Showing metabocard for TG(16:0/16:0/O-18:0) (BMDB0098593)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:43:22 UTC
Update Date2020-04-22 19:11:45 UTC
BMDB IDBMDB0098593
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/16:0/O-18:0)
DescriptionTG(16:0/16:0/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(16:0/16:0/O-18:0) is made up of one hexadecanoyl(R1), one hexadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-hexadecanoyl-3-octadecanyl-glycerolHMDB
1-Palmitoyl-2-palmitoyl-3-stearyl-glycerolHMDB
TAG(16:0/16:0/18:0)HMDB
TAG(50:0)HMDB
TG(16:0/16:0/18:0)HMDB
TG(50:0)HMDB
Tracylglycerol(16:0/16:0/18:0)HMDB
Tracylglycerol(50:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/16:0/o-18:0)Lipid Annotator
(2R)-1-(Hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl hexadecanoic acidGenerator
Chemical FormulaC53H104O5
Average Molecular Weight821.41
Monoisotopic Molecular Weight820.788376449
IUPAC Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl hexadecanoate
Traditional Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H104O5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-56-49-51(58-53(55)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)50-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m1/s1
InChI KeyMKLRNSWSMYIMIP-NLXJDERGSA-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
logP20.19ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity250.74 m³·mol⁻¹ChemAxon
Polarizability113.67 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, Positivesplash10-0gi9-0061092260-8ca429e3b5aed2dc8e32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0093042310-885f6c801823f9d2d7d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0293047700-862fa78979b652ae7eebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-0090030020-11474705ff4c0a8c020cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0091020000-9c522a35153a753ac86cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1091000000-c7257a7813fdc2be2debView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3120041090-8ff324b5be0e8ad06d24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9480045120-aa63341d7d4218fae7e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-5397011000-5ae61671bbb49f1feb9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0060050090-71ae499634692ac0955bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cdi-0093040010-dc6d3a017d8a3fe794e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090011000-6500b88fa27a1c00806bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043912
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 Compound131755011
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available