Showing metabocard for TG(i-21:0/12:0/i-13:0) (BMDB0068095)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:32:09 UTC
Update Date2020-04-22 16:22:20 UTC
BMDB IDBMDB0068095
Secondary Accession Numbers
  • BMDB68095
Metabolite Identification
Common NameTG(i-21:0/12:0/i-13:0)
DescriptionTG(i-21:0/12:0/i-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(i-21:0/12:0/i-13:0) is made up of one 19-methyleicosanoyl(R1), one dodecanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoheneicosanoyl-2-lauroyl-3-isotridecanoyl-glycerolSMPDB, HMDB
TG(i-21:0/12:0/i-13:0)SMPDB
TG(46:0)SMPDB, HMDB
Tag(i-21:0/12:0/i-13:0)SMPDB, HMDB
Tag(46:0)SMPDB, HMDB
Triacylglycerol(i-21:0/12:0/i-13:0)SMPDB, HMDB
Triacylglycerol(46:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoheneicosanoyl-2-dodecanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(46:0)Lipid Annotator, HMDB
Tracylglycerol(i-21:0/12:0/i-13:0)Lipid Annotator, HMDB
Chemical FormulaC49H94O6
Average Molecular Weight779.285
Monoisotopic Molecular Weight778.705040747
IUPAC Name(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 19-methylicosanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C49H94O6/c1-6-7-8-9-10-18-25-31-36-41-49(52)55-46(43-54-48(51)40-35-30-26-21-23-28-33-38-45(4)5)42-53-47(50)39-34-29-24-20-17-15-13-11-12-14-16-19-22-27-32-37-44(2)3/h44-46H,6-43H2,1-5H3/t46-/m0/s1
InChI KeyNKOQDWPFAFRDRD-DXQCBLCSSA-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
logP10.2ALOGPS
logP17.72ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity231.98 m³·mol⁻¹ChemAxon
Polarizability104.42 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, Positivesplash10-0fvi-0000490300-bf63ab8aac3ceb57aa4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ta-0859030200-7df35c26401ad76e4e1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vj-0589010000-2cc403c05a0915216ae0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06u2-4945000000-b31bbb839758b62e7de5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5601130900-c95025b091c89bd64b9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c10-9400013200-d6f3bb051a456e2d0ca7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9854000000-baa76afee2f7b7c671ecView 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, Negativesplash10-004i-0153240900-3b3e75c70ae7b1417c74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0395110100-933fbe13696b5821bea2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1698010000-1759207b1893a343b1f4View 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, Positivesplash10-0ak0-0090990900-9774dd5f9164ab8bc187View 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, Positivesplash10-0fvi-0100490300-217d74ceb76e6932ccc9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0064715
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB036745
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131772328
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available