Showing metabocard for TG(a-25:0/a-21:0/i-24:0)[rac] (BMDB0074077)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 23:12:29 UTC
Update Date2020-04-22 17:00:15 UTC
BMDB IDBMDB0074077
Secondary Accession Numbers
  • BMDB74077
Metabolite Identification
Common NameTG(a-25:0/a-21:0/i-24:0)[rac]
DescriptionTG(a-25:0/a-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(a-25:0/a-21:0/i-24:0) is made up of one 22-methyltetracosanoyl(R1), one 18-methyleicosanoyl(R2), and one 22-methyltricosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentacosanoyl-2-anteisoheneicosanoyl-3-isotetracosanoyl-glycerolSMPDB, HMDB
TG(a-25:0/a-21:0/i-24:0)SMPDB, HMDB
TG(70:0)SMPDB, HMDB
Tag(a-25:0/a-21:0/i-24:0)SMPDB, HMDB
Tag(70:0)SMPDB, HMDB
Triacylglycerol(a-25:0/a-21:0/i-24:0)SMPDB, HMDB
Triacylglycerol(70:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(a-25:0/a-21:0/i-24:0)[rac]Lipid Annotator
Tracylglycerol(a-25:0/a-21:0/i-24:0)Lipid Annotator, HMDB
Tracylglycerol(70:0)Lipid Annotator, HMDB
Chemical FormulaC73H142O6
Average Molecular Weight1115.933
Monoisotopic Molecular Weight1115.080642292
IUPAC Name(2R)-2-[(18-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2R)-2-[(18-methylicosanoyl)oxy]-3-[(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)CCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C73H142O6/c1-7-68(5)60-54-48-42-36-30-24-18-14-10-12-16-20-27-33-39-45-51-57-63-72(75)78-66-70(79-73(76)64-58-52-46-40-34-28-22-21-25-31-37-43-49-55-61-69(6)8-2)65-77-71(74)62-56-50-44-38-32-26-19-15-11-9-13-17-23-29-35-41-47-53-59-67(3)4/h67-70H,7-66H2,1-6H3/t68?,69?,70-/m1/s1
InChI KeyBFCZJOHSQFDYBN-OHMSQILVSA-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
logP28.23ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count69ChemAxon
Refractivity342.36 m³·mol⁻¹ChemAxon
Polarizability155.38 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, Positivesplash10-001i-0900000000-ee0cae73378e565db114View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-ee0cae73378e565db114View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m1-0200000900-83564d05eead5f61e3ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-54125e3d412fa9dd929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-54125e3d412fa9dd929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-54125e3d412fa9dd929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-ce5d40c2631e67c41092View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-ce5d40c2631e67c41092View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m1-0201000900-29401417acbdd00c29c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-6916000400-b771f8cf044274968e1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9105000201-3d5f76e8aece6600757bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3409100010-cf28ee4461fd8fb4ac6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-7c6c64b2c85a5b9aee39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-7c6c64b2c85a5b9aee39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uro-0404000900-28118a3066916af54a43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0809000610-c230fa5acad236364a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-1000-0009200200-2e990f61f60da34dc7a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-1009000100-6b25f6a18298d09dfb7dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070700
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042701
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131777166
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available