Showing metabocard for TG(i-20:0/a-25:0/22:0)[rac] (BMDB0069341)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:24:35 UTC
Update Date2020-04-22 16:30:14 UTC
BMDB IDBMDB0069341
Secondary Accession Numbers
  • BMDB69341
Metabolite Identification
Common NameTG(i-20:0/a-25:0/22:0)[rac]
DescriptionTG(i-20:0/a-25:0/22:0) 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(i-20:0/a-25:0/22:0) is made up of one 18-methylnonadecanoyl(R1), one 22-methyltetracosanoyl(R2), and one docosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-anteisopentacosanoyl-3-behenoyl-glycerolSMPDB, HMDB
TG(i-20:0/a-25:0/22:0)SMPDB, HMDB
TG(67:0)SMPDB, HMDB
Tag(i-20:0/a-25:0/22:0)SMPDB, HMDB
Tag(67:0)SMPDB, HMDB
Triacylglycerol(i-20:0/a-25:0/22:0)SMPDB, HMDB
Triacylglycerol(67:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoeicosanoyl-2-anteisopentacosanoyl-3-docosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-20:0/a-25:0/22:0)Lipid Annotator, HMDB
TG(i-20:0/a-25:0/22:0)[rac]Lipid Annotator
Tracylglycerol(67:0)Lipid Annotator, HMDB
Chemical FormulaC70H136O6
Average Molecular Weight1073.852
Monoisotopic Molecular Weight1073.033692099
IUPAC Name(2R)-1-(docosanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2R)-1-(docosanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C70H136O6/c1-6-8-9-10-11-12-13-14-15-16-17-21-24-30-35-40-45-50-55-60-68(71)74-63-67(64-75-69(72)61-56-51-46-41-36-31-27-26-28-33-38-43-48-53-58-65(3)4)76-70(73)62-57-52-47-42-37-32-25-22-19-18-20-23-29-34-39-44-49-54-59-66(5)7-2/h65-67H,6-64H2,1-5H3/t66?,67-/m1/s1
InChI KeyQNXORJWEOVAUFD-CCJKQXCBSA-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
logP10.42ALOGPS
logP27.06ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count67ChemAxon
Refractivity328.6 m³·mol⁻¹ChemAxon
Polarizability149.32 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, Positivesplash10-01wf-3000004900-cdaabd441cb5e1412603View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9008101400-3048c84fd2c7e7925dadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu9-1009300100-a2db5c885c032f4319b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06ri-1009100000-753e2f0556757faa18b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9003001100-71bb5254a735922f194eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9125001100-7af85ffc7ef0cf0804d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-4409200010-a8d6329e43380d324f82View 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, Positivesplash10-001i-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, Positivesplash10-016k-9009009900-03366b0c8e9f2f2efe35View 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, Positivesplash10-01wf-3001004900-15b45dde7e9bfa9f2210View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0065963
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB037990
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773527
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available