Showing metabocard for TG(22:2(13Z,16Z)/24:0/22:2(13Z,16Z)) (BMDB0108092)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:17:36 UTC
Update Date2020-04-22 20:11:59 UTC
BMDB IDBMDB0108092
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/24:0/22:2(13Z,16Z))
DescriptionTG(22:2(13Z,16Z)/24:0/22:2(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(22:2(13Z,16Z)/24:0/22:2(13Z,16Z)) is made up of one 13Z,16Z-docosadienoyl(R1), one tetracosanoyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(68:4)HMDB
TriacylglycerolHMDB
TG(22:2/24:0/22:2)HMDB
Tracylglycerol(68:4)HMDB
TriglycerideHMDB
1-Docosadienoyl-2-lignoceroyl-3-docosadienoyl-glycerolHMDB
TG(68:4)HMDB
Tracylglycerol(22:2/24:0/22:2)HMDB
1-(13Z,16Z-Docosadienoyl)-2-tetracosanoyl-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
TAG(22:2/24:0/22:2)HMDB
TG(22:2(13Z,16Z)/24:0/22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC71H130O6
Average Molecular Weight1079.7883
Monoisotopic Molecular Weight1078.986741892
IUPAC Name1,3-bis[(13Z,16Z)-docosa-13,16-dienoyloxy]propan-2-yl tetracosanoate
Traditional Name1,3-bis[(13Z,16Z)-docosa-13,16-dienoyloxy]propan-2-yl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(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)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17-18,20-21,26-27,29-30,68H,4-16,19,22-25,28,31-67H2,1-3H3/b20-17-,21-18-,29-26-,30-27-
InChI KeyRDCPYQBRCVRWJU-FTHRAJORSA-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
logP10.75ALOGPS
logP26.37ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity337.78 m³·mol⁻¹ChemAxon
Polarizability146.18 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-de625ff814881e0aaba7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-de625ff814881e0aaba7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fx-3000000900-493ce44b662fc8636a4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-e7d2925044a0cc421cc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-e7d2925044a0cc421cc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fx-3001000900-7665a6073aedd9f7d42aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-d7ea502e1bb139d041ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-d7ea502e1bb139d041ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900000000-d7ea502e1bb139d041ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-a291218954a0989b47eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-a291218954a0989b47eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0158-4004000900-15ab9f0b780580c61a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gyo-9203000405-5eda9c7eb9655ccfcf2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zml-4106000209-d3d13787ca7d8f4ab09fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi0-2309100121-22a38d258bf4966db7c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-6008200900-f236825b84b0056277b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-0009000100-b3421d4d48a2f48b4c9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0553-2009000000-97baa0cb69cda15edfacView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054401
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 Compound131764993
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available