Showing Compound Card for TG(22:1(13Z)/18:1(11Z)/18:1(9Z)) (CDB002876)

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Record Information
Version1.0
Created at2020-03-30 20:06:51 UTC
Updated at2020-11-18 16:37:54 UTC
CannabisDB IDCDB002876
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTG(22:1(13Z)/18:1(11Z)/18:1(9Z))
DescriptionThis compound is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-erucoyl-2-vaccenoyl-3-oleoyl-glycerol SMPDB
TG(22:1/18:1/18:1) SMPDB
TG(22:1n9/18:1n7/18:1n9) SMPDB
TG(22:1w9/18:1w7/18:1w9) SMPDB
TG(58:3) SMPDB
Tag(22:1(13Z)/18:1(11Z)/18:1(9Z)) SMPDB
Tag(22:1/18:1/18:1) SMPDB
Tag(22:1n9/18:1n7/18:1n9) SMPDB
Tag(22:1w9/18:1w7/18:1w9) SMPDB
Tag(58:3) SMPDB
Triacylglycerol(22:1(13Z)/18:1(11Z)/18:1(9Z)) SMPDB
Triacylglycerol(22:1/18:1/18:1) SMPDB
Triacylglycerol(22:1n9/18:1n7/18:1n9) SMPDB
Triacylglycerol(22:1w9/18:1w7/18:1w9) SMPDB
Triacylglycerol(58:3) SMPDB
Triacylglycerol SMPDB
TriglycerideSMPDB
TG(22:1(13Z)/18:1(11Z)/18:1(9Z))SMPDB
(2S)-2-[(11Z)-Octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoic acidGenerator
Chemical FormulaC61H112O6
Average Molecular Weight941.56
Monoisotopic Molecular Weight940.8459
IUPAC Name(2S)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate
Traditional Name(2S)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h21,24-26,28,32,58H,4-20,22-23,27,29-31,33-57H2,1-3H3/b24-21-,28-25-,32-26-/t58-/m1/s1
InChI KeyPDJWMOMYSOZUKA-XPECDLNSSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP10.8ALOGPS
logP22.28ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity290.65 m³·mol⁻¹ChemAxon
Polarizability125.46 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