Showing metabocard for TG(14:0/20:2n6/16:0) (BMDB0097450)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:08:26 UTC
Update Date2020-04-22 19:04:32 UTC
BMDB IDBMDB0097450
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/20:2n6/16:0)
DescriptionTG(14:0/20:2n6/16:0) 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(14:0/20:2n6/16:0) is made up of one tetradecanoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-eicosadienoyl-3-palmitoyl-glycerolHMDB
1-Tetradecanoyl-2-(11Z,14Z-eicosadienoyl)-3-hexadecanoyl-glycerolHMDB
TAG(14:0/20:2/16:0)HMDB
TAG(14:0/20:2n6/16:0)HMDB
TAG(14:0/20:2W6/16:0)HMDB
TAG(50:2)HMDB
TG(14:0/20:2/16:0)HMDB
TG(14:0/20:2W6/16:0)HMDB
TG(50:2)HMDB
Tracylglycerol(14:0/20:2/16:0)HMDB
Tracylglycerol(14:0/20:2n6/16:0)HMDB
Tracylglycerol(14:0/20:2W6/16:0)HMDB
Tracylglycerol(50:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
Tag(14:0/20:2(11Z,14Z)/16:0)HMDB
Triacylglycerol(14:0/20:2(11Z,14Z)/16:0)HMDB
Triacylglycerol(14:0/20:2/16:0)HMDB
Triacylglycerol(14:0/20:2n6/16:0)HMDB
Triacylglycerol(14:0/20:2W6/16:0)HMDB
Triacylglycerol(50:2)HMDB
TG(14:0/20:2(11Z,14Z)/16:0)HMDB
TG(14:0/20:2n6/16:0)SMPDB
Chemical FormulaC53H98O6
Average Molecular Weight831.361
Monoisotopic Molecular Weight830.736340876
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,24-25,50H,4-15,17-18,20-23,26-49H2,1-3H3/b19-16-,25-24-/t50-/m0/s1
InChI KeyYATUEABUZQUZJU-QHOVMSCMSA-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
logP19.09ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity252.73 m³·mol⁻¹ChemAxon
Polarizability110.5 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, Positivesplash10-0002-0000000090-93c3165e66d5b5243c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-93c3165e66d5b5243c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uw9-0000094030-358830b3ec5735851fb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0091010010-c23298ceaa3915a95aefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0090000000-25d446ea50aa07e2acf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2091000000-8f2973360d3843ba0046View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0081052090-7b665d8360cd6e74fb86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0094000000-a521dc4297f1c8efcbabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1094000000-7bf28965c218524c44ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2030030490-1b165d10937344af7cd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6090000410-edaeb73cdd05a97a784dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2191000000-7a9000c7c9883578cc3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-eaf1283b223bf1dc361cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-eaf1283b223bf1dc361cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dn0-0090099090-2e8fa5b8d37396cdebb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-e912eed63cc2639af7e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-e912eed63cc2639af7e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uw9-0020094030-574f311f58d739c63337View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042573
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 Compound131753710
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available