Showing metabocard for TG(a-25:0/a-25:0/a-25:0)[rac] (BMDB0073977)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 23:10:34 UTC
Update Date2020-04-22 16:59:37 UTC
BMDB IDBMDB0073977
Secondary Accession Numbers
  • BMDB73977
Metabolite Identification
Common NameTG(a-25:0/a-25:0/a-25:0)[rac]
DescriptionTG(a-25:0/a-25:0/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(a-25:0/a-25:0/a-25:0) is made up of one 22-methyltetracosanoyl(R1), one 22-methyltetracosanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentacosanoyl-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(a-25:0/a-25:0/a-25:0)SMPDB, HMDB
TG(75:0)SMPDB, HMDB
Tag(a-25:0/a-25:0/a-25:0)SMPDB, HMDB
Tag(75:0)SMPDB, HMDB
Triacylglycerol(a-25:0/a-25:0/a-25:0)SMPDB, HMDB
Triacylglycerol(75:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(a-25:0/a-25:0/a-25:0)[rac]Lipid Annotator
Tracylglycerol(a-25:0/a-25:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(75:0)Lipid Annotator, HMDB
Chemical FormulaC78H152O6
Average Molecular Weight1186.068
Monoisotopic Molecular Weight1185.158892614
IUPAC Name1,3-bis[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name1,3-bis[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C78H152O6/c1-7-72(4)64-58-52-46-40-34-28-22-16-10-13-19-25-31-37-43-49-55-61-67-76(79)82-70-75(84-78(81)69-63-57-51-45-39-33-27-21-15-12-18-24-30-36-42-48-54-60-66-74(6)9-3)71-83-77(80)68-62-56-50-44-38-32-26-20-14-11-17-23-29-35-41-47-53-59-65-73(5)8-2/h72-75H,7-71H2,1-6H3
InChI KeyLIJFMRDWODJKRV-UHFFFAOYSA-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
logP10.25ALOGPS
logP30.45ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count74ChemAxon
Refractivity365.36 m³·mol⁻¹ChemAxon
Polarizability165.89 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, Positivesplash10-0udi-0090000000-d154846fc45957d10dbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-d154846fc45957d10dbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0610000090-45c325af3e47516a649bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-3391ab3e48b9465c1efdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-3391ab3e48b9465c1efdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0611000090-cd374b2212d126ca86b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-a7f918acc9d97ccf8ad3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-a7f918acc9d97ccf8ad3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a56-0909000090-3f441450d87ab56e46f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-bc0e5c60c7f2788adc65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-bc0e5c60c7f2788adc65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-bc0e5c60c7f2788adc65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0904300060-dcafd1ca843c845e435bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pc0-0104900020-07f78aaa6fdc0e38f5d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-2009500120-d992ef9788bb0e4cb765View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3902000021-aa8b1bfa925665bf6610View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1070-9405000041-fdc221cbcd7c475cd0ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bc-4309600111-67cb05773c8ec7c01f7dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070600
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042601
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131777521
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available