Showing metabocard for TG(20:0/20:2n6/18:3(6Z,9Z,12Z)) (BMDB0100223)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 23:59:50 UTC
Update Date2020-04-22 19:22:03 UTC
BMDB IDBMDB0100223
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/20:2n6/18:3(6Z,9Z,12Z))
DescriptionTG(20:0/20:2n6/18:3(6Z,9Z,12Z)) 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(20:0/20:2n6/18:3(6Z,9Z,12Z)) is made up of one eicosanoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidonyl-2-eicosadienoyl-3-g-linolenoyl-glycerolHMDB
1-Eicosanoyl-2-(11Z,14Z-eicosadienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerolHMDB
TAG(20:0/20:2/18:3)HMDB
TAG(20:0/20:2n6/18:3)HMDB
TAG(20:0/20:2W6/18:3)HMDB
TAG(58:5)HMDB
TG(20:0/20:2/18:3)HMDB
TG(20:0/20:2n6/18:3)HMDB
TG(20:0/20:2W6/18:3)HMDB
TG(58:5)HMDB
Tracylglycerol(20:0/20:2/18:3)HMDB
Tracylglycerol(20:0/20:2n6/18:3)HMDB
Tracylglycerol(20:0/20:2W6/18:3)HMDB
Tracylglycerol(58:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Arachidoyl-2-eicosadienoyl-3-gamma-linolenoyl-glycerolHMDB
TG(20:0/20:2n6/18:3n6)HMDB
TG(20:0/20:2W6/18:3W6)HMDB
Tag(20:0/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
Tag(20:0/20:2n6/18:3n6)HMDB
Tag(20:0/20:2W6/18:3W6)HMDB
Triacylglycerol(20:0/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
Triacylglycerol(20:0/20:2/18:3)HMDB
Triacylglycerol(20:0/20:2n6/18:3n6)HMDB
Triacylglycerol(20:0/20:2W6/18:3W6)HMDB
Triacylglycerol(58:5)HMDB
TG(20:0/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
TG(20:0/20:2n6/18:3(6Z,9Z,12Z))Lipid Annotator
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name(2S)-1-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-1-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
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
logP10.88ALOGPS
logP21.56ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity292.88 m³·mol⁻¹ChemAxon
Polarizability123.43 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, Positivesplash10-0udi-0000000009-922b7c8e6c66c9e71edeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-922b7c8e6c66c9e71edeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0000009002-2e1f6c255fe89c37ae89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vl-0093002001-52e5880b7b51ac5d42f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vl-0095001000-20934cd56cdced00c92eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvl-2094000000-576157735f86bb6d41d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ly9-0029006004-8b4c769b3d4ee19dbeb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0019001000-34a1491b023c14664a6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1029000000-b5dafe010a9a5aab968aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-c517364b681f0af12a9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-c517364b681f0af12a9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0010009002-7fde1be824461d5763fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3151007089-62dcc968eb358e8cb1b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5191001030-ad7da26b60113212ccecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1292001000-456f1201fd212a734a52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-5b74f06e96b5923b473bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-5b74f06e96b5923b473bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-5b74f06e96b5923b473bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-236ab04134ebe519b4f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-236ab04134ebe519b4f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001u-0040009004-6876382e20dcd905d5adView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045931
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 Compound131756896
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available