Showing metabocard for TG(20:0/20:1(11Z)/20:1(11Z))[iso3] (BMDB0005418)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:16:51 UTC
Update Date2020-04-22 15:15:48 UTC
BMDB IDBMDB0005418
Secondary Accession Numbers
  • BMDB05418
Metabolite Identification
Common NameTG(20:0/20:1(11Z)/20:1(11Z))[iso3]
DescriptionTG(20:1(11Z)/20:1(11Z)/20:0) 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)/20:0) is made up of one 11Z-eicosenoyl(R1), one 11Z-eicosenoyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-eicosenoyl-2-eicosenoyl-3-arachidoyl-glycerol SMPDB
TG(20:1/20:1/20:0) SMPDB
TG(20:1n9/20:1n9/20:0) SMPDB
TG(20:1w9/20:1w9/20:0) SMPDB
TG(60:2) SMPDB
Tag(20:1(11Z)/20:1(11Z)/20:0) SMPDB
Tag(20:1/20:1/20:0) SMPDB
Tag(20:1n9/20:1n9/20:0) SMPDB
Tag(20:1w9/20:1w9/20:0) SMPDB
Tag(60:2) SMPDB
Triacylglycerol(20:1(11Z)/20:1(11Z)/20:0) SMPDB
Triacylglycerol(20:1/20:1/20:0) SMPDB
Triacylglycerol(20:1n9/20:1n9/20:0) SMPDB
Triacylglycerol(20:1w9/20:1w9/20:0) SMPDB
Triacylglycerol(60:2) SMPDB
Triacylglycerol SMPDB
TriglycerideSMPDB
TG(20:1(11Z)/20:1(11Z)/20:0)SMPDB
Chemical FormulaC63H118O6
Average Molecular Weight971.6074
Monoisotopic Molecular Weight970.892841508
IUPAC Name(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(icosanoyloxy)propan-2-yl (11Z)-icos-11-enoate
Traditional Name(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(icosanoyloxy)propan-2-yl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,60H,4-24,26,29,31-59H2,1-3H3/b28-25-,30-27-/t60-/m0/s1
InChI KeyQPNVLDQSHXVPMG-JMYPUKFOSA-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.74ALOGPS
logP23.54ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity298.74 m³·mol⁻¹ChemAxon
Polarizability130.92 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, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
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 Compound9545040
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available