Showing metabocard for TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:4(6Z,9Z,12Z,15Z)) (BMDB0107723)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:48:44 UTC
Update Date2020-04-22 20:09:38 UTC
BMDB IDBMDB0107723
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:4(5Z,8Z,11Z,14Z)/14:0/18:4(6Z,9Z,12Z,15Z))
DescriptionTG(20:4(5Z,8Z,11Z,14Z)/14:0/18:4(6Z,9Z,12Z,15Z)) 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(20:4(5Z,8Z,11Z,14Z)/14:0/18:4(6Z,9Z,12Z,15Z)) is made up of one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R1), one tetradecanoyl(R2), and one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-tetradecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerolHMDB
1-Arachidonoyl-2-myristoyl-3-stearidonoyl-glycerolHMDB
TAG(20:4/14:0/18:4)HMDB
TAG(52:8)HMDB
TG(20:4/14:0/18:4)HMDB
TG(52:8)HMDB
Tracylglycerol(20:4/14:0/18:4)HMDB
Tracylglycerol(52:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:4(6Z,9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC55H90O6
Average Molecular Weight847.319
Monoisotopic Molecular Weight846.673740618
IUPAC Name(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H90O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-26,28-29,31,33,35-36,39,52H,4-7,9-10,12-15,18,21-23,27,30,32,34,37-38,40-51H2,1-3H3/b11-8-,19-16-,20-17-,26-24-,28-25-,31-29-,35-33-,39-36-/t52-/m1/s1
InChI KeyWBTQAQSZCCHSNK-RRQZYNRVSA-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
logP10.18ALOGPS
logP17.81ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity268.63 m³·mol⁻¹ChemAxon
Polarizability106.93 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, Positivesplash10-03di-0000000090-eda18c55d33cd9c5aec3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-eda18c55d33cd9c5aec3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i7-0000094030-7bd68543fd34acb8fcc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kdr-0092001010-f800ec1916bec6cdee01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kdi-0093000000-f8a3e85a0eb7fe09f973View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-2092000000-be47b4131e8ccb54c518View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0141032490-3182600c169d071879c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4060000920-48719ba4bf3db77520f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0392001400-ec82e5511b999c8319a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-574b43dd7189126abebcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-574b43dd7189126abebcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-574b43dd7189126abebcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0093041030-be0ce0d0fcbe52d6729fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ldj-0089000000-c81fe596a64a735f31feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-1000-3089000000-f9d57e7384f03df6fac2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-77411503da3948895052View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-77411503da3948895052View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0y90-0009099090-aa99149228c7ac0c66dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-dcc20de7f6c5a1ce714eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-dcc20de7f6c5a1ce714eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i7-0020094030-a628573cf2ac66c8fdf6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054017
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 Compound131764642
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available