Showing metabocard for TG(24:0/18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0101564)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:50:17 UTC
Update Date2020-04-22 19:30:32 UTC
BMDB IDBMDB0101564
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(24:0/18:2(9Z,12Z)/22:5(4Z,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(24:0/18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one tetracosanoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
TG(24:0/18:2/22:5)HMDB
1-Lignoceroyl-2-linoleoyl-3-osbondoyl-glycerolHMDB
TG(64:7)HMDB
TriglycerideHMDB
TAG(24:0/18:2/22:5)HMDB
TAG(64:7)HMDB
Tracylglycerol(24:0/18:2/22:5)HMDB
1-Tetracosanoyl-2-(9Z,12Z-octadecadienoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
Tracylglycerol(64:7)HMDB
TG(24:0/18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC68H118O6
Average Molecular Weight1031.6609
Monoisotopic Molecular Weight1030.892841508
IUPAC Name3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl tetracosanoate
Traditional Name3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
InChI Identifier
InChI=1S/C68H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-43-46-49-52-55-58-61-67(70)73-64-65(74-68(71)62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29-30,35,37,39,42,45,51,54,65H,4-16,18-19,22-23,25,27-28,31-34,36,38,40-41,43-44,46-50,52-53,55-64H2,1-3H3/b20-17-,24-21-,29-26-,37-35-,39-30-,45-42-,54-51-
InChI KeyYLBGMKUZWCVMOY-WXUYRIMISA-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
logP23.95ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity327.32 m³·mol⁻¹ChemAxon
Polarizability136.22 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, Positivesplash10-0002-9000000000-ef582724429b40a12944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-ef582724429b40a12944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xs9-3000004900-dfa3c44bd4d4e36d03eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9200000212-56b074e87488d1326e12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvi-9163001038-7eb27eb10e72b34c4569View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07dy-1012000139-b4b2b9cc0cf12094fe6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-4451e5f1f8c138da651eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-4451e5f1f8c138da651eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002u-4009000400-a5f06ccbadec2b5f5a9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-1c971d17c23d9cccfae9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-1c971d17c23d9cccfae9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xs0-3001004900-2e0d6d30b56cf1d1c028View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7019104300-417f44b32bbdf2570b4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-1009000000-19a22973b2e972958703View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-3039000001-dd2b7bc2c865abed04a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-e1f7e89184808e93a9bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-e1f7e89184808e93a9bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-e1f7e89184808e93a9bcView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047381
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 Compound131758224
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available