Showing Compound Card for Tetracosane (CDB000161)

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Record Information
Version1.0
Created at2020-03-18 23:27:03 UTC
Updated at2020-11-18 16:34:51 UTC
CannabisDB IDCDB000161
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTetracosane
DescriptionTetracosane, also called lignocerane or n-tetracosane, is a straight-chain alkane containing 24 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons with, they have the general formula CH3-[CH2]22-CH3, and consist entirely of hydrogen atoms and saturated carbon atoms. Tetracosane is a hydrocarbon lipid molecule. Tetracosane is a colourless and waxy crystal, that is very hydrophobic, practically insoluble in water, and relatively neutral. Tetracosane has been found in lindens, citrus, sunflowers, allspices, and papaya. This could make tetracosane a potential biomarker for the consumption of these foods. As a volatile oil component, tetracosane has been found in the essential oils from plants, such as dill (PMID: 25154406 ) and cannabis plants (PMID: 6991645 ). Tetracosane is also a constituent of cannabis smoke and is volatilized during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]22-CH3ChEBI
N-TetracosaneChEBI
Chemical FormulaC24H50
Average Molecular Weight338.65
Monoisotopic Molecular Weight338.3913
IUPAC Nametetracosane
Traditional Nametetracosane
CAS Registry Number646-31-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChI KeyPOOSGDOYLQNASK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point54 °CNot Available
Boiling Point391.4 °CWikipedia
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.43ALOGPS
logP11.13ChemAxon
logS-7.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity112.23 m³·mol⁻¹ChemAxon
Polarizability50.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0abc-9200000000-d8ee67cc860f342c394c2015-03-01View Spectrum
GC-MSTetracosane, non-derivatized, GC-MS Spectrumsplash10-000i-9500000000-6546889d1829615d6588Spectrum
GC-MSTetracosane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9100000000-800fccba1318c9c04367Spectrum
GC-MSTetracosane, non-derivatized, GC-MS Spectrumsplash10-0abc-9100000000-5f5f24490eda4e1b4d66Spectrum
GC-MSTetracosane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-eb1df71fee79807844a1Spectrum
GC-MSTetracosane, non-derivatized, GC-MS Spectrumsplash10-000i-9500000000-6546889d1829615d6588Spectrum
GC-MSTetracosane, non-derivatized, GC-MS Spectrumsplash10-000i-9400000000-9ef8f6a840d98acab5c7Spectrum
Predicted GC-MSTetracosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000g-8960000000-119f3afd52cf9733cac8Spectrum
Predicted GC-MSTetracosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-7fb240896e91309e71322015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5879000000-4a911e13fd61f676eed72015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9680000000-7d0351f2f4334352d0672015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-0d86d257e0ef70549daa2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-b5f7114eaabf3cf6d4bb2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007c-4894000000-a5dc61a23467e076dfb02015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2009000000-9f290fbcd68e7a3a01d82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9113000000-716b20f10a9e9474c17f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-6f37c108d9caa04a5f402021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-3c89281671188e3a6f6f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-3c89281671188e3a6f6f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2279000000-6db2772d41829a1f57122021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034282
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012620
KNApSAcK IDC00032307
Chemspider ID12072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetracosane
METLIN IDNot Available
PubChem Compound12592
PDB IDNot Available
ChEBI ID32936
References
General References
  1. Kazemi M: Phenolic profile, antioxidant capacity and anti-inflammatory activity of Anethum graveolens L. essential oil. Nat Prod Res. 2015;29(6):551-3. doi: 10.1080/14786419.2014.951934. Epub 2014 Aug 26. [PubMed:25154406 ]
  2. 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 ]