Showing metabocard for TG(a-13:0/14:0/19:0)[rac] (BMDB0078669)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 07:00:16 UTC
Update Date2020-04-22 17:29:35 UTC
BMDB IDBMDB0078669
Secondary Accession Numbers
  • BMDB78669
Metabolite Identification
Common NameTG(a-13:0/14:0/19:0)[rac]
DescriptionTG(a-13:0/14:0/19:0)[rac] 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. Based on a literature review a significant number of articles have been published on TG(a-13:0/14:0/19:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisotridecanoyl-2-tetradecanoyl-3-nonadecanoyl-glycerolLipid Annotator, HMDB
TG(46:0)Lipid Annotator, HMDB
TG(a-13:0/14:0/19:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(a-13:0/14:0/19:0)Lipid Annotator, HMDB
TAG(46:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(46:0)Lipid Annotator, HMDB
Tracylglycerol(a-13:0/14:0/19:0)Lipid Annotator, HMDB
1-anteisotridecanoyl-2-myristoyl-3-nonadecanoyl-glycerolLipid Annotator, HMDB
TG(a-13:0/14:0/19:0)[rac]Lipid Annotator
(2R)-3-[(10-Methyldodecanoyl)oxy]-2-(tetradecanoyloxy)propyl nonadecanoic acidGenerator, HMDB
Chemical FormulaC49H94O6
Average Molecular Weight779.285
Monoisotopic Molecular Weight778.705040747
IUPAC Name(2R)-3-[(10-methyldodecanoyl)oxy]-2-(tetradecanoyloxy)propyl nonadecanoate
Traditional Name(2R)-3-[(10-methyldodecanoyl)oxy]-2-(tetradecanoyloxy)propyl nonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H94O6/c1-5-8-10-12-14-16-18-19-20-21-22-24-25-27-32-36-40-47(50)53-43-46(44-54-48(51)41-37-33-30-29-31-35-39-45(4)7-3)55-49(52)42-38-34-28-26-23-17-15-13-11-9-6-2/h45-46H,5-44H2,1-4H3/t45?,46-/m1/s1
InChI KeyFQLVGYSZXHJJHR-NTOMMRJQSA-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
logP10.43ALOGPS
logP17.88ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity232.04 m³·mol⁻¹ChemAxon
Polarizability104.46 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, Positivesplash10-0002-0000000900-cb27ab2db6d10d3b0e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-cb27ab2db6d10d3b0e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vlr-0000490300-4fb1666c77ef7341aaf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5340121900-b981b619c1d361d88315View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-9230014200-06542816ccee841c16e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-7392001000-317c9237b2ee736655a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-7e107b6a89cda9ca21deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-7e107b6a89cda9ca21deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-0090990900-0e602533f404c104dd41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090240800-359a8e0bcde8160a9513View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdj-0091010000-25c852d5dbcaa9b25909View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06tb-0090000000-f0cd2d6158e65921dc15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-089a4f4101af3f21a007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-089a4f4101af3f21a007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fur-0010490300-b47fc0227b8e0fe33d83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0097279
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB069065
KNApSAcK IDNot Available
Chemspider ID74861256
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131805449
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available