Showing metabocard for TG(24:0/24:0/22:4(7Z,10Z,13Z,16Z)) (BMDB0101347)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:32:07 UTC
Update Date2020-04-22 19:29:09 UTC
BMDB IDBMDB0101347
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/24:0/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(24:0/24:0/22:4(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(24:0/24:0/22:4(7Z,10Z,13Z,16Z)) is made up of one tetracosanoyl(R1), one tetracosanoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-lignoceroyl-3-adrenoyl-glycerolHMDB
1-Tetracosanoyl-2-tetracosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
TAG(24:0/24:0/22:4)HMDB
TAG(70:4)HMDB
TG(24:0/24:0/22:4)HMDB
TG(70:4)HMDB
Tracylglycerol(24:0/24:0/22:4)HMDB
Tracylglycerol(70:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/24:0/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC73H134O6
Average Molecular Weight1107.869
Monoisotopic Molecular Weight1107.018042035
IUPAC Name(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(tetracosanoyloxy)propan-2-yl tetracosanoate
Traditional Name(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(tetracosanoyloxy)propan-2-yl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,38,41,47,50,70H,4-17,19-20,22-26,28-29,31-37,39-40,42-46,48-49,51-69H2,1-3H3/b21-18-,30-27-,41-38-,50-47-/t70-/m1/s1
InChI KeyQFGXSEAYTPBSGF-WNJGMTOCSA-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
logP10.77ALOGPS
logP27.26ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count68ChemAxon
Refractivity346.98 m³·mol⁻¹ChemAxon
Polarizability150.99 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, Positivesplash10-004i-0900000000-ab3c327f57a59fac59c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-ab3c327f57a59fac59c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0570-0300000900-dd68badabc90cbf76d07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07wa-0109000200-753841449a896050d85fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02u1-0009000100-ccab1b95657def5cf6e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-2009000000-b9115a48c12166fc20f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6903000602-528c862be8acf3300abeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-7209000216-1471212fee9ca8c44de5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1109100110-d09a256af18447ac1232View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0608400900-9b4c7344a8a63cd430aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mp-0009100100-10d9f00edded3c19d6c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apl-1009100000-42a5e64ab7eef70d0d2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-fdcfee4b43d1d493b5faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-fdcfee4b43d1d493b5faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-fdcfee4b43d1d493b5faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-dffc990604829e631b71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-dffc990604829e631b71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0570-0301000900-4e4cb7b06c4f2caa5354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-bd7ab49e1f9f9446cc59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-bd7ab49e1f9f9446cc59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e6-0909000900-734d59ef9ccfb56f27ddView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047164
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 Compound131758007
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available