Showing metabocard for TG(i-21:0/i-20:0/20:0) (BMDB0070953)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 21:56:25 UTC
Update Date2020-04-22 16:40:26 UTC
BMDB IDBMDB0070953
Secondary Accession Numbers
  • BMDB70953
Metabolite Identification
Common NameTG(i-21:0/i-20:0/20:0)
DescriptionTG(i-21:0/i-20:0/20:0) 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-21:0/i-20:0/20:0) is made up of one 19-methyleicosanoyl(R1), one 18-methylnonadecanoyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoheneicosanoyl-2-isoeicosanoyl-3-arachidoyl-glycerolSMPDB, HMDB
TG(i-21:0/i-20:0/20:0)SMPDB
TG(61:0)SMPDB, HMDB
Tag(i-21:0/i-20:0/20:0)SMPDB, HMDB
Tag(61:0)SMPDB, HMDB
Triacylglycerol(i-21:0/i-20:0/20:0)SMPDB, HMDB
Triacylglycerol(61:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoheneicosanoyl-2-isoeicosanoyl-3-eicosanoyl-glycerolLipid Annotator, HMDB
1-isoheneicosanoyl-2-isoeicosanoyl-3-arachidonyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-21:0/i-20:0/20:0)Lipid Annotator, HMDB
Tracylglycerol(61:0)Lipid Annotator, HMDB
Chemical FormulaC64H124O6
Average Molecular Weight989.69
Monoisotopic Molecular Weight988.939791713
IUPAC Name(2R)-3-(icosanoyloxy)-2-[(18-methylnonadecanoyl)oxy]propyl 19-methylicosanoate
Traditional Name(2R)-3-(icosanoyloxy)-2-[(18-methylnonadecanoyl)oxy]propyl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C64H124O6/c1-6-7-8-9-10-11-12-13-14-15-18-24-29-34-39-44-49-54-62(65)68-57-61(70-64(67)56-51-46-41-36-31-26-21-20-23-28-33-38-43-48-53-60(4)5)58-69-63(66)55-50-45-40-35-30-25-19-16-17-22-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3/t61-/m1/s1
InChI KeyVXSFTGRPYPPQDR-QRXDBQBNSA-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
logP10.44ALOGPS
logP24.39ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity301 m³·mol⁻¹ChemAxon
Polarizability136.52 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, Positivesplash10-0a4i-9000000000-6145cab8eb72e01259d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-6145cab8eb72e01259d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03i9-0000009003-26016a6b4c062bce9a49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ri-0009006008-460867f9225b3ba0dd91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ri-0019001000-905ee27078b2401d0b8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i9-1019001000-44468b50887f26512915View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-1c5b8b5aad9640d6b8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-1c5b8b5aad9640d6b8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-0009009009-0dc9452c86672499c4ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-6171004029-63a030f61401d0fed647View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bb-9372004022-872317511c57741cacc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-5569000100-bd0904d75632ec28c763View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-bb09c3235d8e73e7fbc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-bb09c3235d8e73e7fbc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03i9-0000009003-224245dbfa53c4b2b304View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067576
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039589
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available