Showing metabocard for TG(i-14:0/i-14:0/i-14:0) (BMDB0080998)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 04:32:07 UTC
Update Date2020-04-22 17:44:17 UTC
BMDB IDBMDB0080998
Secondary Accession Numbers
  • BMDB80998
Metabolite Identification
Common NameTG(i-14:0/i-14:0/i-14:0)
DescriptionTG(i-14:0/i-14:0/i-14:0) 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(i-14:0/i-14:0/i-14:0) is made up of one 12-methyltridecanoyl(R1), one 12-methyltridecanoyl(R2), and one 12-methyltridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetradecanoyl-2-isotetradecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(42:0)Lipid Annotator, HMDB
Tracylglycerol(i-14:0/i-14:0/i-14:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(i-14:0/i-14:0/i-14:0)Lipid Annotator
TriglycerideLipid Annotator, HMDB
TAG(42:0)Lipid Annotator, HMDB
TAG(i-14:0/i-14:0/i-14:0)Lipid Annotator, HMDB
TG(42:0)Lipid Annotator, HMDB
Chemical FormulaC45H86O6
Average Molecular Weight723.177
Monoisotopic Molecular Weight722.642440489
IUPAC Name1,3-bis[(12-methyltridecanoyl)oxy]propan-2-yl 12-methyltridecanoate
Traditional Name1,3-bis[(12-methyltridecanoyl)oxy]propan-2-yl 12-methyltridecanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C45H86O6/c1-39(2)31-25-19-13-7-10-16-22-28-34-43(46)49-37-42(51-45(48)36-30-24-18-12-9-15-21-27-33-41(5)6)38-50-44(47)35-29-23-17-11-8-14-20-26-32-40(3)4/h39-42H,7-38H2,1-6H3
InChI KeyZPKLZVZZZYSFDP-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
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
logP9.67ALOGPS
logP15.78ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity213.53 m³·mol⁻¹ChemAxon
Polarizability95.51 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, Positivesplash10-0006-0000000900-396577773223fda3ba4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-396577773223fda3ba4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0000900700-9dda28d1e6f293f607a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0070510900-b4e8f2e016f32cf88b61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pxs-0090200000-9605b289065e09222188View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-0290100000-f6345f9312cd356e5735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uii-0090090900-07e83a6429c414defd46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-5020304900-16b3aa0450b73f6122ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-9141205100-a3762a0a3a16e341c2dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g0-4191020000-94212996e29509fda1c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0010900700-60e08461be3e70355fa4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0099608
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB071394
KNApSAcK IDNot Available
Chemspider ID74849725
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131807771
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available