Showing metabocard for TG(21:0/21:0/i-24:0) (BMDB0070538)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 21:29:43 UTC
Update Date2020-04-22 16:37:49 UTC
BMDB IDBMDB0070538
Secondary Accession Numbers
  • BMDB70538
Metabolite Identification
Common NameTG(21:0/21:0/i-24:0)
DescriptionTG(21:0/21:0/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(21:0/21:0/i-24:0) is made up of one heneicosanoyl(R1), one heneicosanoyl(R2), and one 22-methyltricosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-heneicosyloyl-3-isotetracosanoyl-glycerolSMPDB, HMDB
TG(21:0/21:0/i-24:0)SMPDB
TG(66:0)SMPDB, HMDB
Tag(21:0/21:0/i-24:0)SMPDB, HMDB
Tag(66:0)SMPDB, HMDB
Triacylglycerol(21:0/21:0/i-24:0)SMPDB, HMDB
Triacylglycerol(66:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(21:0/21:0/i-24:0)Lipid Annotator, HMDB
Tracylglycerol(66:0)Lipid Annotator, HMDB
Chemical FormulaC69H134O6
Average Molecular Weight1059.825
Monoisotopic Molecular Weight1059.018042035
IUPAC Name(2S)-2,3-bis(henicosanoyloxy)propyl 22-methyltricosanoate
Traditional Name(2S)-2,3-bis(henicosanoyloxy)propyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C69H134O6/c1-5-7-9-11-13-15-17-19-21-23-28-32-36-40-44-48-52-56-60-67(70)73-63-66(75-69(72)62-58-54-50-46-42-38-34-29-24-22-20-18-16-14-12-10-8-6-2)64-74-68(71)61-57-53-49-45-41-37-33-30-26-25-27-31-35-39-43-47-51-55-59-65(3)4/h65-66H,5-64H2,1-4H3/t66-/m0/s1
InChI KeyUXXJGIMYPWBCPZ-FGKSCKJQSA-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
Polarizability147.61 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, Positivesplash10-004i-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, Positivesplash10-01qf-7000009900-68405487a1ca8620390aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-8009001500-52ff4c0ad1803ea61396View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v00-0009000100-f158600b9b4214176714View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kxr-1009000100-ac46656a6b2a85b81542View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9102000200-8b005a7a27ca193dfc92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9205000311-48cde4045a10a2fdca87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3309100010-629456bbd0daa9f701f0View 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, Positivesplash10-004i-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, Positivesplash10-01qf-7003009900-d62854b725a943660b97View 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, Positivesplash10-019i-9009000900-0b5ababe5002f4db87a6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067161
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039177
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131774640
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available