Showing metabocard for TG(21:0/i-17:0/a-13:0)[rac] (BMDB0069138)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:20:58 UTC
Update Date2020-04-22 16:28:56 UTC
BMDB IDBMDB0069138
Secondary Accession Numbers
  • BMDB69138
Metabolite Identification
Common NameTG(21:0/i-17:0/a-13:0)[rac]
DescriptionTG(21:0/i-17:0/a-13:0) 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(21:0/i-17:0/a-13:0) is made up of one heneicosanoyl(R1), one 15-methylhexadecanoyl(R2), and one 10-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-isoheptadecanoyl-3-anteisotridecanoyl-glycerolSMPDB, HMDB
TG(21:0/i-17:0/a-13:0)SMPDB, HMDB
TG(51:0)SMPDB, HMDB
Tag(21:0/i-17:0/a-13:0)SMPDB, HMDB
Tag(51:0)SMPDB, HMDB
Triacylglycerol(21:0/i-17:0/a-13:0)SMPDB, HMDB
Triacylglycerol(51:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(51:0)Lipid Annotator, HMDB
Tracylglycerol(21:0/i-17:0/a-13:0)Lipid Annotator, HMDB
TG(21:0/i-17:0/a-13:0)[rac]Lipid Annotator
Chemical FormulaC54H104O6
Average Molecular Weight849.42
Monoisotopic Molecular Weight848.783291069
IUPAC Name(2S)-3-[(10-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propyl henicosanoate
Traditional Name(2S)-3-[(10-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C54H104O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-25-28-34-39-44-52(55)58-47-51(48-59-53(56)45-40-35-31-30-33-38-43-50(5)7-2)60-54(57)46-41-36-29-26-23-20-21-24-27-32-37-42-49(3)4/h49-51H,6-48H2,1-5H3/t50?,51-/m0/s1
InChI KeyYBOHCKYIMAXVSB-NPGUAINNSA-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
logP10.49ALOGPS
logP19.94ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity254.99 m³·mol⁻¹ChemAxon
Polarizability114.97 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-0000000090-1106c63e15e17379080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1106c63e15e17379080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ij-0000094030-c11e10c8c437e5cfdbbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06tb-0489030020-188552ab0ffcabd95b6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vj-0389010000-3900c07556fe457cb7c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07fr-3395000000-f588266fa193a0bd50d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-f995cfd7a13a01e49dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-f995cfd7a13a01e49dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ij-0000094030-c31535de92a5f0ddde5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6231022190-55b804ce8d209ae1c625View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9330011110-d8247f31ca0ceb7cb7d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9256002000-b533940162d4872fb822View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0044051090-df4da075b0530c387cb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0094010000-27a0155ff4e10f01407aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vj-2197010000-c919c0a8cc54ddea1405View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-5410c14454c61279c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-5410c14454c61279c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ao0-0040090040-fd76fe99ef2aad87249cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0065760
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB037788
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773327
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available