Showing metabocard for TG(a-25:0/i-21:0/a-21:0)[rac] (BMDB0073661)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 04:34:58 UTC
Update Date2020-04-22 16:57:37 UTC
BMDB IDBMDB0073661
Secondary Accession Numbers
  • BMDB73661
Metabolite Identification
Common NameTG(a-25:0/i-21:0/a-21:0)[rac]
DescriptionTG(a-25:0/i-21:0/a-21:0) 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-21:0/a-21:0) is made up of one 22-methyltetracosanoyl(R1), one 19-methyleicosanoyl(R2), and one 18-methyleicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentacosanoyl-2-isoheneicosanoyl-3-anteisoheneicosanoyl-glycerolSMPDB, HMDB
TG(a-25:0/i-21:0/a-21:0)SMPDB, HMDB
TG(67:0)SMPDB, HMDB
Tag(a-25:0/i-21:0/a-21:0)SMPDB, HMDB
Tag(67:0)SMPDB, HMDB
Triacylglycerol(a-25:0/i-21:0/a-21:0)SMPDB, HMDB
Triacylglycerol(67:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(a-25:0/i-21:0/a-21:0)Lipid Annotator, HMDB
TG(a-25:0/i-21:0/a-21:0)[rac]Lipid Annotator
Tracylglycerol(67:0)Lipid Annotator, HMDB
Chemical FormulaC70H136O6
Average Molecular Weight1073.852
Monoisotopic Molecular Weight1073.033692099
IUPAC Name(2S)-3-[(18-methylicosanoyl)oxy]-2-[(19-methylicosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2S)-3-[(18-methylicosanoyl)oxy]-2-[(19-methylicosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C70H136O6/c1-7-65(5)57-51-45-39-33-27-21-15-11-9-10-12-16-23-29-35-41-47-53-59-68(71)74-62-67(76-70(73)61-55-49-43-37-31-25-17-13-14-20-26-32-38-44-50-56-64(3)4)63-75-69(72)60-54-48-42-36-30-24-19-18-22-28-34-40-46-52-58-66(6)8-2/h64-67H,7-63H2,1-6H3/t65?,66?,67-/m0/s1
InChI KeyGYIUHPCOPBBHTD-OPRRLVSVSA-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
logP10.38ALOGPS
logP26.9ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity328.55 m³·mol⁻¹ChemAxon
Polarizability148.83 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, Positivesplash10-0006-9000000000-557f2820fa1b365a8f01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-557f2820fa1b365a8f01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-7000009900-cc9affd382e08a446606View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-8009001400-a7590c6e8cddf928ebb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufr-0009100100-01eb3e90a3c3c2d0ed05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ke9-1009000000-ddf128b07492f944dd44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-1fffd3f03db788ff3004View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-1fffd3f03db788ff3004View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8a-9009009900-e391f6f2a1692d38215aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9014000200-b4d6e5ea641d672ab96eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9116001200-52850669530bd0a100d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3309000010-f9a45d70fa2c909d10c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-27579357d06eb4894f1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-27579357d06eb4894f1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-27579357d06eb4894f1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-3275a126f737b3177250View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-3275a126f737b3177250View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-7003009900-c8e63b40765c41b23617View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070284
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042285
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131777268
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available