Showing metabocard for TG(20:2n6/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) (BMDB0107249)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:11:47 UTC
Update Date2020-04-22 20:06:39 UTC
BMDB IDBMDB0107249
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(20:2n6/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) 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(20:2n6/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) is made up of one 11Z,14Z-eicosadienoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
1-Eicosadienoyl-2-adrenoyl-3-adrenoyl-glycerolHMDB
TAG(20:2/22:4/22:4)HMDB
TAG(20:2n6/22:4/22:4)HMDB
TAG(20:2W6/22:4/22:4)HMDB
TAG(64:10)HMDB
TG(20:2/22:4/22:4)HMDB
TG(20:2n6/22:4/22:4)HMDB
TG(20:2W6/22:4/22:4)HMDB
TG(64:10)HMDB
Tracylglycerol(20:2/22:4/22:4)HMDB
Tracylglycerol(20:2n6/22:4/22:4)HMDB
Tracylglycerol(20:2W6/22:4/22:4)HMDB
Tracylglycerol(64:10)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/22:4n6/22:4n6)HMDB
TG(20:2W6/22:4W6/22:4W6)HMDB
Tag(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))HMDB
Tag(20:2n6/22:4n6/22:4n6)HMDB
Tag(20:2W6/22:4W6/22:4W6)HMDB
Triacylglycerol(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))HMDB
Triacylglycerol(20:2/22:4/22:4)HMDB
Triacylglycerol(20:2n6/22:4n6/22:4n6)HMDB
Triacylglycerol(20:2W6/22:4W6/22:4W6)HMDB
Triacylglycerol(64:10)HMDB
TG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))HMDB
TG(20:2n6/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC67H110O6
Average Molecular Weight1011.611
Monoisotopic Molecular Weight1010.830241262
IUPAC Name(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C67H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,33-34,36-37,42-43,45-46,64H,4-15,22-24,31-32,35,38-41,44,47-63H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,45-42-,46-43-/t64-/m0/s1
InChI KeyYZOHVXPGRHBDFA-ZINJWDDNSA-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
logP10.54ALOGPS
logP22.42ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity326.07 m³·mol⁻¹ChemAxon
Polarizability129.73 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, Positivesplash10-004i-9000000000-41344626b1dba3923cecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-41344626b1dba3923cecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h00-7000009900-f92dc01ce885017c34e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bu9-1039002000-add798e43b3c0d2ccd9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06sr-0029001000-adf6b51fc821f2e8e61dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06sr-2039000000-a4bc61086c9af8699b8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-30b8b8549a46984029b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-30b8b8549a46984029b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h00-7011009900-a3b0e7f6fc1f954beb10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9112004145-4a0fb99a402f1d72b1b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01dr-3114002059-746990cb7f91d39407e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-0319001044-39f1a0e206839c231700View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0adi-2009003100-f29d7c256d9e490ad2dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0009001000-b07336dc8fb53838b193View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ac1-1009000000-905e5e6e2113902aa413View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-335fc1d9603d4f3b9e6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-335fc1d9603d4f3b9e6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-335fc1d9603d4f3b9e6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-25d1effae4cbd0766177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-25d1effae4cbd0766177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bb0-9009009900-6242a42c0bd2ac6d7064View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053541
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 Compound131764184
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available