Showing metabocard for TG(i-20:0/16:0/a-13:0) (BMDB0067661)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:23:40 UTC
Update Date2020-04-22 16:19:35 UTC
BMDB IDBMDB0067661
Secondary Accession Numbers
  • BMDB67661
Metabolite Identification
Common NameTG(i-20:0/16:0/a-13:0)
DescriptionTG(i-20:0/16:0/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(i-20:0/16:0/a-13:0) is made up of one 18-methylnonadecanoyl(R1), one hexadecanoyl(R2), and one 10-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isoeicosanoyl-2-palmitoyl-3-anteisotridecanoyl-glycerolHMDB
TG(49:0)HMDB
Tag(i-20:0/16:0/a-13:0)HMDB
Tag(49:0)HMDB
Triacylglycerol(i-20:0/16:0/a-13:0)HMDB
Triacylglycerol(49:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Isoeicosanoyl-2-hexadecanoyl-3-anteisotridecanoyl-glycerolHMDB
Tracylglycerol(49:0)HMDB
Tracylglycerol(i-20:0/16:0/a-13:0)HMDB
TG(i-20:0/16:0/a-13:0)SMPDB
Chemical FormulaC52H100O6
Average Molecular Weight821.366
Monoisotopic Molecular Weight820.75199094
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-[(10-methyldodecanoyl)oxy]propyl 18-methylnonadecanoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-[(10-methyldodecanoyl)oxy]propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H100O6/c1-6-8-9-10-11-12-13-16-21-24-27-34-39-44-52(55)58-49(46-57-51(54)43-38-33-29-28-31-36-41-48(5)7-2)45-56-50(53)42-37-32-26-23-20-18-15-14-17-19-22-25-30-35-40-47(3)4/h47-49H,6-46H2,1-5H3/t48?,49-/m0/s1
InChI KeyNPAMYZJHTUMSTM-NGOJWKRASA-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
logP10.45ALOGPS
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
Polarizability110.66 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, Positivesplash10-000i-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, Positivesplash10-0aor-0000094030-35dd2d6df2e502de8692View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0393020010-e5d2e7561234935cc98fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0294000000-36dc4893c53399fcf733View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2292000000-9b8ed4d94704d29178e0View 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
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, Positivesplash10-0aor-0010094030-8b33c5e23d2f8fe59009View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0062051090-e950079275be7c12be32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06si-0093010000-c31e8b0b8991b91ba558View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-1094000000-393c44a9ad1c38b827f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6250022090-a3b3fd88a63fca63124fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9320003010-a6f34bc871586817e054View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9284002000-fa41395cee07328c6fc8View 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, Positivesplash10-024i-0040090040-e8393f4a8b3afce0c054View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0064280
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB036312
KNApSAcK IDNot Available
Chemspider ID59665846
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771911
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available