Showing Compound Card for (all-Z)-8,11,14-Heptadecatrienal (CDB005327)

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Record Information
Version1.0
Created at2020-04-17 19:32:05 UTC
Updated at2020-12-07 19:11:57 UTC
CannabisDB IDCDB005327
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name(all-Z)-8,11,14-Heptadecatrienal
Description(all-Z)-8,11,14-Heptadecatrienal, also known as chokegard, belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms (all-Z)-8,11,14-Heptadecatrienal is an extremely weak basic (essentially neutral) compound (based on its pKa). (all-Z)-8,11,14-Heptadecatrienal is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(8Z,11Z,14Z)-8,11,14-HeptadecatrienalHMDB
ChokegardHMDB
HeptadecatrienalHMDB
Chemical FormulaC17H28O
Average Molecular Weight248.4
Monoisotopic Molecular Weight248.214
IUPAC Name(8E,11Z,14E)-heptadeca-8,11,14-trienal
Traditional Name(8E,11Z,14E)-heptadeca-8,11,14-trienal
CAS Registry Number56797-44-5
SMILES
CC\C=C\C\C=C/C\C=C\CCCCCCC=O
InChI Identifier
InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3+,7-6-,10-9+
InChI KeyNIPNNUONNZABRE-BXPSWRNBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

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
logP6.28ALOGPS
logP5.46ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity84.11 m³·mol⁻¹ChemAxon
Polarizability31.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(all-Z)-8,11,14-Heptadecatrienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-6920000000-36ce012984b6daed2da7Spectrum
Predicted GC-MS(all-Z)-8,11,14-Heptadecatrienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1190000000-5f53b70f20471ae3bef42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ls-7960000000-7a54c1e65d6bba7af7af2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ku-7910000000-84cb2d2cf1eb306271722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-0a5400985042292ea0ea2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1090000000-3f941a3f7019b5bf9f6e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9110000000-9c7bc9eca9d40a9d59912017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-1cd5462e3d6d0188b8952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-072769f5b205ab219ec42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tf-9800000000-5d2230a979d112ab0f552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-8950000000-4648f71d5dcbc56f90f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apm-9300000000-29bb2221542b00f745972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0563-9200000000-0948b5a704ecc0af5c812021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0041333
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021256
KNApSAcK IDNot Available
Chemspider ID30777560
KEGG Compound IDC16343
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753109
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available