Showing metabocard for TG(i-22:0/21:0/a-25:0)[rac] (BMDB0072578)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 23:46:04 UTC
Update Date2020-04-22 16:50:46 UTC
BMDB IDBMDB0072578
Secondary Accession Numbers
  • BMDB72578
Metabolite Identification
Common NameTG(i-22:0/21:0/a-25:0)[rac]
DescriptionTG(i-22:0/21:0/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-22:0/21:0/a-25:0) is made up of one 20-methylheneicosanoyl(R1), one heneicosanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isodocosanoyl-2-heneicosyloyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(i-22:0/21:0/a-25:0)SMPDB, HMDB
TG(68:0)SMPDB, HMDB
Tag(i-22:0/21:0/a-25:0)SMPDB, HMDB
Tag(68:0)SMPDB, HMDB
Triacylglycerol(i-22:0/21:0/a-25:0)SMPDB, HMDB
Triacylglycerol(68:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(68:0)Lipid Annotator, HMDB
Tracylglycerol(i-22:0/21:0/a-25:0)Lipid Annotator, HMDB
TG(i-22:0/21:0/a-25:0)[rac]Lipid Annotator
Chemical FormulaC71H138O6
Average Molecular Weight1087.879
Monoisotopic Molecular Weight1087.049342164
IUPAC Name(2R)-2-(henicosanoyloxy)-3-[(20-methylhenicosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2R)-2-(henicosanoyloxy)-3-[(20-methylhenicosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C71H138O6/c1-6-8-9-10-11-12-13-14-15-16-20-28-33-38-43-48-53-58-63-71(74)77-68(65-76-70(73)62-57-52-47-42-37-32-27-23-22-24-29-34-39-44-49-54-59-66(3)4)64-75-69(72)61-56-51-46-41-36-31-26-21-18-17-19-25-30-35-40-45-50-55-60-67(5)7-2/h66-68H,6-65H2,1-5H3/t67?,68-/m1/s1
InChI KeyHSKTWSSPWKSFNZ-CUDLPBNGSA-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
logP27.5ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count68ChemAxon
Refractivity333.21 m³·mol⁻¹ChemAxon
Polarizability151.55 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, Positivesplash10-0a4i-0900000000-fee5b410ec4752fa6a34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-fee5b410ec4752fa6a34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-2000000900-d096794546d40bbd3284View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-3f6252e74ab93be36338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-3f6252e74ab93be36338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-2001000900-288ce0abaecdfb738343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-af9d9f5ce46339b580edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-af9d9f5ce46339b580edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0900000000-af9d9f5ce46339b580edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9003000200-6a402704e27d3329d1f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9116000300-f77ec79a1fe4d702a255View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3309000010-3dd92bc961b98655055cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-ed6e0f35b6e12593e80cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-ed6e0f35b6e12593e80cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04i8-4004000900-048c3762f5a11096e19fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-8009000500-964507e0e3f6d2f46265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zj0-0009100100-a23c32ddfe74b4290bf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kd0-1009000000-cffc718823a41f3f856fView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0069201
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB041206
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available