Showing metabocard for TG(20:1(11Z)/20:1(11Z)/O-18:0) (BMDB0104381)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:24:56 UTC
Update Date2020-04-22 19:48:21 UTC
BMDB IDBMDB0104381
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:1(11Z)/20:1(11Z)/O-18:0)
DescriptionTG(20:1(11Z)/20:1(11Z)/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(20:1(11Z)/20:1(11Z)/O-18:0) is made up of one 11Z-eicosenoyl(R1), one 11Z-eicosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-(11-eicosenoyl)-3-octadecanyl-glycerolHMDB
1-Eicosenoyl-2-eicosenoyl-3-stearyl-glycerolHMDB
TAG(20:1/20:1/18:0)HMDB
TAG(58:2)HMDB
TG(20:1/20:1/18:0)HMDB
TG(58:2)HMDB
Tracylglycerol(20:1/20:1/18:0)HMDB
Tracylglycerol(58:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:1(11Z)/20:1(11Z)/o-18:0)Lipid Annotator
(2R)-1-[(11Z)-Icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoic acidGenerator
Chemical FormulaC61H116O5
Average Molecular Weight929.594
Monoisotopic Molecular Weight928.882276835
IUPAC Name(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate
Traditional Name(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,59H,4-24,27,30-58H2,1-3H3/b28-25-,29-26-/t59-/m1/s1
InChI KeyQZSMPWVATGOHPH-IRFFKQRJSA-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
logP10.93ALOGPS
logP23.03ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity289.78 m³·mol⁻¹ChemAxon
Polarizability127.27 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, Negativesplash10-0ar3-0098007005-910f6a4e5500d571803aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aou-0069003000-a727774a026c1e65d695View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1079001000-8c6c766b86e5c2db1040View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0004005009-ec8207b96116565a5d39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0019003000-46c90aea144944c92c57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1029002000-e6059575e9e6ec466590View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02vl-0052009025-9fef6a06dc3a5e6aecb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0093005231-af6adc0da8c2bacf8e53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufu-0073003960-d486e2094fa34adf2ce3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-5021007039-37f5c17e3f3436a32419View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9230003141-494ed4147ab2755860caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-6669004200-0ecd07f758adfcfd9ba3View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050527
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 Compound131761269
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available