Showing metabocard for TG(20:0/20:1(11Z)/20:1(11Z)) (BMDB0096861)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:18:59 UTC
Update Date2020-05-20 22:45:52 UTC
BMDB IDBMDB0096861
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/20:1(11Z)/20:1(11Z))
DescriptionTG(20:0/20:1(11Z)/20:1(11Z)) 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(20:0/20:1(11Z)/20:1(11Z)) is made up of one eicosanoyl(R1), one 11Z-eicosenoyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidonyl-2-eicosenoyl-3-eicosenoyl-glycerolHMDB
TAG(20:0/20:1/20:1)HMDB
TAG(20:0/20:1n9/20:1n9)HMDB
TAG(20:0/20:1W9/20:1W9)HMDB
TAG(60:2)HMDB
TG(20:0/20:1/20:1)HMDB
TG(20:0/20:1n9/20:1n9)HMDB
TG(20:0/20:1W9/20:1W9)HMDB
TG(60:2)HMDB
Tracylglycerol(20:0/20:1/20:1)HMDB
Tracylglycerol(20:0/20:1n9/20:1n9)HMDB
Tracylglycerol(20:0/20:1W9/20:1W9)HMDB
Tracylglycerol(60:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Eicosanoyl-2-(11-eicosenoyl)-3-(11-eicosenoyl)-glycerolHMDB
TG(20:0/20:1(11Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC63H118O6
Average Molecular Weight971.631
Monoisotopic Molecular Weight970.89284152
IUPAC Name(2S)-1-[(11Z)-icos-11-enoyloxy]-3-(icosanoyloxy)propan-2-yl (11Z)-icos-11-enoate
Traditional Name(2S)-1-[(11Z)-icos-11-enoyloxy]-3-(icosanoyloxy)propan-2-yl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(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-/m1/s1
InChI KeyQPNVLDQSHXVPMG-XBDORNQTSA-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
logP10.74ALOGPS
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
Polarizability131.74 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, Negativesplash10-07bf-0079007005-8a5d937bf327bfde99b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0049002000-e0595b0b4dd76a754f18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-1049000000-ab34ba1ce10bfacffe5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07vi-0009007007-5808345053ab0d1480c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-0009001000-1add1f85b1a2a3882283View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1009001000-034b5e5c77f73795639bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-75ae1f5c0bbf2894dd18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-75ae1f5c0bbf2894dd18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dor-0000009003-7c9ce7d659cc4eb865a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3212005039-07cdaa51d214e9c6871cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-9273005082-eacab03f8dd27b4fb3cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3289002100-aefe54bfb6f4348508a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-d380bb044056b4899470View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-d380bb044056b4899470View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dor-0010009003-179f0260d701c443d1e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-fdca0bbac93a5352138aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-fdca0bbac93a5352138aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02vi-0004009004-72f7cbcadc5af26fc68aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-61d1d031d678e537c2efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-61d1d031d678e537c2efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000009-61d1d031d678e537c2efView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005418
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023694
KNApSAcK IDNot Available
Chemspider ID7823990
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
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