Showing metabocard for TG(16:0/24:0/O-18:0) (BMDB0098665)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:49:00 UTC
Update Date2020-04-22 19:12:12 UTC
BMDB IDBMDB0098665
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/24:0/O-18:0)
DescriptionTG(16:0/24:0/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(16:0/24:0/O-18:0) is made up of one hexadecanoyl(R1), one tetracosanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-tetracosanoyl-3-octadecanyl-glycerolHMDB
1-Palmitoyl-2-lignoceroyl-3-stearyl-glycerolHMDB
TAG(16:0/24:0/18:0)HMDB
TAG(58:0)HMDB
TG(16:0/24:0/18:0)HMDB
TG(58:0)HMDB
Tracylglycerol(16:0/24:0/18:0)HMDB
Tracylglycerol(58:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/24:0/o-18:0)Lipid Annotator
(2R)-1-(Hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl tetracosanoic acidGenerator
Chemical FormulaC61H120O5
Average Molecular Weight933.626
Monoisotopic Molecular Weight932.913576964
IUPAC Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl tetracosanoate
Traditional Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H120O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-40-43-46-49-52-55-61(63)66-59(58-65-60(62)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)57-64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m1/s1
InChI KeyHVTDKYGAAKUWDL-OBEXFZABSA-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)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity287.55 m³·mol⁻¹ChemAxon
Polarizability130.83 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, Positivesplash10-0gc9-0079053016-3814f10907e956ea71fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0089011230-a4137baaf218671fc129View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0198000570-897c184d48f6e8a62a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0apr-0093021002-d9149d4c23df7cde3f6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0092001000-adc5a595f09b94c64717View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2096000000-59811a49e8a9c1a0341fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3114012019-27c4c45e833bffaf594fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-106r-9445001122-0d1a783a93c780c876a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfv-6449501000-22cf18b4fe9c3cd93fb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0053013009-3b3bc27e1be0edafeb04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0089032002-30de2b261eb9241296daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-1089011100-ee4f702c759871ba82b6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044024
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 Compound131755112
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available