Showing metabocard for TG(18:0/20:4(5Z,8Z,11Z,14Z)/20:3n6) (BMDB0099600)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 23:32:21 UTC
Update Date2020-04-22 19:18:07 UTC
BMDB IDBMDB0099600
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/20:4(5Z,8Z,11Z,14Z)/20:3n6)
DescriptionTG(18:0/20:4(5Z,8Z,11Z,14Z)/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(18:0/20:4(5Z,8Z,11Z,14Z)/20:3n6) is made up of one octadecanoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(18:0/20:4/20:3n6)Lipid Annotator, HMDB
TAG(18:0/20:4/20:3n6)Lipid Annotator, HMDB
Tracylglycerol(18:0/20:4/20:3n6)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(18:0/20:4/20:3w6)Lipid Annotator, HMDB
TG(58:7)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(18:0/20:4/20:3w6)Lipid Annotator, HMDB
TG(18:0/20:4/20:3)Lipid Annotator, HMDB
TAG(58:7)Lipid Annotator, HMDB
Tracylglycerol(18:0/20:4/20:3w6)Lipid Annotator, HMDB
TG(18:0/20:4(5Z,8Z,11Z,14Z)/20:3n6)Lipid Annotator
Tracylglycerol(18:0/20:4/20:3)Lipid Annotator, HMDB
TAG(18:0/20:4/20:3)Lipid Annotator, HMDB
Tracylglycerol(58:7)Lipid Annotator, HMDB
1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolLipid Annotator, HMDB
1-stearoyl-2-arachidonoyl-3-homo-g-linolenoyl-glycerolLipid Annotator, HMDB
(2S)-1-[(8E,11Z,14Z)-Icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoic acidGenerator
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name(2S)-1-[(11Z)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2S)-1-[(11Z)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoate
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
logP10.78ALOGPS
logP20.84ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity295.12 m³·mol⁻¹ChemAxon
Polarizability120.83 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, Positivesplash10-00ps-0093008005-517470da86bb72f52d85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ks-0094003020-44a1cfedcf1e7d5d0c84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029i-0093001350-0e234ecb7e1c69ca0a32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05o9-0093003001-690907d47d26c3608929View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05o9-0095001000-05cfafd7ca6c8c80e8deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5i-2094000000-8df418be1daa97ff260dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-b85b26c56819a8012c0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-b85b26c56819a8012c0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0010009002-d13caf83b2ee9971a5efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-00a9d095f493c6e0d40eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-00a9d095f493c6e0d40eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fo-0099009009-75dae32241da03d45545View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0560-0029005005-0a5feb812fa58f9ea901View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-0029002001-17c8dc168ced23bda963View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0039000021-09f08574117952a801a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-979633e500b8f54122d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-979633e500b8f54122d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-979633e500b8f54122d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1020002029-f8168132555d7fbe63ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05am-2220001093-206cd456eeb18b7ac0cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hki-0310004192-cab040b6c57c96dbe77cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045196
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB101654
KNApSAcK IDNot Available
Chemspider ID74854323
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available