Showing metabocard for TG(14:0/16:0/O-18:0) (BMDB0097099)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:38:56 UTC
Update Date2020-04-22 19:02:18 UTC
BMDB IDBMDB0097099
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/16:0/O-18:0)
DescriptionTG(14:0/16:0/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(14:0/16:0/O-18:0) is made up of one tetradecanoyl(R1), one hexadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-palmitoyl-3-stearyl-glycerolHMDB
1-Tetradecanoyl-2-hexadecanoyl-3-octadecanyl-glycerolHMDB
TAG(14:0/16:0/18:0)HMDB
TAG(48:0)HMDB
TG(14:0/16:0/18:0)HMDB
TG(48:0)HMDB
Tracylglycerol(14:0/16:0/18:0)HMDB
Tracylglycerol(48:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
(2R)-1-(Octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl hexadecanoic acidHMDB
TG(14:0/16:0/o-18:0)Lipid Annotator
Chemical FormulaC51H100O5
Average Molecular Weight793.356
Monoisotopic Molecular Weight792.75707632
IUPAC Name(2R)-1-(octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl hexadecanoate
Traditional Name(2R)-1-(octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C51H100O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-47-49(48-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1
InChI KeyXIBNCRQXMNTDBS-ANFMRNGASA-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
logP19.3ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity241.54 m³·mol⁻¹ChemAxon
Polarizability109.34 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, Positivesplash10-01pc-0091060500-fda8680b0fee0f8fbc94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w4r-0191022200-6dabb523c02b7012b5f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-3692018500-7fcd97802b68d7b1bd56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0090020200-8dfe083d4917330b6a63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0090010000-d7130b355add87229a81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1090000000-8f2de72b4ce237b8d71aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3240041900-0684353b81e52464f323View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi9-9450026300-f94effcce114e003fd27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06y9-6396011000-9f1478ff6044ceb6e8b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-0080050900-f7474de3a79a6c0bc3bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a73-0091030100-3e1c563e9bde226dfd0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0190010000-5e4b5961b0f346bbc218View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042150
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB099156
KNApSAcK IDNot Available
Chemspider ID59651714
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753294
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available