Showing metabocard for TG(i-20:0/13:0/i-19:0) (BMDB0066542)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:00:16 UTC
Update Date2020-04-22 16:12:30 UTC
BMDB IDBMDB0066542
Secondary Accession Numbers
  • BMDB66542
Metabolite Identification
Common NameTG(i-20:0/13:0/i-19:0)
DescriptionTG(i-20:0/13:0/i-19:0) 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-20:0/13:0/i-19:0) is made up of one 18-methylnonadecanoyl(R1), one tridecanoyl(R2), and one 17-methyloctadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-tridecyloyl-3-isononadecanoyl-glycerolSMPDB, HMDB
TG(i-20:0/13:0/i-19:0)SMPDB
TG(52:0)SMPDB, HMDB
Tag(i-20:0/13:0/i-19:0)SMPDB, HMDB
Tag(52:0)SMPDB, HMDB
Triacylglycerol(i-20:0/13:0/i-19:0)SMPDB, HMDB
Triacylglycerol(52:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoeicosanoyl-2-animal fats-3-isononadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-20:0/13:0/i-19:0)Lipid Annotator, HMDB
Tracylglycerol(52:0)Lipid Annotator, HMDB
Chemical FormulaC55H106O6
Average Molecular Weight863.447
Monoisotopic Molecular Weight862.798941133
IUPAC Name(2S)-3-[(17-methyloctadecanoyl)oxy]-2-(tridecanoyloxy)propyl 18-methylnonadecanoate
Traditional Name(2S)-3-[(17-methyloctadecanoyl)oxy]-2-(tridecanoyloxy)propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H106O6/c1-6-7-8-9-10-11-25-32-37-42-47-55(58)61-52(49-60-54(57)46-41-36-31-27-22-18-14-16-20-24-29-34-39-44-51(4)5)48-59-53(56)45-40-35-30-26-21-17-13-12-15-19-23-28-33-38-43-50(2)3/h50-52H,6-49H2,1-5H3/t52-/m0/s1
InChI KeyZTSVKCAVNCTUEL-MPLRIKRWSA-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
logP10.43ALOGPS
logP20.39ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity259.59 m³·mol⁻¹ChemAxon
Polarizability117.36 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, Negativesplash10-03dj-0093001010-4d29e1dd72180dabc366View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0093000000-81f5230a2a73c692a025View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dm-3193000000-8d7d71ec5b2b009bbb9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0063032090-8e34555dedd4c3efe9a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dv-0197020000-ea6d2ed8a2287c89257aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-1197010000-22169ffa272acf2a2968View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0x6t-0000094030-df6e49186da14b31e975View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvi-0009099090-24b8c1cd68775d553d8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hft-0010094030-a466bf9a4c67f92fab75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-6520022290-fe0890a005af25fd3512View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9510010310-2e38b92bd0ae33595ec2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-7944000000-6b88587c4f8942cd4366View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0063157
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035198
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770826
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available