Showing Compound Card for Tridecanal (CDB000073)

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Record Information
Version1.0
Created at2020-03-18 23:23:46 UTC
Updated at2020-12-07 19:07:03 UTC
CannabisDB IDCDB000073
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTridecanal
DescriptionTridecanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain length of at least 12 carbon atoms. Thus, tridecanal is a fatty aldehyde lipid molecule. Tridecanal is a very hydrophobic molecule, practically insoluble in water, soluble in alcohol and relatively neutral. Tridecanal is a colorless clear liquid with a sweet, aldehydic, and citrus taste with a fresh clean aldehydic soapy odor ( Ref:DOI ). Tridecanal is found in highest concentrations in corianders (PMID: 25776008 ) and was detected in citrus, corns, evergreen blackberries, cucumbers, and herbs and spices making tridecanal a potential biomarker for the consumption of these foods. Tridecanal is a simple aldehyde found in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-TridecanalHMDB
N-TridecanalHMDB
N-TridecylaldehydeHMDB
TridecanaldehydeHMDB
Tridecane aldehydeHMDB
Tridecyl aldehydeHMDB
Chemical FormulaC13H26O
Average Molecular Weight198.34
Monoisotopic Molecular Weight198.1984
IUPAC Nametridecanal
Traditional Nametridecanal
CAS Registry Number10486-19-8
SMILES
CCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
InChI KeyBGEHHAVMRVXCGR-UHFFFAOYSA-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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point14 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.88ALOGPS
logP4.76ChemAxon
logS-5.7ALOGPS
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 Count11ChemAxon
Refractivity62.36 m³·mol⁻¹ChemAxon
Polarizability27.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-417a2a3975d3bc8928452015-03-01View Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-0apj-9100000000-b61d4f5b308532d094c4Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-05mo-9000000000-62219af33beb40e81666Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-588dc92dd3c8395a37bdSpectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-0apj-9100000000-b61d4f5b308532d094c4Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-05mo-9000000000-62219af33beb40e81666Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-588dc92dd3c8395a37bdSpectrum
Predicted GC-MSTridecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004j-9700000000-116fadb0cc67c6d833abSpectrum
Predicted GC-MSTridecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-95149cabfad446c121d02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-6900000000-eff362d98210c99b95542015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-e69e0ffb2258022544512015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-5195d86122dbce6287192015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-8f953a30f8b927c731d52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-2e96d0e2e75ae108be852015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0awa-9100000000-8188fb6792295566d2fa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avl-9000000000-da0dd92d5369a39b13f62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a872981e9f2fc26236952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-304a4694823f53c2bb762021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-73363b936e126cbc73872021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tf-9300000000-fa0f11f55520da14af7a2021-09-24View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0030928
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002897
KNApSAcK IDC00048560
Chemspider ID23643
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25311
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
  2. Laribi B, Kouki K, M'Hamdi M, Bettaieb T: Coriander (Coriandrum sativum L.) and its bioactive constituents. Fitoterapia. 2015 Jun;103:9-26. doi: 10.1016/j.fitote.2015.03.012. Epub 2015 Mar 14. [PubMed:25776008 ]