Showing metabocard for TG(22:0/22:0/a-25:0)[rac] (BMDB0072496)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 23:40:44 UTC
Update Date2020-04-22 16:50:15 UTC
BMDB IDBMDB0072496
Secondary Accession Numbers
  • BMDB72496
Metabolite Identification
Common NameTG(22:0/22:0/a-25:0)[rac]
DescriptionTG(22:0/22:0/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(22:0/22:0/a-25:0) is made up of one docosanoyl(R1), one docosanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-behenoyl-2-behenoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(22:0/22:0/a-25:0)SMPDB, HMDB
TG(69:0)SMPDB, HMDB
Tag(22:0/22:0/a-25:0)SMPDB, HMDB
Tag(69:0)SMPDB, HMDB
Triacylglycerol(22:0/22:0/a-25:0)SMPDB, HMDB
Triacylglycerol(69:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-docosanoyl-2-docosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TG(22:0/22:0/a-25:0)[rac]Lipid Annotator
Tracylglycerol(22:0/22:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(69:0)Lipid Annotator, HMDB
Chemical FormulaC72H140O6
Average Molecular Weight1101.906
Monoisotopic Molecular Weight1101.064992228
IUPAC Name(2S)-2,3-bis(docosanoyloxy)propyl 22-methyltetracosanoate
Traditional Name(2S)-2,3-bis(docosanoyloxy)propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C72H140O6/c1-5-8-10-12-14-16-18-20-22-24-26-31-35-39-43-47-51-55-59-63-70(73)76-66-69(78-72(75)65-61-57-53-49-45-41-37-33-27-25-23-21-19-17-15-13-11-9-6-2)67-77-71(74)64-60-56-52-48-44-40-36-32-29-28-30-34-38-42-46-50-54-58-62-68(4)7-3/h68-69H,5-67H2,1-4H3/t68?,69-/m0/s1
InChI KeyHXGFRJUKTGCLHP-DLSSZJRNSA-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
logP10.47ALOGPS
logP28.1ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count70ChemAxon
Refractivity337.86 m³·mol⁻¹ChemAxon
Polarizability153.86 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, Positivesplash10-014i-0900000000-5eef422d2a0927686658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-5eef422d2a0927686658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-0300000900-931f699d218d7b48d26dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-deddd399026c083818b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-deddd399026c083818b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-0301000900-e6685812dd72f82499d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-1794a06f054620a8683fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-1794a06f054620a8683fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b9i-0909000900-5d80ec0dd4804dbce267View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0809000600-66712a1001720607f27dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009100100-5f323b46c6fdbf28ed14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-1009000100-42d26d6f4e5a69df726cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5903000400-521ef441dc103e633c58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9305000400-f9e8e19acb7a44151315View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3209100010-bc335953633b4db93e94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-031437854ebf9a45a136View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0069119
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB041124
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