Showing metabocard for TG(21:0/13:0/16:0) (BMDB0069367)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 20:25:03 UTC
Update Date2020-05-21 16:29:12 UTC
BMDB IDBMDB0069367
Secondary Accession Numbers
  • BMDB69367
Metabolite Identification
Common NameTG(21:0/13:0/16:0)
DescriptionTG(21:0/13:0/16:0) 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(21:0/13:0/16:0) is made up of one heneicosanoyl(R1), one tridecanoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-tridecyloyl-3-palmitoyl-glycerol SMPDB, HMDB
TG(50:0) SMPDB, HMDB
Tag(21:0/13:0/16:0) SMPDB, HMDB
Tag(50:0) SMPDB, HMDB
Triacylglycerol(21:0/13:0/16:0) SMPDB, HMDB
Triacylglycerol(50:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(21:0/13:0/16:0)SMPDB
1-heneicosyloyl-2-animal fats-3-hexadecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator
1-heneicosyloyl-2-tridecyloyl-3-palmitoyl-glycerolLipid Annotator
TAG(21:0/13:0/16:0)Lipid Annotator
Tracylglycerol(21:0/13:0/16:0)Lipid Annotator, HMDB
Tracylglycerol(50:0)Lipid Annotator, HMDB
TAG(50:0)Lipid Annotator
TG(50:0)Lipid Annotator
Chemical FormulaC53H102O6
Average Molecular Weight835.393
Monoisotopic Molecular Weight834.767641004
IUPAC Name(2R)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl henicosanoate
Traditional Name(2R)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-33-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-34-31-29-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m1/s1
InChI KeyQYTGCAXLBGVWTP-VCZQVZGSSA-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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
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
logP10.64ALOGPS
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
Polarizability113.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-1588421d9f01dd529931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-1588421d9f01dd529931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0amr-0000094030-8436c804906b1cde2195View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0096002010-3755ee55be7e75c06527View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0096000000-6e92070bb3365000d2f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3294000000-2d8b34a75199f9da57a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003u-0009099090-140ba3a923a02eec5b24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0053032090-843ea523cf937951552bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054y-0192010000-91906e0d55c7647d8923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1194000000-f7d452c00f6c304c71abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3510021290-4bec36d1c2dac3a0d4ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-9700001410-be497c18abbc0dda5955View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-5953001000-e39c9536eaaaf22f47d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adr-0000094030-735eb37b83e3b7db74b9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0065989
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB038016
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Diacylglycerol O-acyltransferase 1
General function:
Not Available
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:
DGAT1
Uniprot ID:
Q8MK44
Molecular weight:
55602.0
Reactions
DG(21:0/13:0/0:0) + Palmityl-CoA → TG(21:0/13:0/16:0) + Coenzyme Adetails