Showing metabocard for TG(14:0/18:0/O-18:0) (BMDB0097116)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:40:20 UTC
Update Date2020-04-22 19:02:25 UTC
BMDB IDBMDB0097116
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/18:0/O-18:0)
DescriptionTG(14:0/18:0/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(14:0/18:0/O-18:0) is made up of one tetradecanoyl(R1), one octadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-stearoyl-3-stearyl-glycerolHMDB
1-Tetradecanoyl-2-octadecanoyl-3-octadecanyl-glycerolHMDB
TAG(14:0/18:0/18:0)HMDB
TAG(50:0)HMDB
TG(14:0/18:0/18:0)HMDB
TG(50:0)HMDB
Tracylglycerol(14:0/18:0/18:0)HMDB
Tracylglycerol(50:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/18:0/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl octadecanoic acidGenerator
Chemical FormulaC53H104O5
Average Molecular Weight821.41
Monoisotopic Molecular Weight820.788376449
IUPAC Name(2R)-1-(octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl octadecanoate
Traditional Name(2R)-1-(octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H104O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(50-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m1/s1
InChI KeyBLZLPEWBHCCDEZ-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
logP10.79ALOGPS
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
Polarizability113.62 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, Positivesplash10-0h99-0091081160-0cd67b153662644fab12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-0193032310-08cde0ff042e7f7ac99aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0292015500-43be64bbf215a29a536fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05rr-0090020020-02b86bbd8a96a4ea90f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0091010000-6b5ca95515a96cbbeec1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rr-1090000000-ed96242e935293e7838bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3120041090-0126ae72652275493c24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9460024130-82f9d6ec6e61d59dda7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-6496111000-da146afc8e4bd85e93fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0070050090-d82964182a85cce9c906View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r9-0094040010-b990a0ddc49b2f00b6d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-0090010000-0a9165dde01bccd84ac9View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042180
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 Compound131753322
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available