Showing metabocard for TG(i-12:0/i-15:0/22:0) (BMDB0076890)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 05:05:33 UTC
Update Date2020-04-22 17:18:19 UTC
BMDB IDBMDB0076890
Secondary Accession Numbers
  • BMDB76890
Metabolite Identification
Common NameTG(i-12:0/i-15:0/22:0)
DescriptionTG(i-12:0/i-15:0/22:0) 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-12:0/i-15:0/22:0) is made up of one 10-methylundecanoyl(R1), one 13-methyltetradecanoyl(R2), and one docosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-isopentadecanoyl-3-docosanoyl-glycerolHMDB
TAG(i-12:0/i-15:0/22:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Isododecanoyl-2-isopentadecanoyl-3-behenoyl-glycerolHMDB
Tracylglycerol(49:0)HMDB
TAG(49:0)HMDB
TG(49:0)HMDB
Tracylglycerol(i-12:0/i-15:0/22:0)HMDB
(2R)-2-[(13-Methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl docosanoic acidHMDB
TG(i-12:0/i-15:0/22:0)Lipid Annotator
Chemical FormulaC52H100O6
Average Molecular Weight821.366
Monoisotopic Molecular Weight820.75199094
IUPAC Name(2R)-2-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl docosanoate
Traditional Name(2R)-2-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C52H100O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-32-37-42-50(53)56-45-49(46-57-51(54)43-38-33-29-28-31-36-41-48(4)5)58-52(55)44-39-34-27-24-21-22-25-30-35-40-47(2)3/h47-49H,6-46H2,1-5H3/t49-/m1/s1
InChI KeyRFERBMRVCLGBKJ-ANFMRNGASA-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
logP10.34ALOGPS
logP19.05ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity245.79 m³·mol⁻¹ChemAxon
Polarizability110.95 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, Positivesplash10-000i-0000000090-6f62242889167a52e4b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-6f62242889167a52e4b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00gi-0000999070-de0aeece761bf70ee50eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4131112090-4a36aabca67d0eb5bbf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9420001010-46d438476671b9fc43c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057s-9263001000-a512311f373d77de8686View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-d8dd5f88d6e8a0ce372dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-d8dd5f88d6e8a0ce372dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab0-0090990090-32a6e4f5c868e8ea358dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0323221090-252fb4c541ccc0866accView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0194000000-fd8ab063bf77f31ac0bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1598100000-38cfedd45bba026173b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-85930520c5cf43cc1462View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-85930520c5cf43cc1462View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00gi-0111999070-1398e6169e3829b8cd57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-7a720de330603b0f8dffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-7a720de330603b0f8dffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-7a720de330603b0f8dffView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0095499
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB067285
KNApSAcK IDNot Available
Chemspider ID74859483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803674
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available