Showing metabocard for TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/O-18:0) (BMDB0107881)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:00:44 UTC
Update Date2020-04-22 20:10:39 UTC
BMDB IDBMDB0107881
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/O-18:0)
DescriptionTG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/O-18:0) 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)/18:2(9Z,12Z)/O-18:0) is made up of one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-(9Z,12Z-octadecadienoyl)-3-octadecanyl-glycerolHMDB
1-Arachidonoyl-2-linoleoyl-3-stearyl-glycerolHMDB
TAG(20:4/18:2/18:0)HMDB
TAG(56:6)HMDB
TG(20:4/18:2/18:0)HMDB
TG(56:6)HMDB
Tracylglycerol(20:4/18:2/18:0)HMDB
Tracylglycerol(56:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/o-18:0)Lipid Annotator
(2R)-2-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propyl (5Z,8Z,14Z)-icosa-5,8,11,14-tetraenoic acidGenerator
Chemical FormulaC59H104O5
Average Molecular Weight893.476
Monoisotopic Molecular Weight892.788376449
IUPAC Name(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C59H104O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h16,18-19,21,25,27-28,31-32,34,40,43,57H,4-15,17,20,22-24,26,29-30,33,35-39,41-42,44-56H2,1-3H3/b19-16-,21-18-,28-25-,31-27-,34-32-,43-40-/t57-/m1/s1
InChI KeyULVFKQKRQWMLLR-ODDDRUFLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP11.07ALOGPS
logP20.69ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity285.04 m³·mol⁻¹ChemAxon
Polarizability117.8 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, Positivesplash10-03du-0091024050-89c1f53ddf0dc0db420aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0092002110-5db2948b8bd43704ea16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f72-0091001420-a379cd1899ce5230f6a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w4u-0094003020-f022d2cb322bdea753b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0098011000-c0eefe4a4286e8dd5a15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ug0-2094000000-f5fced31b1ba27a6214dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2110013390-76f135281584ea5694c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-9260002570-e240bf36a04f5c79ab9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0192001200-67b31139be21d1d9dca6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002o-0059074080-19cf239fc95c0f0af25cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0019011000-5306a7fa87923cb059adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-5097001000-c4e73a87481d2f229063View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054187
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 Compound131764795
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available