Showing metabocard for TG(a-21:0/i-24:0/a-25:0)[rac] (BMDB0070029)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:58:12 UTC
Update Date2020-04-22 16:34:35 UTC
BMDB IDBMDB0070029
Secondary Accession Numbers
  • BMDB70029
Metabolite Identification
Common NameTG(a-21:0/i-24:0/a-25:0)[rac]
DescriptionTG(a-21:0/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(a-21:0/i-24:0/a-25:0) is made up of one 18-methyleicosanoyl(R1), one 22-methyltricosanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheneicosanoyl-2-isotetracosanoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(a-21:0/i-24:0/a-25:0)SMPDB, HMDB
TG(70:0)SMPDB, HMDB
Tag(a-21:0/i-24:0/a-25:0)SMPDB, HMDB
Tag(70:0)SMPDB, HMDB
Triacylglycerol(a-21:0/i-24:0/a-25:0)SMPDB, HMDB
Triacylglycerol(70:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(a-21:0/i-24:0/a-25:0)[rac]Lipid Annotator
Tracylglycerol(a-21:0/i-24:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(70:0)Lipid Annotator, HMDB
Chemical FormulaC73H142O6
Average Molecular Weight1115.933
Monoisotopic Molecular Weight1115.080642292
IUPAC Name(2R)-3-[(18-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2R)-3-[(18-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C73H142O6/c1-7-68(5)60-54-48-42-36-30-24-18-14-10-12-15-19-26-32-38-44-50-56-62-71(74)77-65-70(66-78-72(75)63-57-51-45-39-33-27-22-21-25-31-37-43-49-55-61-69(6)8-2)79-73(76)64-58-52-46-40-34-28-20-16-11-9-13-17-23-29-35-41-47-53-59-67(3)4/h67-70H,7-66H2,1-6H3/t68?,69?,70-/m1/s1
InChI KeyRYNCVJZAVVJFOZ-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
Polarizability155.29 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, Negativesplash10-08ir-0109000100-02c8e6fdc9aa4381251fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0009000000-ec3880d63675c614db8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rr-2009000000-4c927d2a82d1986511c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6916000410-8eaa673678f5658a5e03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgj-9107000300-cbe22ea4ae4a0ba91118View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-4509300020-700c14761c51d8d2c743View 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, Positivesplash10-0ut0-0404000900-8e386933edf2891917c9View 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, Negativesplash10-03di-0809100700-e64bd5901a8948b421aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00l2-0009100100-b294a9504b18e62673f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7j-1009000100-096904246b4e62e77161View 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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0066652
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB038672
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131774175
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available