Showing metabocard for TG(22:0/21:0/21:0) (BMDB0072622)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 23:49:10 UTC
Update Date2020-04-22 16:51:03 UTC
BMDB IDBMDB0072622
Secondary Accession Numbers
  • BMDB72622
Metabolite Identification
Common NameTG(22:0/21:0/21:0)
DescriptionTG(22:0/21:0/21:0) 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(22:0/21:0/21:0) is made up of one docosanoyl(R1), one heneicosanoyl(R2), and one heneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-behenoyl-2-heneicosyloyl-3-heneicosyloyl-glycerol SMPDB, HMDB
TG(64:0) SMPDB, HMDB
Tag(22:0/21:0/21:0) SMPDB, HMDB
Tag(64:0) SMPDB, HMDB
Triacylglycerol(22:0/21:0/21:0) SMPDB, HMDB
Triacylglycerol(64:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(22:0/21:0/21:0)SMPDB
1-docosanoyl-2-heneicosyloyl-3-heneicosyloyl-glycerolLipid Annotator, HMDB
TAG(22:0/21:0/21:0)Lipid Annotator
Tracylglycerol(22:0/21:0/21:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator
Tracylglycerol(64:0)Lipid Annotator, HMDB
1-behenoyl-2-heneicosyloyl-3-heneicosyloyl-glycerolLipid Annotator
TG(64:0)Lipid Annotator
TAG(64:0)Lipid Annotator
Chemical FormulaC67H130O6
Average Molecular Weight1031.771
Monoisotopic Molecular Weight1030.986741906
IUPAC Name(2R)-2,3-bis(henicosanoyloxy)propyl docosanoate
Traditional Name(2R)-2,3-bis(henicosanoyloxy)propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C67H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64H,4-63H2,1-3H3/t64-/m1/s1
InChI KeyNXFYVBYICQOISK-YBWOAVOSSA-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 Descriptors
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
logP10.63ALOGPS
logP26.04ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity314.91 m³·mol⁻¹ChemAxon
Polarizability143.59 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, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5f-7000009900-9e7ca87047f84d0fc037View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-7003009900-8003b2446acc1f78789fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-8009001400-473f2efc6ff66e1d4f25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufr-0009000100-a40bdddbc9a6b6fa035aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi9-1009000100-065670c3397c9fada2ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e2-9009000900-c690889686d58644c6b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-9102001110-125ebe343001f6c1ca2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9206001220-5b4abf672575ea8833dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2209000000-5f5e8f5ea2e4f07aa513View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0069245
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB041248
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