Showing metabocard for TG(i-24:0/20:0/22:0) (BMDB0074165)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 23:14:11 UTC
Update Date2020-04-22 17:00:48 UTC
BMDB IDBMDB0074165
Secondary Accession Numbers
  • BMDB74165
Metabolite Identification
Common NameTG(i-24:0/20:0/22:0)
DescriptionTG(i-24:0/20:0/22:0) 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-24:0/20:0/22:0) is made up of one 22-methyltricosanoyl(R1), one eicosanoyl(R2), and one docosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-arachidoyl-3-behenoyl-glycerolSMPDB, HMDB
TG(i-24:0/20:0/22:0)SMPDB
TG(66:0)SMPDB, HMDB
Tag(i-24:0/20:0/22:0)SMPDB, HMDB
Tag(66:0)SMPDB, HMDB
Triacylglycerol(i-24:0/20:0/22:0)SMPDB, HMDB
Triacylglycerol(66:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isotetracosanoyl-2-eicosanoyl-3-docosanoyl-glycerolLipid Annotator, HMDB
1-isotetracosanoyl-2-arachidonyl-3-behenoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-24:0/20:0/22:0)Lipid Annotator, HMDB
Tracylglycerol(66:0)Lipid Annotator, HMDB
Chemical FormulaC69H134O6
Average Molecular Weight1059.825
Monoisotopic Molecular Weight1059.018042035
IUPAC Name(2R)-3-(docosanoyloxy)-2-(icosanoyloxy)propyl 22-methyltricosanoate
Traditional Name(2R)-3-(docosanoyloxy)-2-(icosanoyloxy)propyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C69H134O6/c1-5-7-9-11-13-15-17-19-21-23-24-29-32-36-40-44-48-52-56-60-67(70)73-63-66(75-69(72)62-58-54-50-46-42-38-34-27-22-20-18-16-14-12-10-8-6-2)64-74-68(71)61-57-53-49-45-41-37-33-30-26-25-28-31-35-39-43-47-51-55-59-65(3)4/h65-66H,5-64H2,1-4H3/t66-/m1/s1
InChI KeyFWRHPJNGSCDHJH-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
logP10.47ALOGPS
logP26.77ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count67ChemAxon
Refractivity324.06 m³·mol⁻¹ChemAxon
Polarizability147.57 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, Positivesplash10-03dj-9021000100-5d9f85b0a1b98ad67d94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-9252000210-9aa5fb15259e0e2a653fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-5549100020-7ad0fe8737a252501481View 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, Negativesplash10-0aor-8009001500-3293ea523b348b93afdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1009000100-4cf8ab39ca150bd3cf05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-1009000000-98528caae3eca81486b2View 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
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, Positivesplash10-0w00-4004000900-3f98c235da0c75e3e68fView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070788
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042789
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