Showing metabocard for TG(24:0/20:3n6/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0101636)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:56:18 UTC
Update Date2020-04-22 19:30:59 UTC
BMDB IDBMDB0101636
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/20:3n6/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(24:0/20:3n6/22:5(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(24:0/20:3n6/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one tetracosanoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-homo-g-linolenoyl-3-osbondoyl-glycerolHMDB
1-Tetracosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
TAG(24:0/20:3/22:5)HMDB
TAG(24:0/20:3n6/22:5)HMDB
TAG(24:0/20:3W6/22:5)HMDB
TAG(66:8)HMDB
TG(24:0/20:3/22:5)HMDB
TG(24:0/20:3n6/22:5)HMDB
TG(24:0/20:3W6/22:5)HMDB
TG(66:8)HMDB
Tracylglycerol(24:0/20:3/22:5)HMDB
Tracylglycerol(24:0/20:3n6/22:5)HMDB
Tracylglycerol(24:0/20:3W6/22:5)HMDB
Tracylglycerol(66:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Lignoceroyl-2-dihomo-gamma-linolenoyl-3-osbondoyl-glycerolHMDB
TG(24:0/20:3n6/22:5n6)HMDB
TG(24:0/20:3W6/22:5W6)HMDB
Tag(24:0/20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Tag(24:0/20:3n6/22:5n6)HMDB
Tag(24:0/20:3W6/22:5W6)HMDB
Triacylglycerol(24:0/20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Triacylglycerol(24:0/20:3/22:5)HMDB
Triacylglycerol(24:0/20:3n6/22:5n6)HMDB
Triacylglycerol(24:0/20:3W6/22:5W6)HMDB
Triacylglycerol(66:8)HMDB
TG(24:0/20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
TG(24:0/20:3n6/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC69H118O6
Average Molecular Weight1043.697
Monoisotopic Molecular Weight1042.89284152
IUPAC Name(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl tetracosanoate
Traditional Name(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C69H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-30,35,38,42-43,45-46,52,55,66H,4-16,19,22-25,28,31-34,36-37,39-41,44,47-51,53-54,56-65H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,38-35-,45-42-,46-43-,55-52-/t66-/m1/s1
InChI KeyNLCALWWCVJFSML-QLMBQKGASA-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
logP10.93ALOGPS
logP24.03ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity333.04 m³·mol⁻¹ChemAxon
Polarizability136.49 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, Positivesplash10-03di-9000000000-f3e9c9e3a13a1576c04fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-f3e9c9e3a13a1576c04fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03g3-3000004900-1fbb2a75724ebc951bf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07g4-1009000100-6dfc32e6a26426031212View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02vj-0009000000-6022a5c6981544800dacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar9-2029000000-1389747a893be3867aa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-0629a1a3a1d4e2eed594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-0629a1a3a1d4e2eed594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-0629a1a3a1d4e2eed594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-7f8673b644bdc008f2f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-7f8673b644bdc008f2f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0028-9009009900-5a99260ce0b0300a6bfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvl-4009301400-52f5b401a0ea3e5fd6faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0avi-0009100000-f0b5813e74ed84b2c943View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2009000000-a52a751cfb518ecd8d6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9011001205-3a33e8dbef33451bbb32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0609-9062000008-b08bff0f3da0985f069dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1297100251-783e6fe25024403b6a88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-143202a8ebacd99cc751View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-143202a8ebacd99cc751View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03g3-3001004900-0fe5c9832d77459ec9a5View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047453
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available