Showing metabocard for TG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) (BMDB0106160)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:50:39 UTC
Update Date2020-04-22 19:59:44 UTC
BMDB IDBMDB0106160
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))
DescriptionTG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) 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(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) is made up of one 15Z-tetracosenoyl(R1), one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R2), and one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(15Z-Tetracosanoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerolHMDB
1-Nervonoyl-2-docosahexaenoyl-3-eicsoatetraenoyl-glycerolHMDB
TAG(24:1/22:6/20:4)HMDB
TAG(66:11)HMDB
TG(24:1/22:6/20:4)HMDB
TG(66:11)HMDB
Tracylglycerol(24:1/22:6/20:4)HMDB
Tracylglycerol(66:11)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))Lipid Annotator
Chemical FormulaC69H112O6
Average Molecular Weight1037.649
Monoisotopic Molecular Weight1036.845891326
IUPAC Name(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)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/C69H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-30,35,39-40,43,45,48,54,57,66H,4-7,10,13-16,19,22-24,31-34,36-38,41-42,44,46-47,49-53,55-56,58-65H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-35-,43-40-,48-45-,57-54-/t66-/m1/s1
InChI KeyIXMIFDLIONLLPJ-NUBXUTAQSA-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
logP10.53ALOGPS
logP22.95ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity336.39 m³·mol⁻¹ChemAxon
Polarizability132.81 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, Positivesplash10-0udi-9000000000-d1f0b55c6728c84aa97eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-d1f0b55c6728c84aa97eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ajr-3000004900-832306bd06bb8b57808fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fts-1029000100-2b1264f889b32f3b8f07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uy1-0029000000-8564e91c5b527b03288eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pxr-2029000000-db64bb9cab251c6cde02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-338c47e3546227c00388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-338c47e3546227c00388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fu-9009009900-68cca9f66e763c62ea16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-49af23f439ee9fb8d396View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-49af23f439ee9fb8d396View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ajr-3001004900-30bf40948efe2fca7884View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05p9-4009201400-1f8427d1d80feb306f1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ldj-0009300000-10160e4fcee2c515391cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2019100000-6fe69f2c4952d393be81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-4008526e695ed12c9ea0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-4008526e695ed12c9ea0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-4008526e695ed12c9ea0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9001001308-370e22e9b4ec7d6ee3ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3113000009-069d07b63628717a7c5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j4j-0297002162-942f44140f881a7daaacView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052376
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 Compound131763067
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available