Showing Compound Card for TG(16:0/20:1(13Z)/18:0) (CDB001424)

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Record Information
Version1.0
Created at2020-03-30 18:25:47 UTC
Updated at2020-11-18 16:36:13 UTC
CannabisDB IDCDB001424
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTG(16:0/20:1(13Z)/18:0)
DescriptionTG(16:0/20:1(13Z)/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(16:0/20:1(13Z)/18:0) is made up of one hexadecanoyl(R1), one 13Z-eicosenoyl(R2), and one octadecanoyl(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-palmitoyl-2-paullinoyl-3-stearoyl-glycerol SMPDB
TG(16:0/20:1/18:0) SMPDB
TG(16:0/20:1n7/18:0) SMPDB
TG(16:0/20:1w7/18:0) SMPDB
TG(54:1) SMPDB
Tag(16:0/20:1(13Z)/18:0) SMPDB
Tag(16:0/20:1/18:0) SMPDB
Tag(16:0/20:1n7/18:0) SMPDB
Tag(16:0/20:1w7/18:0) SMPDB
Tag(54:1) SMPDB
Triacylglycerol(16:0/20:1(13Z)/18:0) SMPDB
Triacylglycerol(16:0/20:1/18:0) SMPDB
Triacylglycerol(16:0/20:1n7/18:0) SMPDB
Triacylglycerol(16:0/20:1w7/18:0) SMPDB
Triacylglycerol(54:1) SMPDB
Triacylglycerol SMPDB
TriglycerideSMPDB
TG(16:0/20:1(13Z)/18:0)SMPDB
(2S)-1-(Hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl (13Z)-icos-13-enoic acidGenerator
Chemical FormulaC57H108O6
Average Molecular Weight889.49
Monoisotopic Molecular Weight888.8146
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl (13Z)-icos-13-enoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl (13Z)-icos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,54H,4-18,20-21,23-53H2,1-3H3/b22-19-/t54-/m0/s1
InChI KeyJAGRGFUTBIEOHH-OKJRUFNXSA-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
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
logP10.72ALOGPS
logP21.23ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity270.01 m³·mol⁻¹ChemAxon
Polarizability120.36 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available