Showing metabocard for TG(i-24:0/i-24:0/a-25:0)[rac] (BMDB0072886)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 03:43:10 UTC
Update Date2020-04-22 16:52:43 UTC
BMDB IDBMDB0072886
Secondary Accession Numbers
  • BMDB72886
Metabolite Identification
Common NameTG(i-24:0/i-24:0/a-25:0)[rac]
DescriptionTG(i-24:0/i-24:0/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-24:0/i-24:0/a-25:0) is made up of one 22-methyltricosanoyl(R1), one 22-methyltricosanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-isotetracosanoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(i-24:0/i-24:0/a-25:0)SMPDB, HMDB
TG(73:0)SMPDB, HMDB
Tag(i-24:0/i-24:0/a-25:0)SMPDB, HMDB
Tag(73:0)SMPDB, HMDB
Triacylglycerol(i-24:0/i-24:0/a-25:0)SMPDB, HMDB
Triacylglycerol(73:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-24:0/i-24:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(73:0)Lipid Annotator, HMDB
TG(i-24:0/i-24:0/a-25:0)[rac]Lipid Annotator
Chemical FormulaC76H148O6
Average Molecular Weight1158.014
Monoisotopic Molecular Weight1157.127592486
IUPAC Name(2S)-2,3-bis[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2S)-2,3-bis[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C76H148O6/c1-7-72(6)64-58-52-46-40-34-28-22-16-10-13-18-24-30-36-42-48-54-60-66-75(78)81-69-73(82-76(79)67-61-55-49-43-37-31-25-19-12-9-15-21-27-33-39-45-51-57-63-71(4)5)68-80-74(77)65-59-53-47-41-35-29-23-17-11-8-14-20-26-32-38-44-50-56-62-70(2)3/h70-73H,7-69H2,1-6H3/t72?,73-/m0/s1
InChI KeyBIDWUDPYIUODNV-JWWNQNKGSA-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
logP10.24ALOGPS
logP29.57ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count72ChemAxon
Refractivity356.16 m³·mol⁻¹ChemAxon
Polarizability161.9 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-0900000000-b825c35b3cd0a728fa8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-b825c35b3cd0a728fa8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0570-0300000900-49b1eb9a897a7c7a0f82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-315a1918dc83db95a88fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-315a1918dc83db95a88fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e6-0909000900-2a97e2a9160c6b7963a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-19fe4b855850ecccaa92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-19fe4b855850ecccaa92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0570-0301000900-da58507322ff7ca32dfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4902000300-e7195099f78ee0859650View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9404000301-a7b072d85c58abd03ce7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-4709500010-1d127992e532e087a51cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0907100510-ba65bdd8e24b87653205View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0apm-0009300200-b22baf3918f12a0b4ec2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-1009100100-f778536f6c3ee9936669View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-2ce53d600ec30846c1c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-2ce53d600ec30846c1c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-2ce53d600ec30846c1c8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0069509
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB041511
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131776646
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available