Showing metabocard for TG(i-20:0/19:0/10:0) (BMDB0067232)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:12:44 UTC
Update Date2020-04-22 16:16:53 UTC
BMDB IDBMDB0067232
Secondary Accession Numbers
  • BMDB67232
Metabolite Identification
Common NameTG(i-20:0/19:0/10:0)
DescriptionTG(i-20:0/19:0/10:0) 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-20:0/19:0/10:0) is made up of one 18-methylnonadecanoyl(R1), one nonadecanoyl(R2), and one decanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-nonadecyloyl-3-decanoyl-glycerolSMPDB, HMDB
TG(i-20:0/19:0/10:0)SMPDB
TG(49:0)SMPDB, HMDB
Tag(i-20:0/19:0/10:0)SMPDB, HMDB
Tag(49:0)SMPDB, HMDB
Triacylglycerol(i-20:0/19:0/10:0)SMPDB, HMDB
Triacylglycerol(49:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoeicosanoyl-2-nonadecanoyl-3-animal fats-glycerolLipid Annotator, HMDB
1-isoeicosanoyl-2-nonadecanoyl-3-decanoic acid-glycerolLipid Annotator, HMDB
Tracylglycerol(i-20:0/19:0/10:0)Lipid Annotator, HMDB
Tracylglycerol(49:0)Lipid Annotator, HMDB
Chemical FormulaC52H100O6
Average Molecular Weight821.366
Monoisotopic Molecular Weight820.75199094
IUPAC Name(2R)-3-(decanoyloxy)-2-(nonadecanoyloxy)propyl 18-methylnonadecanoate
Traditional Name(2R)-3-(decanoyloxy)-2-(nonadecanoyloxy)propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H100O6/c1-5-7-9-11-13-14-15-16-17-18-23-26-29-33-37-41-45-52(55)58-49(46-56-50(53)43-39-35-30-12-10-8-6-2)47-57-51(54)44-40-36-32-28-25-22-20-19-21-24-27-31-34-38-42-48(3)4/h48-49H,5-47H2,1-4H3/t49-/m1/s1
InChI KeyQKXLVCJZPDIPSR-ANFMRNGASA-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
logP19.21ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity245.84 m³·mol⁻¹ChemAxon
Polarizability111.33 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, Positivesplash10-05fs-0000094030-22d10cf478c39108a8b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0h93-0984030020-230042019a909e7349e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ir3-0966010000-969601b67b4b1037c0bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0hbd-4794000000-b489125db8e2fb69a7e4View 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, Positivesplash10-05fs-0010094030-c8d46d8e4f657f256123View 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, Positivesplash10-0fvi-0009099090-e2ac9bd385b78f3cc683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3250021190-c9b228f8af10ffe01a8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008a-6390001320-478c7981056d6289703cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-7898100000-677a55cd7c35de002cc6View 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, Negativesplash10-014i-0315032090-19f722d076a5c5b14e9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024j-0359011000-19d9fbdca7257a923b98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-076r-2769010000-a6959737f1d8d950eca3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0063851
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035887
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771494
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available