Showing metabocard for TG(22:1(13Z)/24:0/20:3n6) (BMDB0105330)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:46:21 UTC
Update Date2020-04-22 19:54:24 UTC
BMDB IDBMDB0105330
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/24:0/20:3n6)
DescriptionTG(22:1(13Z)/24:0/20:3n6) 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(22:1(13Z)/24:0/20:3n6) is made up of one 13Z-docosenoyl(R1), one tetracosanoyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-tetracosanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
1-Erucoyl-2-lignoceroyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(22:1/24:0/20:3)HMDB
TAG(22:1/24:0/20:3n6)HMDB
TAG(22:1/24:0/20:3W6)HMDB
TAG(66:4)HMDB
TG(22:1/24:0/20:3)HMDB
TG(22:1/24:0/20:3n6)HMDB
TG(22:1/24:0/20:3W6)HMDB
TG(66:4)HMDB
Tracylglycerol(22:1/24:0/20:3)HMDB
Tracylglycerol(22:1/24:0/20:3n6)HMDB
Tracylglycerol(22:1/24:0/20:3W6)HMDB
Tracylglycerol(66:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Erucoyl-2-lignoceroyl-3-dihomo-gamma-linolenoyl-glycerolHMDB
TG(22:1n9/24:0/20:3n6)HMDB
TG(22:1W9/24:0/20:3W6)HMDB
Tag(22:1(13Z)/24:0/20:3(8Z,11Z,14Z))HMDB
Tag(22:1n9/24:0/20:3n6)HMDB
Tag(22:1W9/24:0/20:3W6)HMDB
Triacylglycerol(22:1(13Z)/24:0/20:3(8Z,11Z,14Z))HMDB
Triacylglycerol(22:1/24:0/20:3)HMDB
Triacylglycerol(22:1n9/24:0/20:3n6)HMDB
Triacylglycerol(22:1W9/24:0/20:3W6)HMDB
Triacylglycerol(66:4)HMDB
TG(22:1(13Z)/24:0/20:3(8Z,11Z,14Z))HMDB
TG(22:1(13Z)/24:0/20:3n6)Lipid Annotator
Chemical FormulaC69H126O6
Average Molecular Weight1051.761
Monoisotopic Molecular Weight1050.955441777
IUPAC Name(2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl tetracosanoate
Traditional Name(2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-42-45-48-51-54-57-60-63-69(72)75-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29-30,40,43,66H,4-17,19-20,22-25,28,31-39,41-42,44-65H2,1-3H3/b21-18-,29-26-,30-27-,43-40-/t66-/m1/s1
InChI KeyJPCRQUGIPIMONJ-MGJGGFKJSA-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
logP10.8ALOGPS
logP25.48ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count64ChemAxon
Refractivity328.57 m³·mol⁻¹ChemAxon
Polarizability142.53 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, Positivesplash10-014i-9000000000-b664556cf854d394031bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-b664556cf854d394031bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ilt-3000004900-f26341a9c4b4967ac0edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05n1-1029001000-faac4e9e417f73442c6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0029000000-e043d833f46142b8b0d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n0-2029000000-a73f405075730a11b874View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4009202300-4de374634ef3d8da97eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0009000000-414fe89357e741a277caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1009000000-08a8b210770d518d9851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9204001201-b659baf8a17d276a9d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-8109000123-34e3e22182bd2c653bf2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-1429100030-b63f31b0eeac0f4f47c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-57aaf2f316f1a46108e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-57aaf2f316f1a46108e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-57aaf2f316f1a46108e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-8feb8ae86ac5c02fc50eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-8feb8ae86ac5c02fc50eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ilt-3001004900-03c5ec91c5e6d6da4df2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-3b37e621039d3bf4b932View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-3b37e621039d3bf4b932View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0en0-9009009900-599d1578fb9da765495eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051515
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 Compound131762238
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available