Showing metabocard for TG(14:0/O-18:0/20:0) (BMDB0097795)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:37:09 UTC
Update Date2020-04-22 19:06:42 UTC
BMDB IDBMDB0097795
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/O-18:0/20:0)
DescriptionTG(14:0/O-18:0/20:0) 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-18:0/20:0) is made up of one tetradecanoyl(R1), one octadecyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-stearyl-3-arachidonyl-glycerolHMDB
1-Tetradecanoyl-2-octadecanyl-3-eicosanoyl-glycerolHMDB
TAG(14:0/18:0/20:0)HMDB
TAG(52:0)HMDB
TG(14:0/18:0/20:0)HMDB
TG(52:0)HMDB
Tracylglycerol(14:0/18:0/20:0)HMDB
Tracylglycerol(52:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/o-18:0/20:0)Lipid Annotator
(2S)-2-(Octadecyloxy)-3-(tetradecanoyloxy)propyl icosanoic acidGenerator
Chemical FormulaC55H108O5
Average Molecular Weight849.464
Monoisotopic Molecular Weight848.819676578
IUPAC Name(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl icosanoate
Traditional Name(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H108O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m0/s1
InChI KeyODFXDTHBFXNCRZ-DTSDQNDWSA-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
logP10.81ALOGPS
logP21.08ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity259.94 m³·mol⁻¹ChemAxon
Polarizability118.39 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, Positivesplash10-01ot-0192043050-86b179ce5ff5f0b27f7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0jba-0292021210-f2760045fbfac908181eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr2-0490023600-aa3f8861ac869709fb16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vm-0093010010-c5ed683f8bd1941a7904View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08i3-0094000000-c2a2c9a89a3324210432View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i3-2093000000-2c780ff31101fdaa5033View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r2-0096031060-56d16c09d86290813e9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-0093011000-245b2b9e5f73c02fd502View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i0-2295000000-23c639cd4c58c8feecf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6030033390-038338cf9dee1a57e72cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9010000310-06cefa67edc2773aa393View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmm-6498000100-80d676ebdbf5999d5d4cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042935
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 Compound131754071
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available