Showing metabocard for TG(21:0/10:0/15:0) (BMDB0069093)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:20:10 UTC
Update Date2020-04-22 16:28:39 UTC
BMDB IDBMDB0069093
Secondary Accession Numbers
  • BMDB69093
Metabolite Identification
Common NameTG(21:0/10:0/15:0)
DescriptionTG(21:0/10:0/15:0) 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(21:0/10:0/15:0) is made up of one heneicosanoyl(R1), one decanoyl(R2), and one pentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-decanoyl-3-pentadecanoyl-glycerol SMPDB, HMDB
TG(46:0) SMPDB, HMDB
Tag(21:0/10:0/15:0) SMPDB, HMDB
Tag(46:0) SMPDB, HMDB
Triacylglycerol(21:0/10:0/15:0) SMPDB, HMDB
Triacylglycerol(46:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(21:0/10:0/15:0)SMPDB
1-heneicosyloyl-2-animal fats-3-pentadecanoyl-glycerolLipid Annotator, HMDB
TG(46:0)Lipid Annotator
TriacylglycerolLipid Annotator
TAG(21:0/10:0/15:0)Lipid Annotator
TAG(46:0)Lipid Annotator
Tracylglycerol(46:0)Lipid Annotator, HMDB
Tracylglycerol(21:0/10:0/15:0)Lipid Annotator, HMDB
1-heneicosyloyl-2-decanoic acid-3-pentadecanoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC49H94O6
Average Molecular Weight779.285
Monoisotopic Molecular Weight778.705040747
IUPAC Name(2R)-2-(decanoyloxy)-3-(pentadecanoyloxy)propyl henicosanoate
Traditional Name(2R)-2-(decanoyloxy)-3-(pentadecanoyloxy)propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C49H94O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-29-31-34-36-39-42-48(51)54-45-46(55-49(52)43-40-37-32-15-12-9-6-3)44-53-47(50)41-38-35-33-30-28-21-19-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1
InChI KeySIBFAQSTXSBAJC-YACUFSJGSA-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
logP10.56ALOGPS
logP18.04ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity232.09 m³·mol⁻¹ChemAxon
Polarizability105.09 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, Positivesplash10-0002-0000000900-cb27ab2db6d10d3b0e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-cb27ab2db6d10d3b0e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14kr-0000999700-0ae0e683c861de6c6f20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-7e107b6a89cda9ca21deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-7e107b6a89cda9ca21deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fo-0009099900-5ead5f63277c45306a8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-089a4f4101af3f21a007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-089a4f4101af3f21a007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdr-0111999700-a500f71bea062ef3eb20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-6410113900-4a23c42c03f25b7eeb6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500003200-63e6fff3260d86a60a12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4945001000-5296eaaffb0036bfc6d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0143122900-1021049affd3cfea8430View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002e-0974011100-1fd9e25ffc3b5da843a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-1976001000-19a9b743d3e9563b5e13View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0065715
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB037743
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773286
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available