Showing metabocard for TG(i-21:0/a-25:0/a-25:0)[rac] (BMDB0071938)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 23:05:09 UTC
Update Date2020-04-22 16:46:43 UTC
BMDB IDBMDB0071938
Secondary Accession Numbers
  • BMDB71938
Metabolite Identification
Common NameTG(i-21:0/a-25:0/a-25:0)[rac]
DescriptionTG(i-21:0/a-25:0/a-25:0) 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-21:0/a-25:0/a-25:0) is made up of one 19-methyleicosanoyl(R1), one 22-methyltetracosanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoheneicosanoyl-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(i-21:0/a-25:0/a-25:0)SMPDB, HMDB
TG(71:0)SMPDB, HMDB
Tag(i-21:0/a-25:0/a-25:0)SMPDB, HMDB
Tag(71:0)SMPDB, HMDB
Triacylglycerol(i-21:0/a-25:0/a-25:0)SMPDB, HMDB
Triacylglycerol(71:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-21:0/a-25:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(71:0)Lipid Annotator, HMDB
TG(i-21:0/a-25:0/a-25:0)[rac]Lipid Annotator
Chemical FormulaC74H144O6
Average Molecular Weight1129.96
Monoisotopic Molecular Weight1129.096292357
IUPAC Name(2R)-1-[(19-methylicosanoyl)oxy]-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2R)-1-[(19-methylicosanoyl)oxy]-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C74H144O6/c1-7-69(5)61-55-49-43-37-31-25-19-13-9-11-15-21-27-33-39-45-51-57-63-72(75)78-66-71(67-79-73(76)64-58-52-46-40-34-28-23-17-18-24-30-36-42-48-54-60-68(3)4)80-74(77)65-59-53-47-41-35-29-22-16-12-10-14-20-26-32-38-44-50-56-62-70(6)8-2/h68-71H,7-67H2,1-6H3/t69?,70?,71-/m1/s1
InChI KeyTYVNMXOTFGCZRU-WAIIXZQRSA-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
logP10.3ALOGPS
logP28.68ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count70ChemAxon
Refractivity346.96 m³·mol⁻¹ChemAxon
Polarizability157.44 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, Positivesplash10-0002-0900000000-8df7552be0844be86061View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-8df7552be0844be86061View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0700000990-650923f7187e6c2b6875View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06w9-0109000100-c2413c059e6f59036e17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01si-0009000000-abfd8edaaf60f1cb2b26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-1009000000-aaa2050689ce1eae9d06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4902000310-3b7d016a995e303039adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bu1-9203000310-230324769d87c0f40627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-4409300020-4c0c3914555068f79108View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0907100500-22ccbb5badf06a2a11feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a7i-0109800200-3d4dfcff1bfac9f02759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-1009200200-5525f2e457f4ba37a986View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-e6840505c53b8c42dc09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-e6840505c53b8c42dc09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900000000-e6840505c53b8c42dc09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-599c485cb164494f5a81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-599c485cb164494f5a81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0703000990-028fde4a9a3c094ccd9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-891e1d05d2eaf6fe5406View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-891e1d05d2eaf6fe5406View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufi-0909000900-47cf302f1bb205635344View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0068561
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB040569
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