Showing metabocard for TG(i-19:0/a-15:0/i-12:0)[rac] (BMDB0091467)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 16:02:56 UTC
Update Date2020-04-22 18:50:24 UTC
BMDB IDBMDB0091467
Secondary Accession Numbers
  • BMDB91467
Metabolite Identification
Common NameTG(i-19:0/a-15:0/i-12:0)[rac]
DescriptionTG(i-19:0/a-15:0/i-12:0)[rac], also known as TG(46:0) or triacylglycerol, 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(i-19:0/a-15:0/i-12:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isononadecanoyl-2-anteisopentadecanoyl-3-isododecanoyl-glycerolHMDB
TG(46:0)HMDB
Tracylglycerol(i-19:0/a-15:0/i-12:0)HMDB
TriacylglycerolHMDB
TAG(46:0)HMDB
TriglycerideHMDB
Tracylglycerol(46:0)HMDB
TG(I-19:0/a-15:0/i-12:0)HMDB
TAG(i-19:0/a-15:0/i-12:0)HMDB
(2S)-2-[(12-Methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 17-methyloctadecanoic acidHMDB
TG(i-19:0/a-15:0/i-12:0)[rac]Lipid Annotator
Chemical FormulaC49H94O6
Average Molecular Weight779.285
Monoisotopic Molecular Weight778.705040747
IUPAC Name(2S)-2-[(12-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 17-methyloctadecanoate
Traditional Name(2S)-2-[(12-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C49H94O6/c1-7-45(6)37-31-25-18-15-16-20-28-34-40-49(52)55-46(42-54-48(51)39-33-27-22-21-24-30-36-44(4)5)41-53-47(50)38-32-26-19-14-12-10-8-9-11-13-17-23-29-35-43(2)3/h43-46H,7-42H2,1-6H3/t45?,46-/m0/s1
InChI KeyTVAXSUNMTCLJKR-RIVVNBGWSA-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
logP10.1ALOGPS
logP17.56ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity231.93 m³·mol⁻¹ChemAxon
Polarizability103.92 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, Positivesplash10-005i-0000490300-efd8bcb954d17241d8daView 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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-8440121900-dfdc66b634b2b2ddfa55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9220002100-9a9810f943fef1093777View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057r-8591001000-87c5c2c432587151c0a4View 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, Positivesplash10-005i-0010490300-799121173e3e89a54bc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0360240900-c9b7c89f54ae3c6fba43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0191010000-4ec82f3154b3136664beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0390000000-75c230e2e14c36251c07View 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, Positivesplash10-052u-0090990900-08293ebe7ad2fbba2906View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0110087
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081906
KNApSAcK IDNot Available
Chemspider ID74873967
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131818093
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available