Showing metabocard for TG(22:0/16:0/O-18:0) (BMDB0100598)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:29:57 UTC
Update Date2020-04-22 19:24:25 UTC
BMDB IDBMDB0100598
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/16:0/O-18:0)
DescriptionTG(22:0/16:0/O-18:0) 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(22:0/16:0/O-18:0) is made up of one docosanoyl(R1), one hexadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-palmitoyl-3-stearyl-glycerolHMDB
1-Docosanoyl-2-hexadecanoyl-3-octadecanyl-glycerolHMDB
TAG(22:0/16:0/18:0)HMDB
TAG(56:0)HMDB
TG(22:0/16:0/18:0)HMDB
TG(56:0)HMDB
Tracylglycerol(22:0/16:0/18:0)HMDB
Tracylglycerol(56:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/16:0/o-18:0)Lipid Annotator
(2R)-2-(Hexadecanoyloxy)-3-(octadecyloxy)propyl docosanoic acidGenerator
Chemical FormulaC59H116O5
Average Molecular Weight905.572
Monoisotopic Molecular Weight904.882276835
IUPAC Name(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl docosanoate
Traditional Name(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H116O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-37-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3/t57-/m1/s1
InChI KeyYVSKKOPPCFWCDU-ODEQYEIHSA-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
logP10.78ALOGPS
logP22.86ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity278.34 m³·mol⁻¹ChemAxon
Polarizability126.49 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, Positivesplash10-0avs-0097035034-c0ffd8cdbb5b39807cd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uki-0096002320-070eb5f7c592ad4ebd42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w91-0194001640-cdf69cb256b3768dd13bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fe0-0059003003-8caef6f7605c8995d5b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0049011000-1b5f4342200b2dbb9869View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-2096000000-365a6465be6cdf2da2cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-0035022009-f848b7162bfcd149862cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k9j-0059013002-581ab5d06bada34373b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1098002000-e040d2bba4ceecc35229View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3252012109-b7491306ea198cf98835View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9443001501-96a38d7aadc870542a09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0acc-5349100100-7680ef7a04db77621fbcView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046330
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 Compound131757276
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available