Showing metabocard for TG(14:0/O-18:0/18:0) (BMDB0097794)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:37:05 UTC
Update Date2020-04-22 19:06:42 UTC
BMDB IDBMDB0097794
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/O-18:0/18:0)
DescriptionTG(14:0/O-18:0/18:0) 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/O-18:0/18:0) is made up of one tetradecanoyl(R1), one octadecyl(R2), and one octadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-stearyl-3-stearoyl-glycerolHMDB
1-Tetradecanoyl-2-octadecanyl-3-octadecanoyl-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/o-18:0/18:0)Lipid Annotator
(2S)-2-(Octadecyloxy)-3-(tetradecanoyloxy)propyl octadecanoic acidGenerator
Chemical FormulaC53H104O5
Average Molecular Weight821.41
Monoisotopic Molecular Weight820.788376449
IUPAC Name(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl octadecanoate
Traditional Name(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H104O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m0/s1
InChI KeyXVRGJHPPXOKHMZ-XHIZWQFQSA-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
logP10.8ALOGPS
logP20.19ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity250.74 m³·mol⁻¹ChemAxon
Polarizability114.08 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, Positivesplash10-0wti-0091060040-6630823796398db4993bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0i09-0292022200-044e5c30b4e2d384ee20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0390014400-1bfb21a471caa676edf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-069r-0090010010-cc7adc81d9cef5acefd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0090000000-9ae04a2f2f43425e2094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05q9-1090000000-8aa5d6c02ed7e549415eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-017i-0090020040-9871e1924fde342319aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0091020000-f6f8798273204d979155View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-1190000000-3be561954252b45471b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6040060390-a12add5202a65cbe9ecaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9110000210-d64ed8d0c9c738da27fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k97-7497020000-6b6e367c00fc1e3aada7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042934
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 Compound131754070
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available