Showing metabocard for TG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/24:0) (BMDB0101836)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:13:13 UTC
Update Date2020-04-22 19:32:15 UTC
BMDB IDBMDB0101836
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/24:0)
DescriptionTG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/24:0) 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(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/24:0) is made up of one tetracosanoyl(R1), one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R2), and one tetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
TAG(70:5)HMDB
TriglycerideHMDB
Tracylglycerol(70:5)HMDB
TG(24:0/22:5/24:0)HMDB
1-Lignoceroyl-2-docosapentaenoyl-3-lignoceroyl-glycerolHMDB
Tracylglycerol(24:0/22:5/24:0)HMDB
TAG(24:0/22:5/24:0)HMDB
1-Tetracosanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-tetracosanoyl-glycerolHMDB
TG(70:5)HMDB
TG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/24:0)Lipid Annotator
Chemical FormulaC73H132O6
Average Molecular Weight1105.8256
Monoisotopic Molecular Weight1105.002391956
IUPAC Name2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(tetracosanoyloxy)propyl tetracosanoate
Traditional Name2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(tetracosanoyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C73H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-41-44-47-50-53-56-59-62-65-71(74)77-68-70(79-73(76)67-64-61-58-55-52-49-46-43-38-33-30-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-42-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,38,43,49,52,70H,4-8,10-11,13-17,19-20,22-26,28-29,31-37,39-42,44-48,50-51,53-69H2,1-3H3/b12-9-,21-18-,30-27-,43-38-,52-49-
InChI KeyFFICBAUQZTVSCR-NOWKOVMPSA-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
logP10.79ALOGPS
logP26.9ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count67ChemAxon
Refractivity348.1 m³·mol⁻¹ChemAxon
Polarizability149.3 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, Positivesplash10-00di-0900000000-fa20ef5537c0c347c257View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-fa20ef5537c0c347c257View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0579-0300000900-adab1538c3f529b63166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9804000303-ae2873e8e82e942a3b0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ki-5109000206-2266b62fc4de749b72beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-040r-1129000021-b26fe0e195dca3aed383View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0607100900-d4f20f1cd0ddbf90a722View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0009400200-f484b1951323755a69edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2009100000-cdc0a680a1ee51a3169bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-0f78ff3c30b2aabb7741View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-0f78ff3c30b2aabb7741View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-0f78ff3c30b2aabb7741View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-80e729e8384f98f2cdffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-80e729e8384f98f2cdffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0579-0301000900-d7fce767fd900775f37eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-b891e6aa0823b1599f14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-b891e6aa0823b1599f14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03jo-0404000900-aa9e18c3305369971f6aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047653
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 Compound131758495
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available