Showing metabocard for TG(21:0/18:0/i-14:0) (BMDB0070091)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 21:02:04 UTC
Update Date2020-04-22 16:34:59 UTC
BMDB IDBMDB0070091
Secondary Accession Numbers
  • BMDB70091
Metabolite Identification
Common NameTG(21:0/18:0/i-14:0)
DescriptionTG(21:0/18:0/i-14:0) 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(21:0/18:0/i-14:0) is made up of one heneicosanoyl(R1), one octadecanoyl(R2), and one 12-methyltridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-stearoyl-3-isotetradecanoyl-glycerolSMPDB, HMDB
TG(21:0/18:0/i-14:0)SMPDB
TG(53:0)SMPDB, HMDB
Tag(21:0/18:0/i-14:0)SMPDB, HMDB
Tag(53:0)SMPDB, HMDB
Triacylglycerol(21:0/18:0/i-14:0)SMPDB, HMDB
Triacylglycerol(53:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-heneicosyloyl-2-octadecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(53:0)Lipid Annotator, HMDB
Tracylglycerol(21:0/18:0/i-14:0)Lipid Annotator, HMDB
Chemical FormulaC56H108O6
Average Molecular Weight877.474
Monoisotopic Molecular Weight876.814591198
IUPAC Name(2S)-3-[(12-methyltridecanoyl)oxy]-2-(octadecanoyloxy)propyl henicosanoate
Traditional Name(2S)-3-[(12-methyltridecanoyl)oxy]-2-(octadecanoyloxy)propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H108O6/c1-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-33-32-34-38-42-46-52(3)4)62-56(59)49-45-41-37-31-29-27-24-20-18-16-14-12-10-8-6-2/h52-53H,5-51H2,1-4H3/t53-/m0/s1
InChI KeyITAWMHHEMCIRQI-DTSDQNDWSA-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
logP10.57ALOGPS
logP20.99ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity264.24 m³·mol⁻¹ChemAxon
Polarizability119.75 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, Positivesplash10-0006-0000000090-5eadbb46c778799e276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-5eadbb46c778799e276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f97-0000094030-09b96bbed1c4a590bb60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0096011010-ab1f9ab914e3faaf1fefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0097000000-11ba4e24c464313dae27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-2094000000-6abc80458d80e0c9df55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0044042090-2e3e7f6c9145565c221aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0069010000-288b4af17315ad208ac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2179010000-e8ab892b818c33e298edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f97-0010094030-9833065523d7d5798e06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6k-0040090040-e14792faf003559604c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6241021190-4a7e74de12a37c000f6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9340010210-b0848b0e02ad0ecbc31aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9388102000-ff6ecd5277e208a7e7c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0066714
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB038734
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131774234
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available