Showing metabocard for TG(a-25:0/a-25:0/i-22:0)[rac] (BMDB0073446)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 04:20:32 UTC
Update Date2020-04-22 16:56:16 UTC
BMDB IDBMDB0073446
Secondary Accession Numbers
  • BMDB73446
Metabolite Identification
Common NameTG(a-25:0/a-25:0/i-22:0)[rac]
DescriptionTG(a-25:0/a-25:0/i-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(a-25:0/a-25:0/i-22:0) is made up of one 22-methyltetracosanoyl(R1), one 22-methyltetracosanoyl(R2), and one 20-methylheneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentacosanoyl-2-anteisopentacosanoyl-3-isodocosanoyl-glycerolSMPDB, HMDB
TG(a-25:0/a-25:0/i-22:0)SMPDB, HMDB
TG(72:0)SMPDB, HMDB
Tag(a-25:0/a-25:0/i-22:0)SMPDB, HMDB
Tag(72:0)SMPDB, HMDB
Triacylglycerol(a-25:0/a-25:0/i-22:0)SMPDB, HMDB
Triacylglycerol(72:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(a-25:0/a-25:0/i-22:0)Lipid Annotator, HMDB
TG(a-25:0/a-25:0/i-22:0)[rac]Lipid Annotator
Tracylglycerol(72:0)Lipid Annotator, HMDB
Chemical FormulaC75H146O6
Average Molecular Weight1143.987
Monoisotopic Molecular Weight1143.111942421
IUPAC Name(2S)-1-[(20-methylhenicosanoyl)oxy]-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-[(20-methylhenicosanoyl)oxy]-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C75H146O6/c1-7-70(5)62-56-50-44-38-32-26-20-13-9-11-15-22-28-34-40-46-52-58-64-73(76)79-67-72(68-80-74(77)65-59-53-47-41-35-29-23-18-17-19-25-31-37-43-49-55-61-69(3)4)81-75(78)66-60-54-48-42-36-30-24-16-12-10-14-21-27-33-39-45-51-57-63-71(6)8-2/h69-72H,7-68H2,1-6H3/t70?,71?,72-/m0/s1
InChI KeyWCKBXVNZLBCMRW-APEQTPOJSA-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
logP10.29ALOGPS
logP29.12ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count71ChemAxon
Refractivity351.56 m³·mol⁻¹ChemAxon
Polarizability159.7 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, Positivesplash10-03di-0900000000-43a4868e373d4c2ec190View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-43a4868e373d4c2ec190View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikc-0700000990-232041c7e73f38a702f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-e1b73eaa998058bb6d61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-e1b73eaa998058bb6d61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikc-0703000990-b4e376a99bcacca6fd52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0907200500-6c7f8bad00d8b4587017View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0109800200-510883573a3298d90420View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-1009200100-0465f405fd33a703a1c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-910890e90a9a6d4c1845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-910890e90a9a6d4c1845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-910890e90a9a6d4c1845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4902000310-22901413eda809283f56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-9304000310-396ebb62ea50a66e3564View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-4509300010-72e8e635bde6376d0979View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-6ecbc9751bb28d63c1c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-6ecbc9751bb28d63c1c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vi2-0909000900-3b5c7ae18bb45bb5908eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070069
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042070
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131777099
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available