Showing metabocard for TG(12:0/14:0/20:0) (LMDB01059)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-06 05:42:17 UTC
Update Date2016-08-06 20:10:20 UTC
LmdbLMDB01059
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(12:0/14:0/20:0)
DescriptionTG(12:0/14:0/20:0) 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(12:0/14:0/20:0) is made up of one dodecanoyl(R1), one tetradecanoyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolLipid Annotator, HMDB
TG(12:0/14:0/20:0)Lipid Annotator
TAG(46:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
1-dodecanoyl-2-myristoyl-3-arachidonyl-glycerolLipid Annotator, HMDB
Tracylglycerol(46:0)Lipid Annotator, HMDB
TAG(12:0/14:0/20:0)Lipid Annotator, HMDB
Tracylglycerol(12:0/14:0/20:0)Lipid Annotator, HMDB
1-dodecanoyl-2-tetradecanoyl-3-eicosanoyl-glycerolLipid Annotator, HMDB
TG(46:0)Lipid Annotator, HMDB
Chemical FormulaC49H94O6
Average Molecular Weight779.285
Monoisotopic Molecular Weight778.705040747
IUPAC Name(2S)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propyl icosanoate
Traditional Name(2S)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propyl icosanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
InChI KeyFNKDFKYDCKFOPA-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
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.54ALOGPS
logP18.04ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity232.09 m³·mol⁻¹ChemAxon
Polarizability104.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-cb27ab2db6d10d3b0e9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-cb27ab2db6d10d3b0e9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-0000490300-69d1359ca305f9334406Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0333150900-e07500c806a023bb1bf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-0292010000-978012f9c9a6919b16fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvj-2694000000-6ffc88f32fde78806228Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-7e107b6a89cda9ca21deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-7e107b6a89cda9ca21deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bb0-0004090400-5d73185ebc828925f551Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1230120900-34861dd6d67e5e8fcefcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mi-8370223900-43e62a5c60944cc4ff91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03du-3491001000-92ec65736eeada3bcab4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-089a4f4101af3f21a007Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-089a4f4101af3f21a007Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-0010490300-5ab083eaf88034d5aa74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
DrugBank IDNot Available
HMDB IDHMDB0095312
FooDB IDFDB067098
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 ID131803487
Kegg Compound IDNot Available
YMDB IDYMDB15713
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available