Showing metabocard for TG(a-25:0/i-22:0/i-22:0)[rac] (BMDB0073756)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 23:06:15 UTC
Update Date2020-04-22 16:58:13 UTC
BMDB IDBMDB0073756
Secondary Accession Numbers
  • BMDB73756
Metabolite Identification
Common NameTG(a-25:0/i-22:0/i-22:0)[rac]
DescriptionTG(a-25:0/i-22:0/i-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(a-25:0/i-22:0/i-22:0) is made up of one 22-methyltetracosanoyl(R1), one 20-methylheneicosanoyl(R2), and one 20-methylheneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentacosanoyl-2-isodocosanoyl-3-isodocosanoyl-glycerolSMPDB, HMDB
TG(a-25:0/i-22:0/i-22:0)SMPDB, HMDB
TG(69:0)SMPDB, HMDB
Tag(a-25:0/i-22:0/i-22:0)SMPDB, HMDB
Tag(69:0)SMPDB, HMDB
Triacylglycerol(a-25:0/i-22:0/i-22:0)SMPDB, HMDB
Triacylglycerol(69:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(69:0)Lipid Annotator, HMDB
Tracylglycerol(a-25:0/i-22:0/i-22:0)Lipid Annotator, HMDB
TG(a-25:0/i-22:0/i-22:0)[rac]Lipid Annotator
Chemical FormulaC72H140O6
Average Molecular Weight1101.906
Monoisotopic Molecular Weight1101.064992228
IUPAC Name(2S)-2,3-bis[(20-methylhenicosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2S)-2,3-bis[(20-methylhenicosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C72H140O6/c1-7-68(6)60-54-48-42-36-30-24-18-10-8-9-11-19-25-31-37-43-49-55-61-70(73)76-64-69(78-72(75)63-57-51-45-39-33-27-21-15-13-17-23-29-35-41-47-53-59-67(4)5)65-77-71(74)62-56-50-44-38-32-26-20-14-12-16-22-28-34-40-46-52-58-66(2)3/h66-69H,7-65H2,1-6H3/t68?,69-/m0/s1
InChI KeyUINQNMATNBABOV-DLSSZJRNSA-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
logP27.79ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count68ChemAxon
Refractivity337.75 m³·mol⁻¹ChemAxon
Polarizability153.31 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, Positivesplash10-014i-0900000000-5eef422d2a0927686658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-5eef422d2a0927686658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-0300000900-931f699d218d7b48d26dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5902000400-cebf43836dd375b56dd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07or-9305000410-39ec049ebf42f2ad34e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3509000010-0db3dd62972dfaf34bf6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0809000600-1f0c0fb07691cafefbacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009100200-b2a447a5a203b201ffd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00li-1009000100-3149a3e597927f2cd738View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-deddd399026c083818b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-deddd399026c083818b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-0301000900-e6685812dd72f82499d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-1794a06f054620a8683fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-1794a06f054620a8683fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bmk-0404000900-51d76b7715c052a4891cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070379
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042380
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