Showing Compound Card for TG(20:1(11Z)/18:1(9Z)/16:0) (CDB002431)

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Record Information
Version1.0
Created at2020-03-30 19:36:05 UTC
Updated at2020-11-18 16:37:24 UTC
CannabisDB IDCDB002431
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTG(20:1(11Z)/18:1(9Z)/16:0)
DescriptionTG(20:1(11Z)/18:1(9Z)/16:0) 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)/18:1(9Z)/16:0) is made up of one 11Z-eicosenoyl(R1), one 9Z-octadecenoyl(R2), and one hexadecanoyl(R3). This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(9Z-octadecenoyl)-3-(11Z-eicosenoyl)-sn-glycerolChEBI
1-Hexadecanoyl-2-[(9Z)-octadecenoyl]-3-[(11Z)-eicosenoyl]-sn-glycerolChEBI
1-Palmitoyl-2-oleoyl-3-eicosenoyl-glycerolChEBI
1-Palmitoyl-2-oleoyl-3-gondoyl-sn-glycerolChEBI
TAG(16:0/18:1/20:1)ChEBI
TAG(16:0/18:1n9/20:1n9)ChEBI
TAG(16:0/18:1W9/20:1W9)ChEBI
TAG(54:2)ChEBI
TG(16:0/18:1(9Z)/20:1(11Z))ChEBI
TG(16:0/18:1(9Z)/20:1(11Z))[iso6]ChEBI
TG(16:0/18:1/20:1)ChEBI
TG(16:0/18:1/20:1)[iso6]ChEBI
TG(16:0/18:1n9/20:1n9)ChEBI
TG(16:0/18:1W9/20:1W9)ChEBI
TG(54:2)ChEBI
Triacylglycerol(16:0/18:1/20:1)ChEBI
Triacylglycerol(16:0/18:1n9/20:1n9)ChEBI
Triacylglycerol(16:0/18:1W9/20:1W9)ChEBI
Triacylglycerol(54:2)ChEBI
1-eicosenoyl-2-oleoyl-3-palmitoyl-glycerol SMPDB
TG(20:1/18:1/16:0) SMPDB
TG(20:1n9/18:1n9/16:0) SMPDB
TG(20:1w9/18:1w9/16:0) SMPDB
TG(54:2) SMPDB, ChEBI
Tag(20:1(11Z)/18:1(9Z)/16:0) SMPDB
Tag(20:1/18:1/16:0) SMPDB
Tag(20:1n9/18:1n9/16:0) SMPDB
Tag(20:1w9/18:1w9/16:0) SMPDB
Tag(54:2) SMPDB, ChEBI
Triacylglycerol(20:1(11Z)/18:1(9Z)/16:0) SMPDB
Triacylglycerol(20:1/18:1/16:0) SMPDB
Triacylglycerol(20:1n9/18:1n9/16:0) SMPDB
Triacylglycerol(20:1w9/18:1w9/16:0) SMPDB
Triacylglycerol(54:2) SMPDB, ChEBI
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(20:1(11Z)/18:1(9Z)/16:0)SMPDB
Tracylglycerol(16:0/18:1/20:1)HMDB
Tracylglycerol(16:0/18:1n9/20:1n9)HMDB
Tracylglycerol(16:0/18:1W9/20:1W9)HMDB
Tracylglycerol(54:2)HMDB
Chemical FormulaC57H106O6
Average Molecular Weight887.45
Monoisotopic Molecular Weight886.7989
IUPAC Name(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate
Traditional Name(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h25-27,29,54H,4-24,28,30-53H2,1-3H3/b27-25-,29-26-/t54-/m1/s1
InChI KeyFPUBLSPUCGHELU-AWEKCPRFSA-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
Not Available
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
logP20.87ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity271.13 m³·mol⁻¹ChemAxon
Polarizability118.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 Compound9544199
PDB IDNot Available
ChEBI ID89778
References
General ReferencesNot Available