Showing metabocard for TG(12:0/12:0/12:0) (BMDB0011188)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:14:19 UTC
Update Date2020-04-22 15:43:10 UTC
BMDB IDBMDB0011188
Secondary Accession Numbers
  • BMDB11188
Metabolite Identification
Common NameTG(12:0/12:0/12:0)
DescriptionTG(12:0/12:0/12:0), also known as tg(12:0/12:0/12:0) or tg(12:0/12:0/12:0), belongs to the class of organic compounds known as tg(12:0/12:0/12:0)s. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Thus, TG(12:0/12:0/12:0) is considered to be a triradylglycerol lipid molecule. TG(12:0/12:0/12:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(12:0/12:0/12:0) exists in all eukaryotes, ranging from yeast to humans. TG(12:0/12:0/12:0) can be biosynthesized from DG(12:0/12:0/0:0) and lauroyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In cattle, TG(12:0/12:0/12:0) is involved in the metabolic pathway called de novo tg(12:0/12:0/12:0) biosynthesis TG(12:0/12:0/12:0) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3-TridodecanoylglycerolHMDB
1,2,3-TrilauroylglycerolHMDB
Dodecanoic acid 1,2,3-propanetriyl esterHMDB
Glycerin trilaurateHMDB
Glycerol trilaurateHMDB
Glyceryl tridodecanoateHMDB
Glyceryl trilaurateHMDB
Lauric acid triglycerideHMDB
Lauric acid triglycerin esterHMDB
Propane-1,2,3-triyl trilaurateHMDB
TG 12:0/12:0/12:0HMDB
TridodecanoinHMDB
Tridodecanoyl glycerolHMDB
TridodecanoylglycerolHMDB
TrilauroylglycerolHMDB
Dodecanoate 1,2,3-propanetriyl esterHMDB
Glycerin trilauric acidHMDB
Glycerol trilauric acidHMDB
Glyceryl tridodecanoic acidHMDB
Glyceryl trilauric acidHMDB
Laate triglycerideHMDB
Laic acid triglycerideHMDB
Laate triglycerin esterHMDB
Laic acid triglycerin esterHMDB
Propane-1,2,3-triyl trilauric acidHMDB
Glycerin trilaateHMDB
Glycerin trilaic acidHMDB
Glycerol trilaateHMDB
Glycerol trilaic acidHMDB
Glyceryl trilaateHMDB
Glyceryl trilaic acidHMDB
Propane-1,2,3-triyl trilaateHMDB
Propane-1,2,3-triyl trilaic acidHMDB
Tracylglycerol(12:0/12:0/12:0)HMDB
Tracylglycerol(36:0)HMDB
1-Dodecanoyl-2-dodecanoyl-3-dodecanoyl-glycerolHMDB
TriglycerideHMDB
TG(36:0)HMDB
TAG(36:0)HMDB
TAG(12:0/12:0/12:0)HMDB
TriacylglycerolHMDB
TrilaurinHMDB
TG(12:0/12:0/12:0)Lipid Annotator, ChEBI
Chemical FormulaC39H74O6
Average Molecular Weight639.0013
Monoisotopic Molecular Weight638.5485401
IUPAC Name1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate
Traditional Name1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate
CAS Registry Number538-24-9
SMILES
[H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
InChI KeyVMPHSYLJUKZBJJ-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.73ALOGPS
logP13.59ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity186.08 m³·mol⁻¹ChemAxon
Polarizability82.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-3751900000-186ab5f4aeb9dcd0e97bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-3751900000-186ab5f4aeb9dcd0e97bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-f0a58fa5fad480d99bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-f0a58fa5fad480d99bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000907000-ab658a63ebc1bf1cb2e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-5dfb05e6553aa8729621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-5dfb05e6553aa8729621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4q-0090909000-7e0e947d313b7e4974cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-65bd852687bb227267a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-65bd852687bb227267a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0100907000-9ebd50ecc56178ec88c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0330709000-f808d6e66ac99e938d36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004s-0390301000-f6dbb62ac5df927a6e8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0092-1950300000-c6be0d26c1f534f7d613View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1110329000-7fa56409688ae35da8c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-4513391000-709b5c1ed2eb8fcfcf51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-1790210000-41ed924482264ba34297View in MoNA
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011188
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002906
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10851
PDB IDNot Available
ChEBI ID77389
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available