Showing metabocard for TG(20:0/16:0/20:2n6) (BMDB0099923)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 23:40:17 UTC
Update Date2020-04-22 19:20:09 UTC
BMDB IDBMDB0099923
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/16:0/20:2n6)
DescriptionTG(20:0/16:0/20:2n6) 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(20:0/16:0/20:2n6) is made up of one eicosanoyl(R1), one hexadecanoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidonyl-2-palmitoyl-3-eicosadienoyl-glycerolHMDB
1-Eicosanoyl-2-hexadecanoyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
TAG(20:0/16:0/20:2)HMDB
TAG(20:0/16:0/20:2n6)HMDB
TAG(20:0/16:0/20:2W6)HMDB
TAG(56:2)HMDB
TG(20:0/16:0/20:2)HMDB
TG(20:0/16:0/20:2W6)HMDB
TG(56:2)HMDB
Tracylglycerol(20:0/16:0/20:2)HMDB
Tracylglycerol(20:0/16:0/20:2n6)HMDB
Tracylglycerol(20:0/16:0/20:2W6)HMDB
Tracylglycerol(56:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Arachidoyl-2-palmitoyl-3-eicosadienoyl-glycerolHMDB
Tag(20:0/16:0/20:2(11Z,14Z))HMDB
Triacylglycerol(20:0/16:0/20:2(11Z,14Z))HMDB
Triacylglycerol(20:0/16:0/20:2)HMDB
Triacylglycerol(20:0/16:0/20:2n6)HMDB
Triacylglycerol(20:0/16:0/20:2W6)HMDB
Triacylglycerol(56:2)HMDB
TG(20:0/16:0/20:2(11Z,14Z))HMDB
TG(20:0/16:0/20:2n6)SMPDB
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-(icosanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-(icosanoyloxy)propyl (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
logP10.76ALOGPS
logP21.76ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity280.33 m³·mol⁻¹ChemAxon
Polarizability123.24 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, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-0000009002-cd80c683884ae5eee0c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fu-0095004003-1fda427fb1181caacdafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0079001000-003d6a4d48709a299478View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-2096000000-7355a8b43d6b46e7064cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-5261005249-2539ad97fdf7c0c11595View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9483003740-d32be37e6e8d494b146bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3296002300-39bbce41a7eec8d863bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0067028009-884d831e968fa6eb0627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-0089001000-9360c474ed640fccb33eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1059000000-13010a2faf6c3c29d409View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f00-0004009004-95b631410e5ef1228bbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-0010009002-8c299ac0833a5f7356dbView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045542
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 Compound131756541
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available