Showing metabocard for TG(14:0/20:3(5Z,8Z,11Z)/14:0) (BMDB0097312)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:56:37 UTC
Update Date2020-04-22 19:03:40 UTC
BMDB IDBMDB0097312
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/20:3(5Z,8Z,11Z)/14:0)
DescriptionTG(14:0/20:3(5Z,8Z,11Z)/14:0) 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(14:0/20:3(5Z,8Z,11Z)/14:0) is made up of one tetradecanoyl(R1), one 5Z,8Z,11Z-eicosatrienoyl(R2), and one tetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
TriglycerideHMDB
Tracylglycerol(14:0/20:3/14:0)HMDB
TG(14:0/20:3/14:0)HMDB
Tracylglycerol(48:3)HMDB
TAG(14:0/20:3/14:0)HMDB
1-Myristoyl-2-meadoyl-3-myristoyl-glycerolHMDB
TAG(48:3)HMDB
1-Tetradecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-3-tetradecanoyl-glycerolHMDB
TG(48:3)HMDB
TG(14:0/20:3(5Z,8Z,11Z)/14:0)Lipid Annotator
Chemical FormulaC51H92O6
Average Molecular Weight801.2726
Monoisotopic Molecular Weight800.689390676
IUPAC Name1,3-bis(tetradecanoyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name1,3-bis(tetradecanoyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3/h23-24,26-27,33,36,48H,4-22,25,28-32,34-35,37-47H2,1-3H3/b24-23-,27-26-,36-33-
InChI KeyUKNAYHADESRCAS-OBAVHPNJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
  • Adiposome
  • 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
logP10.72ALOGPS
logP17.84ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity244.64 m³·mol⁻¹ChemAxon
Polarizability105.35 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, Positivesplash10-014i-0000000090-612725bdbcd3cfd85e96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-612725bdbcd3cfd85e96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fkb-0000990070-eb61b7d5b65554d64a0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-1a2aeef18385fa2f907bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-1a2aeef18385fa2f907bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14n0-0040090040-2534b2e9c6d40b5f8faeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2140031590-96a69e522346d9c97005View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ul-5060121900-5c491b3007afbd267899View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0190001200-18c836165a7bcfe66de8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-d28701a31408a8caadacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-d28701a31408a8caadacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fkb-0030990070-5c214ea628efc634cfcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0082280900-cbae182c1ed729c84362View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0690-0094010000-627d80be970458feec8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2194000000-2b62a29feb1d26f67990View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-9145dd70e958cc4d5a40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-9145dd70e958cc4d5a40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000090-9145dd70e958cc4d5a40View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042421
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 Compound131753558
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available