Showing metabocard for TG(20:0/18:2(9Z,12Z)/20:3n6) (BMDB0100183)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 23:58:51 UTC
Update Date2020-04-22 19:21:48 UTC
BMDB IDBMDB0100183
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/18:2(9Z,12Z)/20:3n6)
DescriptionTG(20:0/18:2(9Z,12Z)/20:3n6) 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(20:0/18:2(9Z,12Z)/20:3n6) is made up of one eicosanoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tracylglycerol(58:5)HMDB
TG(58:5)HMDB
Tracylglycerol(20:0/18:2/20:3W6)HMDB
TAG(20:0/18:2/20:3n6)HMDB
TriacylglycerolHMDB
TG(20:0/18:2/20:3n6)HMDB
Tracylglycerol(20:0/18:2/20:3)HMDB
TG(20:0/18:2/20:3W6)HMDB
Tracylglycerol(20:0/18:2/20:3n6)HMDB
TriglycerideHMDB
TAG(58:5)HMDB
TAG(20:0/18:2/20:3W6)HMDB
1-Arachidonyl-2-linoleoyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(20:0/18:2/20:3)HMDB
1-Eicosanoyl-2-(9Z,12Z-octadecadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
TG(20:0/18:2/20:3)HMDB
TG(20:0/18:2(9Z,12Z)/20:3n6)Lipid Annotator
3-(Icosanoyloxy)-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidGenerator
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name3-(icosanoyloxy)-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name3-(icosanoyloxy)-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
InChI Identifier
Not Available
InChI KeyNot Available
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
logP10.87ALOGPS
logP22ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity297.48 m³·mol⁻¹ChemAxon
Polarizability126.47 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-0000000009-e8f6f20e1fdf0a772801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-e8f6f20e1fdf0a772801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbt-0000009002-dcedd462a4bac78eb667View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-f73db36c4a188c303832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-f73db36c4a188c303832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000009-f73db36c4a188c303832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6230003039-bd1ef540777016c911e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6270001093-b81583f7e32c4617be7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nu-0210002192-9223d672f60a30ca6081View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-d0e40fe657abb4270507View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-d0e40fe657abb4270507View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0900-0009004004-8463ec8b579a27b75cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-e4b9a9a9e8585bf0c174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-e4b9a9a9e8585bf0c174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9k-0010009002-341f2ac1b2a31c2b2d57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-0029006005-d091e52ab9ac6544decaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0019002000-77254ee3a533e1d5edbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-1029001000-6ffe35d8243c62a1dbe5View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045881
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 Compound131756852
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available