Showing metabocard for TG(18:0/20:1(11Z)/20:1(11Z)) (BMDB0096852)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:18:10 UTC
Update Date2020-05-20 22:39:05 UTC
BMDB IDBMDB0096852
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/20:1(11Z)/20:1(11Z))
DescriptionTG(18:0/20:1(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(18:0/20:1(11Z)/20:1(11Z)) is made up of one octadecanoyl(R1), one 11Z-eicosenoyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Stearoyl-2-eicosenoyl-3-eicosenoyl-glycerolHMDB
TAG(18:0/20:1/20:1)HMDB
TAG(18:0/20:1n9/20:1n9)HMDB
TAG(18:0/20:1W9/20:1W9)HMDB
TAG(58:2)HMDB
TG(18:0/20:1/20:1)HMDB
TG(18:0/20:1n9/20:1n9)HMDB
TG(18:0/20:1W9/20:1W9)HMDB
TG(58:2)HMDB
Tracylglycerol(18:0/20:1/20:1)HMDB
Tracylglycerol(18:0/20:1n9/20:1n9)HMDB
Tracylglycerol(18:0/20:1W9/20:1W9)HMDB
Tracylglycerol(58:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Octadecanoyl-2-(11-eicosenoyl)-3-(11-eicosenoyl)-glycerolHMDB
TG(18:0/20:1(11Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC61H114O6
Average Molecular Weight943.577
Monoisotopic Molecular Weight942.861541391
IUPAC Name(2S)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (11Z)-icos-11-enoate
Traditional Name(2S)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,58H,4-24,27,30-57H2,1-3H3/b28-25-,29-26-/t58-/m0/s1
InChI KeyAFFQVAIMWFYJJS-WSWCACAZSA-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
logP22.65ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity289.53 m³·mol⁻¹ChemAxon
Polarizability127.62 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, Positivesplash10-03di-0000000009-d954b714282f59ca9c41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-d954b714282f59ca9c41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a63-0000009003-c57c8ffed153a978a3f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05nf-0093002001-f2787f8e7928faf9753dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05o3-0095001000-56070e0d589d4add3083View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2094000000-853217e9732bee777fe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-6e8e562873eab7395983View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-6e8e562873eab7395983View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a63-0010009003-2c4b8f757a34ca0323fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-2dc947d1b9f7d5eca576View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-2dc947d1b9f7d5eca576View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04ik-0004009004-932780beaec84ed7a060View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0536-0037007009-96609abcf470fcd6d617View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0019001000-b4bc77fa14648cfd3c95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5i-1039001000-a0aa256dc2bac5b6cc8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-c4c3ddf905ac5b4e9fdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-c4c3ddf905ac5b4e9fdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000009-c4c3ddf905ac5b4e9fdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000x-3230006039-0555bd62209840c60050View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9120002041-f336d7bab9a78ba75d81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-4489002000-c62fb8c8f41d522219e8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005407
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023685
KNApSAcK IDNot Available
Chemspider ID7823630
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9544680
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available