Showing metabocard for TG(20:2n6/22:1(13Z)/O-18:0) (BMDB0107153)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:04:27 UTC
Update Date2020-04-22 20:06:02 UTC
BMDB IDBMDB0107153
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/22:1(13Z)/O-18:0)
DescriptionTG(20:2n6/22:1(13Z)/O-18:0) 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(20:2n6/22:1(13Z)/O-18:0) is made up of one 11Z,14Z-eicosadienoyl(R1), one 13Z-docosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(13Z-docosenoyl)-3-octadecanyl-glycerolHMDB
1-Eicosadienoyl-2-erucoyl-3-stearyl-glycerolHMDB
TAG(20:2/22:1/18:0)HMDB
TAG(20:2n6/22:1/18:0)HMDB
TAG(20:2W6/22:1/18:0)HMDB
TAG(60:3)HMDB
TG(20:2/22:1/18:0)HMDB
TG(20:2n6/22:1/18:0)HMDB
TG(20:2W6/22:1/18:0)HMDB
TG(60:3)HMDB
Tracylglycerol(20:2/22:1/18:0)HMDB
Tracylglycerol(20:2n6/22:1/18:0)HMDB
Tracylglycerol(20:2W6/22:1/18:0)HMDB
Tracylglycerol(60:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/22:1(13Z)/o-18:0)Lipid Annotator
(2R)-1-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoic acidGenerator
Chemical FormulaC63H118O5
Average Molecular Weight955.632
Monoisotopic Molecular Weight954.8979269
IUPAC Name(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoate
Traditional Name(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H118O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,61H,4-16,18-19,21-24,27,30-60H2,1-3H3/b20-17-,28-25-,29-26-/t61-/m1/s1
InChI KeyUWHCZBAFYYHHRB-XKFLIONZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP10.95ALOGPS
logP23.55ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity300.1 m³·mol⁻¹ChemAxon
Polarizability130.22 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, Positivesplash10-05tu-0068009016-5b89e695780c9ccde93bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ukc-0096003031-e3f4b86d41226f618d50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufu-0094000340-e906afdd6fcedc2f0471View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05n0-0059003003-e9a2a3d744e6f367f932View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0069002000-29e938afccc07b2225a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-2059000000-b0934296d61d92f833e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3005007069-dfafcc2145afb869469eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9113002081-c33ad9a23a10a2117fb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2319001010-61e83333ec7722206452View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009006008-fca1cd98d1664612f4dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0019002000-4bc3c195876982bd1415View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1009000000-6844ccca7fe5a5234cefView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053445
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 Compound131764091
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available