Showing metabocard for TG(i-24:0/i-24:0/21:0) (BMDB0073211)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 04:04:42 UTC
Update Date2020-04-22 16:54:46 UTC
BMDB IDBMDB0073211
Secondary Accession Numbers
  • BMDB73211
Metabolite Identification
Common NameTG(i-24:0/i-24:0/21:0)
DescriptionTG(i-24:0/i-24:0/21:0) 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-24:0/i-24:0/21:0) is made up of one 22-methyltricosanoyl(R1), one 22-methyltricosanoyl(R2), and one heneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-isotetracosanoyl-3-heneicosyloyl-glycerolSMPDB, HMDB
TG(i-24:0/i-24:0/21:0)SMPDB
TG(69:0)SMPDB, HMDB
Tag(i-24:0/i-24:0/21:0)SMPDB, HMDB
Tag(69:0)SMPDB, HMDB
Triacylglycerol(i-24:0/i-24:0/21:0)SMPDB, HMDB
Triacylglycerol(69:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(69:0)Lipid Annotator, HMDB
Tracylglycerol(i-24:0/i-24:0/21:0)Lipid Annotator, HMDB
Chemical FormulaC72H140O6
Average Molecular Weight1101.906
Monoisotopic Molecular Weight1101.064992228
IUPAC Name(2R)-1-(henicosanoyloxy)-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoate
Traditional Name(2R)-1-(henicosanoyloxy)-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C72H140O6/c1-6-7-8-9-10-11-12-13-14-15-22-27-32-37-42-47-52-57-62-70(73)76-65-69(78-72(75)64-59-54-49-44-39-34-29-24-19-17-21-26-31-36-41-46-51-56-61-68(4)5)66-77-71(74)63-58-53-48-43-38-33-28-23-18-16-20-25-30-35-40-45-50-55-60-67(2)3/h67-69H,6-66H2,1-5H3/t69-/m1/s1
InChI KeyFJLHDMLZTWBMRK-UPFDQZFOSA-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
logP10.37ALOGPS
logP27.94ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count69ChemAxon
Refractivity337.81 m³·mol⁻¹ChemAxon
Polarizability153.73 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, Positivesplash10-014i-0900000000-5eef422d2a0927686658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-5eef422d2a0927686658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fcr-0300000900-8cada6efc60210e173e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kvk-0109000100-0da6320823416ff8ee3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0691-0009000000-9d8ffa0a9bceee3b312aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-1009000000-37d47b24b9063f3203e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-1794a06f054620a8683fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-1794a06f054620a8683fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab0-0404000900-6ad4418e77e41a9fd701View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-deddd399026c083818b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-deddd399026c083818b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fcr-0301000900-da202f700eeb1fc43b83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6903000401-31acfdae5c02268a2f4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pc0-9304000401-d53e1c5f71f8d4b68da2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-3509300000-7a68f2f29b8671cbedf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0908100700-7275abe2fa607d0a1ddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016v-0009100100-bf467aec494dc1ed0b94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-0009000100-f70a94d8fb79d4b9f60fView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0069834
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB041835
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available