis(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
InChI IdentifierInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-/t50-/m1/s1
InChI KeyYHMDGPZOSGBQRH-YYSBDVFPSA-N
Isomeric SMILES[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Average Molecular Weight833.3575
Monoisotopic Molecular Weight832.751990932
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 Descriptors
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
MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-001i-0000000090-299b19287571b2af17ffSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 24V, positivesplash10-001i-0000000090-928944a718d4657aa18eSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 34V, positivesplash10-001i-0000050090-60aee82e21212e85b8abSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 38V, positivesplash10-003r-0000090080-a433ca058d496bd01afaSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 49V, positivesplash10-0fb9-0010090010-11a196fbbdd487c271dbSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 54V, positivesplash10-0fb9-0010090000-8474f27907c5240137deSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 74V, positivesplash10-0fc1-9532070000-5d1e3e10909877b7d9a1Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 83V, positivesplash10-000t-9521020000-39ab0b87062dc9299a5fSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 99V, positivesplash10-000t-9400000000-4e0ddd9058669beb2476Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 109V, positivesplash10-000t-9300000000-38d6f17b5e6b30d9e1f9Spectrum
MS/MSLC-MS/MS Spectrum - n/a 58V, positivesplash10-0fb9-0000090000-f24e58b2cd4b315d3e8fSpectrum
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