Showing metabocard for TG(22:2(13Z,16Z)/20:2n6/22:4(7Z,10Z,13Z,16Z)) (BMDB0108203)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:26:08 UTC
Update Date2020-04-22 20:12:42 UTC
BMDB IDBMDB0108203
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/20:2n6/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(22:2(13Z,16Z)/20:2n6/22:4(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(22:2(13Z,16Z)/20:2n6/22:4(7Z,10Z,13Z,16Z)) is made up of one 13Z,16Z-docosadienoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z,16Z-Docosadienoyl)-2-(11Z,14Z-eicosadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
1-Docosadienoyl-2-eicosadienoyl-3-adrenoyl-glycerolHMDB
TAG(22:2/20:2/22:4)HMDB
TAG(22:2/20:2n6/22:4)HMDB
TAG(22:2/20:2W6/22:4)HMDB
TAG(64:8)HMDB
TG(22:2/20:2/22:4)HMDB
TG(22:2/20:2n6/22:4)HMDB
TG(22:2/20:2W6/22:4)HMDB
TG(64:8)HMDB
Tracylglycerol(22:2/20:2/22:4)HMDB
Tracylglycerol(22:2/20:2n6/22:4)HMDB
Tracylglycerol(22:2/20:2W6/22:4)HMDB
Tracylglycerol(64:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:2n6/20:2n6/22:4n6)HMDB
TG(22:2W6/20:2W6/22:4W6)HMDB
Tag(22:2(13Z,16Z)/20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))HMDB
Tag(22:2n6/20:2n6/22:4n6)HMDB
Tag(22:2W6/20:2W6/22:4W6)HMDB
Triacylglycerol(22:2(13Z,16Z)/20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))HMDB
Triacylglycerol(22:2/20:2/22:4)HMDB
Triacylglycerol(22:2n6/20:2n6/22:4n6)HMDB
Triacylglycerol(22:2W6/20:2W6/22:4W6)HMDB
Triacylglycerol(64:8)HMDB
TG(22:2(13Z,16Z)/20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))HMDB
TG(22:2(13Z,16Z)/20:2n6/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC67H114O6
Average Molecular Weight1015.643
Monoisotopic Molecular Weight1014.861541391
IUPAC Name(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,33,36,41,44,64H,4-15,22-24,31-32,34-35,37-40,42-43,45-63H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,44-41-/t64-/m1/s1
InChI KeyGOSGUYFJZKGTJL-BNVFPYFLSA-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
logP10.82ALOGPS
logP23.14ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity323.84 m³·mol⁻¹ChemAxon
Polarizability133.07 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, Positivesplash10-001i-9000000000-fe4351a96d618d12b3a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-fe4351a96d618d12b3a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05q9-3000009400-d5460a373f2faa538f04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07br-2019000100-3379e0518fb6e8a324e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0019000000-4236d197959050cd8d25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053i-2039000000-beb7a7d0cd10086e2faaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-45a85ef718df4db13f6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-45a85ef718df4db13f6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05q9-3001009400-38b4fdc21650e4437c37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-802cf50b50a7093aea31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-802cf50b50a7093aea31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03t0-9009009900-a0b7f021b4124e5d2df3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03g0-3009003100-2856ecdaf6585fafafdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-0009001000-204b42af0ea9b8a3f832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ac9-2009000000-c217f4cfc60bbbefdf2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8112002219-e2f2dd481e3123b02d25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4291000012-c73676d17f07920bcc4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0193000010-bca30bc03c8d45e4b800View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-df9e15272532e3579bfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-df9e15272532e3579bfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-df9e15272532e3579bfcView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054512
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 Compound131765100
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available