Showing metabocard for TG(10:0/13:0/13:0) (BMDB0074697)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-06 03:41:31 UTC
Update Date2020-05-21 16:29:14 UTC
BMDB IDBMDB0074697
Secondary Accession Numbers
  • BMDB74697
Metabolite Identification
Common NameTG(10:0/13:0/13:0)
DescriptionTG(10:0/13:0/13:0) 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(10:0/13:0/13:0) is made up of one decanoyl(R1), one tridecanoyl(R2), and one tridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-tridecyloyl-3-tridecyloyl-glycerol SMPDB, HMDB
TG(36:0) SMPDB, HMDB
Tag(10:0/13:0/13:0) SMPDB, HMDB
Tag(36:0) SMPDB, HMDB
Triacylglycerol(10:0/13:0/13:0) SMPDB, HMDB
Triacylglycerol(36:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(10:0/13:0/13:0)SMPDB
1-animal fats-2-animal fats-3-animal fats-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator
Tracylglycerol(36:0)Lipid Annotator, HMDB
TAG(10:0/13:0/13:0)Lipid Annotator
TG(36:0)Lipid Annotator
TAG(36:0)Lipid Annotator
1-decanoic acid-2-tridecyloyl-3-tridecyloyl-glycerolLipid Annotator, HMDB
Tracylglycerol(10:0/13:0/13:0)Lipid Annotator, HMDB
Chemical FormulaC39H74O6
Average Molecular Weight639.015
Monoisotopic Molecular Weight638.548540103
IUPAC Name(2S)-1-(decanoyloxy)-3-(tridecanoyloxy)propan-2-yl tridecanoate
Traditional Name(2S)-1-(decanoyloxy)-3-(tridecanoyloxy)propan-2-yl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H74O6/c1-4-7-10-13-16-18-20-23-26-29-32-38(41)44-35-36(34-43-37(40)31-28-25-22-15-12-9-6-3)45-39(42)33-30-27-24-21-19-17-14-11-8-5-2/h36H,4-35H2,1-3H3/t36-/m0/s1
InChI KeyXCTHTWCSOPMLPM-BHVANESWSA-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
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
Polarizability83.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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, Positivesplash10-0199-0000903000-f837f9a66df01ee4076dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0360609000-be50f6cf3816ba4b68b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03kl-0290200000-df73ed451fd192d0bf52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03k9-0690200000-abb4910ce2e759f6ee47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1300309000-2042a8c948f17c55985eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xs-5601594000-7c39cb44f3957409c539View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-5980000000-8c0ebb6687c5c84f666cView 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, Positivesplash10-00ea-0040904000-c810a5ecda44de6ae685View 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, Positivesplash10-0199-0100903000-d371433774901b0e8272View 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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071320
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043321
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778127
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) + Tridecanoyl-CoA → TG(10:0/13:0/13:0) + Coenzyme Adetails