Showing metabocard for TG(10:0/13:0/16:0) (BMDB0074731)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-06 03:42:17 UTC
Update Date2020-05-21 16:29:14 UTC
BMDB IDBMDB0074731
Secondary Accession Numbers
  • BMDB74731
Metabolite Identification
Common NameTG(10:0/13:0/16:0)
DescriptionTG(10:0/13:0/16:0) 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(10:0/13:0/16:0) is made up of one decanoyl(R1), one tridecanoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-tridecyloyl-3-palmitoyl-glycerol SMPDB, HMDB
TG(39:0) SMPDB, HMDB
Tag(10:0/13:0/16:0) SMPDB, HMDB
Tag(39:0) SMPDB, HMDB
Triacylglycerol(10:0/13:0/16:0) SMPDB, HMDB
Triacylglycerol(39:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(10:0/13:0/16:0)SMPDB
1-animal fats-2-animal fats-3-hexadecanoyl-glycerolLipid Annotator, HMDB
TAG(10:0/13:0/16:0)Lipid Annotator
TG(39:0)Lipid Annotator
TAG(39:0)Lipid Annotator
Tracylglycerol(39:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator
1-decanoic acid-2-tridecyloyl-3-palmitoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(10:0/13:0/16:0)Lipid Annotator, HMDB
Chemical FormulaC42H80O6
Average Molecular Weight681.096
Monoisotopic Molecular Weight680.595490296
IUPAC Name(2S)-3-(decanoyloxy)-2-(tridecanoyloxy)propyl hexadecanoate
Traditional Name(2S)-3-(decanoyloxy)-2-(tridecanoyloxy)propyl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C42H80O6/c1-4-7-10-13-16-18-20-21-22-24-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-25-15-12-9-6-3)48-42(45)36-33-30-27-23-19-17-14-11-8-5-2/h39H,4-38H2,1-3H3/t39-/m0/s1
InChI KeyQWTSHVFSLHSJMU-KDXMTYKHSA-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
logP10.09ALOGPS
logP14.92ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity199.88 m³·mol⁻¹ChemAxon
Polarizability89.95 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, Negativesplash10-004i-0360419000-255ea0565c4943d3a8caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c0c-0390100000-ffa08683beca88ebe59eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-1790100000-cbab6f80bc48af932429View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-a44bb5f42de5a1ae200eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-a44bb5f42de5a1ae200eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0be9-0000943000-1a97140d621f91ba1375View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1500209000-f8f02a0eaf74186cfe3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03l1-7910345000-f5c33e3542e505f740feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-4791000000-f6f53ee82738872b5827View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-9396795dbc2df771836fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-9396795dbc2df771836fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0arr-0100943000-727a743574ae7e13d40dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-63ad216e53297c6978a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-63ad216e53297c6978a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ki-0090999000-ccd6a8fb54c3ed8838b6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071354
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043355
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778160
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(10:0/13:0/0:0) + Palmityl-CoA → TG(10:0/13:0/16:0) + Coenzyme Adetails