TG(18:0/14:0/18:0)[iso3] (CHEM039646)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 18:09:56 UTC
Update Date2016-11-09 01:22:06 UTC
Accession NumberCHEM039646
Identification
Common NameTG(18:0/14:0/18:0)[iso3]
ClassSmall Molecule
DescriptionTG(18:0/14:0/18:0), 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(18:0/14:0/18:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolLipid Annotator, HMDB
1-stearoyl-2-myristoyl-3-stearoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(18:0/14:0/18:0)Lipid Annotator
TAG(18:0/14:0/18:0)Lipid Annotator, HMDB
Tracylglycerol(50:0)Lipid Annotator, HMDB
TAG(50:0)Lipid Annotator, HMDB
TG(50:0)Lipid Annotator, HMDB
1-octadecanoyl-2-tetradecanoyl-3-octadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(18:0/14:0/18:0)Lipid Annotator, HMDB
Chemical FormulaC53H102O6
Average Molecular Mass835.373 g/mol
Monoisotopic Mass834.768 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate
Traditional Name3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate
SMILES[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI IdentifierInChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3
InChI KeyMARPCPMDFOPPJX-UHFFFAOYSA-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
logP10.64ALOGPS
logP19.81ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity250.49 m³·mol⁻¹ChemAxon
Polarizability113.28 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, Negativesplash10-001i-0061042090-e6e056bcdc7d7e770beaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pir-0092010000-b8d9207ffaf0f2f1257dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-1092010000-9d96cf289fddc3ee94eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-1588421d9f01dd529931Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-1588421d9f01dd529931Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-0000099070-21432568262a451738f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-0030099070-e20dea70ad4263548f9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-0090099090-9c666b8faa3a1544a66bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5340023190-b73492633a73038b3563Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074i-9240101310-7105811bf3ff0df8ccf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g0-4192101000-75e73c2b1c0266a64dacSpectrum
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 IDHMDB0010427
FooDB IDFDB027578
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID474882
ChEBI IDNot Available
PubChem Compound ID545588
Kegg Compound IDNot Available
YMDB IDNot Available
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.