Showing Compound Card for CL(18:3(6Z,9Z,12Z)/20:1(11Z)/22:0/22:1(13Z)) (CDB004579)

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Record Information
Version1.0
Created at2020-03-30 22:07:40 UTC
Updated at2020-11-18 16:38:36 UTC
CannabisDB IDCDB004579
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameCL(18:3(6Z,9Z,12Z)/20:1(11Z)/22:0/22:1(13Z))
DescriptionThis compound is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC91H168O17P2
Average Molecular Weight1596.28
Monoisotopic Molecular Weight1595.1757
IUPAC Name[3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid
Traditional Name3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C91H168O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-46-43-41-38-34-30-26-22-18-14-10-6-2)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(81-101-88(93)75-71-67-63-59-55-51-47-36-32-28-24-20-16-12-8-4)107-90(95)77-73-69-65-61-57-53-49-44-39-35-31-27-23-19-15-11-7-3/h24,28,34-36,38-39,47,55,59,85-87,92H,5-23,25-27,29-33,37,40-46,48-54,56-58,60-84H2,1-4H3,(H,97,98)(H,99,100)/b28-24-,38-34-,39-35-,47-36-,59-55-/t85-,86+,87+/m0/s1
InChI KeyHWGXSCIJHBQKIG-HFFPRMRRSA-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
logP9.21ALOGPS
logP29.91ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area236.95 ŲChemAxon
Rotatable Bond Count91ChemAxon
Refractivity458.5 m³·mol⁻¹ChemAxon
Polarizability195.93 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