Record Information
Version1.0
Creation Date2020-03-26 13:16:16 UTC
Update Date2020-04-22 20:21:26 UTC
BMDB IDBMDB0109583
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/O-18:0)
DescriptionTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/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(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/O-18:0) is made up of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one octadecyl(R3).
Structure
Thumb
Synonyms
ValueSource
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-octadecanyl-glycerolHMDB
1-Docosahexaenoyl-2-eicosapentaenoyl-3-stearyl-glycerolHMDB
TAG(22:6/20:5/18:0)HMDB
TAG(60:11)HMDB
TG(22:6/20:5/18:0)HMDB
TG(60:11)HMDB
Tracylglycerol(22:6/20:5/18:0)HMDB
Tracylglycerol(60:11)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/o-18:0)Lipid Annotator
(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC63H102O5
Average Molecular Weight939.504
Monoisotopic Molecular Weight938.772726384
IUPAC Name(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C63H102O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,32,34,36,38-39,41,45,47-48,50,61H,4-6,9,12-15,18,21-24,27,30-31,33,35,37,40,42-44,46,49,51-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,39-36-,41-38-,48-45-,50-47-/t61-/m1/s1
InChI KeyUQAQHCSDUNHUKS-TZZXVMCZSA-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
logP10.53ALOGPS
logP20.66ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity309.03 m³·mol⁻¹ChemAxon
Polarizability119.56 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, Negativesplash10-0kdr-0029003002-ef1218e5545ba7ac5b10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0039002000-5036ecea5081389fb67fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ke9-2069000000-b41fabde71f625de55a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-0077009015-a77e585a461445589be7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0095003120-30e3f29b260f86bca783View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0093000260-bb12776198a75c1a869eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0550-0019006003-6f350bc307f558313638View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0699-0019004000-47746289d69b86fce4c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-4159001000-c5fe13265c4f93fa237dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6111006098-c46dd9b2be2f38e3a230View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0j5j-3033001091-8458b688c6035499d201View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ks-1291001080-f0475c17797028c57a9aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055946
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 Compound131766433
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available