Showing metabocard for TG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z)) (BMDB0101152)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:15:46 UTC
Update Date2020-04-22 19:27:55 UTC
BMDB IDBMDB0101152
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z))
DescriptionTG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z)) 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(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z)) is made up of one docosanoyl(R1), one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R2), and one 13Z-docosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-docosahexaenoyl-3-erucoyl-glycerolHMDB
1-Docosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(13Z-docosenoyl)-glycerolHMDB
TAG(22:0/22:6/22:1)HMDB
TAG(66:7)HMDB
TG(22:0/22:6/22:1)HMDB
TG(66:7)HMDB
Tracylglycerol(22:0/22:6/22:1)HMDB
Tracylglycerol(66:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z))Lipid Annotator
Chemical FormulaC69H120O6
Average Molecular Weight1045.713
Monoisotopic Molecular Weight1044.908491584
IUPAC Name(2S)-1-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-1-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C69H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,30,36,39,45,48,54,57,66H,4-8,10-11,13-17,19-20,22-24,26,29,31-35,37-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b12-9-,21-18-,28-25-,30-27-,39-36-,48-45-,57-54-/t66-/m1/s1
InChI KeySSNDFMVKNXNRNH-REXIBAPBSA-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
logP10.97ALOGPS
logP24.39ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity331.92 m³·mol⁻¹ChemAxon
Polarizability138.45 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, Positivesplash10-03di-9000000000-2049eda465d4d9802b07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-2049eda465d4d9802b07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-2000000900-d32883fe28f243e246e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-007c-2009000200-43d5e093e13f51a057ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000100-2b944903fc49168f1301View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2019000000-5d95855aec7dc6693e6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-57821b22700d2578b32cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-57821b22700d2578b32cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-57821b22700d2578b32cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-5009001500-776f96601be692d93cf6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-0009000100-6eebe2547cfa757122e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ti-1009000000-1cd54f173413ea95f577View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9002000304-163cdec5f31e8935704bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-4016000319-7f0417a109a48957941eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0049000042-010cda90b150447e4026View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-effe130a4f575eb97d45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-effe130a4f575eb97d45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-2001000900-62ba19be5ca4e447fed6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-106e2ee21e2f35bbd871View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-106e2ee21e2f35bbd871View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0y4k-4004000900-9aff90063114ca20e02eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046964
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 Compound131757808
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available