Showing metabocard for TG(14:0/i-13:0/i-14:0) (BMDB0080849)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 04:22:24 UTC
Update Date2020-04-22 17:43:21 UTC
BMDB IDBMDB0080849
Secondary Accession Numbers
  • BMDB80849
Metabolite Identification
Common NameTG(14:0/i-13:0/i-14:0)
DescriptionTG(14:0/i-13:0/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(14:0/i-13:0/i-14:0) is made up of one tetradecanoyl(R1), one 11-methyldodecanoyl(R2), and one 12-methyltridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-tetradecanoyl-2-isotridecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
1-myristoyl-2-isotridecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(14:0/i-13:0/i-14:0)Lipid Annotator, HMDB
TG(14:0/i-13:0/i-14:0)Lipid Annotator
TAG(41:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(41:0)Lipid Annotator, HMDB
TAG(14:0/i-13:0/i-14:0)Lipid Annotator, HMDB
TG(41:0)Lipid Annotator, HMDB
Chemical FormulaC44H84O6
Average Molecular Weight709.15
Monoisotopic Molecular Weight708.626790425
IUPAC Name(2S)-2-[(11-methyldodecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propyl tetradecanoate
Traditional Name(2S)-2-[(11-methyldodecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propyl tetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C44H84O6/c1-6-7-8-9-10-11-12-13-19-24-29-34-42(45)48-37-41(50-44(47)36-31-26-21-16-18-23-28-33-40(4)5)38-49-43(46)35-30-25-20-15-14-17-22-27-32-39(2)3/h39-41H,6-38H2,1-5H3/t41-/m0/s1
InChI KeyAKFOQJTXYBKYPK-RWYGWLOXSA-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
logP9.8ALOGPS
logP15.5ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity208.98 m³·mol⁻¹ChemAxon
Polarizability93.66 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, Positivesplash10-004i-0000000900-4b1418c1e9d97e430859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-4b1418c1e9d97e430859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053t-0000900300-3020f4779f83470f3369View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-8e166db45d26b6edb44fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-8e166db45d26b6edb44fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fri-0090990900-450df2b5b46827dc45ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-e6897a9b687f0c90fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-e6897a9b687f0c90fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0532-0000900300-54b4357213ff88d937a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9610305700-e42c0e86850ec1170ad9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9400003000-c30f73c731aa11836e42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mn-9571110000-ea21e40d5f9d78544e5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0090510700-7a62e504aefb580d2fb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r3-0090100000-a787a694fcaa9a281212View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-0290100000-e88964c65427532557f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0099459
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB071245
KNApSAcK IDNot Available
Chemspider ID74863419
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131807623
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available