Showing Compound Card for (3Z,6Z)-3,6-Nonadienal (CDB005324)

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Record Information
Version1.0
Created at2020-04-17 19:31:46 UTC
Updated at2020-11-18 16:39:43 UTC
CannabisDB IDCDB005324
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name(3Z,6Z)-3,6-Nonadienal
Description(3Z,6Z)-3,6-Nonadienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (3Z,6Z)-3,6-Nonadienal is an extremely weak basic (essentially neutral) compound (based on its pKa) (3Z,6Z)-3,6-Nonadienal is a fat and soap tasting compound. Outside of the human body, (3Z,6Z)-3,6-Nonadienal has been detected, but not quantified in, cucumbers and green vegetables. This could make (3Z,6Z)-3,6-nonadienal a potential biomarker for the consumption of these foods. (3Z,6Z)-3,6-Nonadienal is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(Z,Z)-3,6-NonadienalHMDB
(Z,Z)-3.6-NonadienalHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.21
Monoisotopic Molecular Weight138.1045
IUPAC Name(3Z,6Z)-nona-3,6-dienal
Traditional Name3,6-nonadienal
CAS Registry Number21944-83-2
SMILES
CC\C=C/C\C=C/CC=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-
InChI KeyFIDBXHOCOXRPRO-CWWKMNTPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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
logP3.09ALOGPS
logP2.26ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)18.34ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.18 m³·mol⁻¹ChemAxon
Polarizability16.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3Z,6Z)-3,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ar3-9200000000-d32ff31ae92e48d852e0Spectrum
Predicted GC-MS(3Z,6Z)-3,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3Z,6Z)-3,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-83a56dbc2cdaf37b35862016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9500000000-594f16b39326e738308b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-34d7fa96d0476aea2d832016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-70fce8ab480c09dafca62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-049314eb2b475835d1bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-39d8086427150d7ada642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-928b413704490084a3032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-2900000000-3b4dcfbcfeb411868a042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-410d47477c8e064a00292021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-9000000000-5c178ce7b474b508222a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-a8c49c3f09ace4f69ae32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9000000000-29908e26953dbe12ce4d2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031152
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003165
KNApSAcK IDNot Available
Chemspider ID4509638
KEGG Compound IDC16323
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352808
PDB IDNot Available
ChEBI ID80444
References
General ReferencesNot Available