Showing metabocard for TG(20:0/O-18:0/20:0) (BMDB0100513)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:23:11 UTC
Update Date2020-04-22 19:23:53 UTC
BMDB IDBMDB0100513
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/O-18:0/20:0)
DescriptionTG(20:0/O-18:0/20:0) 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(20:0/O-18:0/20:0) is made up of one eicosanoyl(R1), one octadecyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(20:0/18:0/20:0)HMDB
TriacylglycerolHMDB
1-Arachidonyl-2-stearyl-3-arachidonyl-glycerolHMDB
TG(58:0)HMDB
Tracylglycerol(58:0)HMDB
TriglycerideHMDB
TG(20:0/18:0/20:0)HMDB
TAG(58:0)HMDB
1-Eicosanoyl-2-octadecanyl-3-eicosanoyl-glycerolHMDB
Tracylglycerol(20:0/18:0/20:0)HMDB
TG(20:0/o-18:0/20:0)Lipid Annotator
3-(Icosanoyloxy)-2-(octadecyloxy)propyl icosanoic acidGenerator
Chemical FormulaC61H120O5
Average Molecular Weight933.6025
Monoisotopic Molecular Weight932.91357695
IUPAC Name3-(icosanoyloxy)-2-(octadecyloxy)propyl icosanoate
Traditional Name3-(icosanoyloxy)-2-(octadecyloxy)propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3
InChI KeyFMJYQRZHDXWKIL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • 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
logP10.77ALOGPS
logP23.75ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity287.55 m³·mol⁻¹ChemAxon
Polarizability131.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0072008119-2e69939d1d52504bbc19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdk-0092004220-f687ce3d4c9a2dc48b50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxs-0090005450-90cb36f88a306e342271View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03ec-0089005007-356386c0773ea5d29877View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0059001000-8d97513b9c68592794a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1069000000-356fbb6e327068a4cd3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0089-3112008209-b5962d0c9f5de2662453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9232003512-d85793117b6bae0eea3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k92-2149001100-14c02a8e591b74d0c7ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0029007008-f247acc54da496c85991View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0292-0089006000-3792e2e3e1462a126d68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1029001000-096e734e6a476bde1cc6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046231
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131757179
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available