Showing metabocard for TG(24:0/22:0/22:5(7Z,10Z,13Z,16Z,19Z)) (BMDB0101329)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:30:34 UTC
Update Date2020-04-22 19:29:02 UTC
BMDB IDBMDB0101329
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/22:0/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionTG(24:0/22:0/22:5(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(24:0/22:0/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one tetracosanoyl(R1), one docosanoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-behenoyl-3-docosapentaenoyl-glycerolHMDB
1-Tetracosanoyl-2-docosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerolHMDB
TAG(24:0/22:0/22:5)HMDB
TAG(68:5)HMDB
TG(24:0/22:0/22:5)HMDB
TG(68:5)HMDB
Tracylglycerol(24:0/22:0/22:5)HMDB
Tracylglycerol(68:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/22:0/22:5(7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC71H128O6
Average Molecular Weight1077.799
Monoisotopic Molecular Weight1076.971091842
IUPAC Name(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(docosanoyloxy)propyl tetracosanoate
Traditional Name(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(docosanoyloxy)propyl 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/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)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/h8,11,17,20,26,29,36,39,45,48,68H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-44,46-47,49-67H2,1-3H3/b11-8-,20-17-,29-26-,39-36-,48-45-/t68-/m1/s1
InChI KeyNRVHQMUGSKIXNN-FWOLCAKYSA-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
logP10.83ALOGPS
logP26.01ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count65ChemAxon
Refractivity338.89 m³·mol⁻¹ChemAxon
Polarizability145.44 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-b8329c752ecd5ef1779aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-b8329c752ecd5ef1779aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054t-2000000900-e458f084a9b1ef26e879View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02ds-1009000100-b8a0532eeac5e4faae57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-0009000000-2798d2f5ba6b1eb0594cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00vr-2019000000-b08387eac62e222925cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-dc8245f8cdcb1d1ec76bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-dc8245f8cdcb1d1ec76bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fo-4004000900-3e89e3400c9c97f90eddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-1a1a333f9cb8cd1d94e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-1a1a333f9cb8cd1d94e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054t-2001000900-399a19a52f51fbc98511View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-9005000302-b8a20e33e780b1225325View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4109000103-814cef2a898ce6ad82efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0219000110-e7d2bf8eab60df6d7f15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-4f8ba55ac34af3ece627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-4f8ba55ac34af3ece627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-4f8ba55ac34af3ece627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4009100500-6984b3acfa62e4b34921View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009100100-665f73277fd69ba94791View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0009000000-a4a420d442abd6ebe2a0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047146
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 Compound131757990
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available