Showing metabocard for TG(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0109499)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 13:09:51 UTC
Update Date2020-04-22 20:20:53 UTC
BMDB IDBMDB0109499
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R1), one 15Z-tetracosenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-(15Z-tetracosanoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
1-Docosapentaenoyl-2-nervonoyl-3-docosahexaenoyl-glycerolHMDB
TAG(22:5/24:1/22:6)HMDB
TAG(68:12)HMDB
TG(22:5/24:1/22:6)HMDB
TG(68:12)HMDB
Tracylglycerol(22:5/24:1/22:6)HMDB
Tracylglycerol(68:12)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC71H114O6
Average Molecular Weight1063.687
Monoisotopic Molecular Weight1062.861541391
IUPAC Name(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,25-30,36-37,39-40,45-46,48-49,54,57,68H,4-7,10,13-16,19,22-24,31-35,38,41-44,47,50-53,55-56,58-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-,57-54-/t68-/m1/s1
InChI KeyVZQSKZOFECMLQG-VMHNNXCWSA-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
logP10.43ALOGPS
logP23.47ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity346.71 m³·mol⁻¹ChemAxon
Polarizability135.2 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, Positivesplash10-001i-9000000000-357fbba39d7651f5d913View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-357fbba39d7651f5d913View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qj-3000004900-176485ec6d405ec7dd43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-2009001100-c55b4bdc8e90c5ba7710View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0009000000-4ba1a62ad2bfd8c1a6b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1009000000-73b70ee32e3f517a922dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-4684e80aa4290b2666abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-4684e80aa4290b2666abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qk-3002004900-8c7e3d4cce58cc0c8281View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06ur-3009501800-aaa901566baf3bf5f6f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0009000100-e3b68b67a811c446bf4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-1009000100-25edc5661cd821cb7a6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-3968531fdf68a680226bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-3968531fdf68a680226bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-3968531fdf68a680226bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-9007003301-63444055ababdfba149bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-6009000008-3c12cbbc179ad773bdeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f92-0019000004-ccb02db3d4cc39501641View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-30307c60b117f57fecbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-30307c60b117f57fecbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fri-4004000900-4bb5d088e5d398315cecView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055847
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 Compound131766351
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available