TG(16:0/18:0/20:0)[iso6] (CHEM035874)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 06:44:14 UTC
Update Date2016-11-09 01:21:23 UTC
Accession NumberCHEM035874
Identification
Common NameTG(16:0/18:0/20:0)[iso6]
ClassSmall Molecule
DescriptionTG(16:0/18:0/20:0), also known as triacylglycerol or triglyceride, 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. TG(16:0/18:0/20:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(16:0/18:0/20:0) exists in all eukaryotes, ranging from yeast to humans. In cattle, TG(16:0/18:0/20:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:0/18:0/20:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
Tracylglycerol(16:0/18:0/20:0)HMDB
1-Palmitoyl-2-stearoyl-3-arachidonyl-glycerolHMDB
TriglycerideHMDB
TAG(16:0/18:0/20:0)HMDB
Tracylglycerol(54:0)HMDB
TAG(54:0)HMDB
1-Hexadecanoyl-2-octadecanoyl-3-eicosanoyl-glycerolHMDB
TG(54:0)HMDB
TG(16:0/18:0/20:0)Lipid Annotator
Chemical FormulaC57H110O6
Average Molecular Mass891.480 g/mol
Monoisotopic Mass890.830 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl icosanoate
Traditional Name(2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m1/s1
InChI KeyDHDAMQPBPJWJEI-AXAMJWTMSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.68ALOGPS
logP21.59ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity268.9 m³·mol⁻¹ChemAxon
Polarizability122.02 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a73-0000049030-67ab0acd6989c79e164eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06rl-0092001010-5a56d3bb38fb9afdd2e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0094000000-4b16f74a2401c1225bb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-2092000000-c5c22f18c83a7ae8b877Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3160012190-1bbde47c667714064403Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06di-9250001220-90c8f9c4cf5f22510fbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-6597101100-670fd9d80c00872c7300Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04i8-0004009040-05f0471d6a0366e8b45dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7c-0020049030-9f9c5f2b47db3edf7a9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-b360d413a092fefef62eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-b360d413a092fefef62eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-b360d413a092fefef62eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0054015090-bd8debac84f35542dd01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bti-0098002000-0f39e7208db7b58cc747Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-1095001000-494a92e74839f8357450Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0005366
FooDB IDFDB094718
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131750339
Kegg Compound IDNot Available
YMDB IDYMDB15842
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17.