Showing metabocard for TG(21:0/a-13:0/i-17:0)[rac] (BMDB0069472)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:27:03 UTC
Update Date2020-04-22 16:31:03 UTC
BMDB IDBMDB0069472
Secondary Accession Numbers
  • BMDB69472
Metabolite Identification
Common NameTG(21:0/a-13:0/i-17:0)[rac]
DescriptionTG(21:0/a-13:0/i-17:0) 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/a-13:0/i-17:0) is made up of one heneicosanoyl(R1), one 10-methyldodecanoyl(R2), and one 15-methylhexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-anteisotridecanoyl-3-isoheptadecanoyl-glycerolSMPDB, HMDB
TG(21:0/a-13:0/i-17:0)SMPDB, HMDB
TG(51:0)SMPDB, HMDB
Tag(21:0/a-13:0/i-17:0)SMPDB, HMDB
Tag(51:0)SMPDB, HMDB
Triacylglycerol(21:0/a-13:0/i-17:0)SMPDB, HMDB
Triacylglycerol(51:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(51:0)Lipid Annotator, HMDB
Tracylglycerol(21:0/a-13:0/i-17:0)Lipid Annotator, HMDB
TG(21:0/a-13:0/i-17:0)[rac]Lipid Annotator
Chemical FormulaC54H104O6
Average Molecular Weight849.42
Monoisotopic Molecular Weight848.783291069
IUPAC Name(2S)-2-[(10-methyldodecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl henicosanoate
Traditional Name(2S)-2-[(10-methyldodecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
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(60-54(57)46-41-36-31-30-33-38-43-50(5)7-2)48-59-53(56)45-40-35-29-26-23-20-21-24-27-32-37-42-49(3)4/h49-51H,6-48H2,1-5H3/t50?,51-/m0/s1
InChI KeyGDYLOQJSFRIBTN-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
logP10.5ALOGPS
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
Polarizability115.16 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, Positivesplash10-014i-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, Negativesplash10-0002-0053032090-445d3fcf3cd7d11c035bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02bp-0196010000-d1883c3a91da4c447022View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r0-1197011000-1924cd20c34f4c90c6bdView 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, Positivesplash10-056u-0090099090-f7e812310946438f59cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4501022090-9f23862d6b4e5852d970View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abj-9500011110-185708c8378921858071View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9746002000-5864f152dc3d19798b8aView 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, Positivesplash10-014i-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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0066095
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB038121
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773653
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available