Showing metabocard for TG(24:0/18:2(9Z,12Z)/24:0) (BMDB0101548)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:48:55 UTC
Update Date2020-04-22 19:30:26 UTC
BMDB IDBMDB0101548
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/18:2(9Z,12Z)/24:0)
DescriptionTG(24:0/18:2(9Z,12Z)/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(24:0/18:2(9Z,12Z)/24:0) is made up of one tetracosanoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one tetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-linoleoyl-3-lignoceroyl-glycerolHMDB
1-Tetracosanoyl-2-(9Z,12Z-octadecadienoyl)-3-tetracosanoyl-glycerolHMDB
TAG(24:0/18:2/24:0)HMDB
TAG(66:2)HMDB
TG(24:0/18:2/24:0)HMDB
TG(66:2)HMDB
Tracylglycerol(24:0/18:2/24:0)HMDB
Tracylglycerol(66:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/18:2(9Z,12Z)/24:0)Lipid Annotator
2-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-(tetracosanoyloxy)propyl tetracosanoic acidGenerator
Chemical FormulaC69H130O6
Average Molecular Weight1055.793
Monoisotopic Molecular Weight1054.986741906
IUPAC Name2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetracosanoyloxy)propyl tetracosanoate
Traditional Name2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetracosanoyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-40-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,40,66H,4-17,19-20,22-26,28-39,41-65H2,1-3H3/b21-18-,40-27-
InChI KeyUODATYSWMOTXEG-IEMJZMISSA-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
logP10.68ALOGPS
logP26.2ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity326.34 m³·mol⁻¹ChemAxon
Polarizability145 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, Positivesplash10-00di-9000000000-04e7f3d9bc671d3265abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-04e7f3d9bc671d3265abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0579-7000009900-0bb6d3efdc01f3e186adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gdj-3039000300-2ce34a899bd0906f7c01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0019000100-5c3513661d13996cde2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3049100000-35f2f57e0d09504ad117View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9016105300-44882a7a4936950fcfefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0019302000-aa61f79d2e5680b83417View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2029100000-042a420f4f59a3d6e7d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-9d16cf717841b8eb8a8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-9d16cf717841b8eb8a8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03jo-9009009900-007a6033b6ba60eace11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-9011001101-1b3d44d06fd8fb923a21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mr-9474102110-f7e9d7bea8c0a5a9c6c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3296500100-2506a5b8493cb39e921eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-5f4c4a12cb3f0343900cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-5f4c4a12cb3f0343900cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-5f4c4a12cb3f0343900cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-79844766fb2a6c7d4a3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-79844766fb2a6c7d4a3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0579-7011009900-b752957614726bbb02cfView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047365
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 Compound131758208
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available