Showing Compound Card for 6Z,9Z,12Z-Eicosatriene (CDB006084)

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Record Information
Version1.0
Created at2020-04-27 17:27:46 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006084
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name6Z,9Z,12Z-Eicosatriene
Description6Z,9Z,12Z-eicosatriene belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. Thus, 6Z,9Z,12Z-eicosatriene is considered to be a hydrocarbon lipid molecule. 6Z,9Z,12Z-eicosatriene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 6Z,9Z,12Z-eicosatriene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC20H36
Average Molecular Weight276.51
Monoisotopic Molecular Weight276.2817
IUPAC Name(6Z,9Z,12Z)-icosa-6,9,12-triene
Traditional Name(6Z,9Z,12Z)-icosa-6,9,12-triene
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C20H36/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h11,13,16-19H,3-10,12,14-15,20H2,1-2H3/b13-11-,18-16-,19-17-
InChI KeyJYLZAJNZMATBKX-DAWNVERKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkatrienes
Alternative Parents
Substituents
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • 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
logP8.1ALOGPS
logP8.27ChemAxon
logS-7.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity97.17 m³·mol⁻¹ChemAxon
Polarizability37.55 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 ID82984552
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56936136
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available