Showing metabocard for TG(i-22:0/i-20:0/i-24:0) (BMDB0071545)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 22:33:07 UTC
Update Date2020-04-22 16:44:13 UTC
BMDB IDBMDB0071545
Secondary Accession Numbers
  • BMDB71545
Metabolite Identification
Common NameTG(i-22:0/i-20:0/i-24:0)
DescriptionTG(i-22:0/i-20:0/i-24:0) 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-22:0/i-20:0/i-24:0) is made up of one 20-methylheneicosanoyl(R1), one 18-methylnonadecanoyl(R2), and one 22-methyltricosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isodocosanoyl-2-isoeicosanoyl-3-isotetracosanoyl-glycerolSMPDB, HMDB
TG(i-22:0/i-20:0/i-24:0)SMPDB
TG(66:0)SMPDB, HMDB
Tag(i-22:0/i-20:0/i-24:0)SMPDB, HMDB
Tag(66:0)SMPDB, HMDB
Triacylglycerol(i-22:0/i-20:0/i-24:0)SMPDB, HMDB
Triacylglycerol(66:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-22:0/i-20:0/i-24:0)Lipid Annotator, HMDB
Tracylglycerol(66:0)Lipid Annotator, HMDB
Chemical FormulaC69H134O6
Average Molecular Weight1059.825
Monoisotopic Molecular Weight1059.018042035
IUPAC Name(2R)-3-[(20-methylhenicosanoyl)oxy]-2-[(18-methylnonadecanoyl)oxy]propyl 22-methyltricosanoate
Traditional Name(2R)-3-[(20-methylhenicosanoyl)oxy]-2-[(18-methylnonadecanoyl)oxy]propyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C69H134O6/c1-63(2)55-49-43-37-31-25-19-13-9-7-8-10-15-22-28-34-40-46-52-58-67(70)73-61-66(75-69(72)60-54-48-42-36-30-24-18-17-21-27-33-39-45-51-57-65(5)6)62-74-68(71)59-53-47-41-35-29-23-16-12-11-14-20-26-32-38-44-50-56-64(3)4/h63-66H,7-62H2,1-6H3/t66-/m1/s1
InChI KeyIBUOJUOJCQRBGS-MUGUSWDASA-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
logP10.31ALOGPS
logP26.45ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count65ChemAxon
Refractivity323.95 m³·mol⁻¹ChemAxon
Polarizability147.07 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-9000000000-7f3d062e71ae22a2aba2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-7f3d062e71ae22a2aba2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02th-3000004900-6ac50a011409e9d0061dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02g2-1009000100-bc8b6c01110858c1253dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bj-0009000000-ca167613334a3c4039abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02gd-2029000000-67ed217e3b7a6ad33c38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-8009001400-2f1b4a247740020997f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1009100100-ae1a687c8905283af042View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1009000000-c296843cdb7fdceb7764View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9131000100-4ddf64bbdcd7053d0783View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052e-9252001200-7b8228978d88c6b2ca47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k95-4849000010-17502d42514caeec5f55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-f825963b1cd65575345cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-f825963b1cd65575345cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr2-9009009900-0407cafab4f8d883018aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-5313733164bffdbd0d02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-5313733164bffdbd0d02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0295-3001004900-3ccbc365f3351f6f2097View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-cf3814f31bb22cd6fd32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-cf3814f31bb22cd6fd32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-cf3814f31bb22cd6fd32View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0068168
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB040177
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131775528
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available