Showing Compound Card for Tricosane (CDB000160)

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Record Information
Version1.0
Created at2020-03-18 23:27:00 UTC
Updated at2020-11-18 16:34:51 UTC
CannabisDB IDCDB000160
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTricosane
DescriptionTricosane, also called n-tricosane, is a straight chain alkane containing 23 carbon atoms. It belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2. It is a white waxy solid with an alkane taste. It has been detected in common hazelnuts, making tricosane a potential biomarker for this food. As a volatile compound, it has also been found in essential oils of plants, such as Periploca laevigata Aiton subsp. angustifolia (Apocynaceae) (PMID: 22439883 ) and Aerva javanica (Burm.f.) Juss. ex Schult. seed (PMID: 23811454 ). Tricosane is also found in cannabis plants (PMID: 6991645 ) and in cannabis smoke ( Ref:DOI ). Tricosane is volatilized during the combustion of cannabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]21-CH3ChEBI
N-TricosaneChEBI
Chemical FormulaC23H48
Average Molecular Weight324.63
Monoisotopic Molecular Weight324.3756
IUPAC Nametricosane
Traditional Nametricosane
CAS Registry Number638-67-5
SMILES
CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
InChI KeyFIGVVZUWCLSUEI-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

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.3ALOGPS
logP10.69ChemAxon
logS-7.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity107.63 m³·mol⁻¹ChemAxon
Polarizability48.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSTricosane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-6ce67e956bf5dac601a3Spectrum
GC-MSTricosane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-57d59760fb19a88b8aaeSpectrum
GC-MSTricosane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-b55658471f93057544d6Spectrum
Predicted GC-MSTricosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000g-8960000000-7d2c02ef4beea8e4c599Spectrum
Predicted GC-MSTricosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTricosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0019000000-21194b8f6f55536b6e3b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6779000000-bb139f49b93ab35c2a4a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9370000000-867d3736d944d5f7a2452016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-6748472bcf5ce294c17a2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-cbe2cd4618d19fec91342016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-4894000000-b21c5571f5fc022058462016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-816e61fc29902f085fce2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-816e61fc29902f085fce2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2289000000-a94501583f3dbf18f1b72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2009000000-62dd05381d6365b8575c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9003000000-3b3fa620557b20cc73c32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-83b2b675a83cbfe18f0d2021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061866
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005217
KNApSAcK IDC00032409
Chemspider ID12017
KEGG Compound IDC17433
BioCyc IDCPD-7947
BiGG IDNot Available
Wikipedia LinkHigher alkanes
METLIN IDNot Available
PubChem Compound12534
PDB IDNot Available
ChEBI ID32934
References
General References
  1. Zito P, Sajeva M, Bruno M, Rosselli S, Maggio A, Senatore F: Essential oils composition of Periploca laevigata Aiton subsp. angustifolia (Labill.) Markgraf (Apocynaceae-Periplocoideae). Nat Prod Res. 2013;27(3):255-65. doi: 10.1080/14786419.2012.671319. Epub 2012 Mar 23. [PubMed:22439883 ]
  2. Samejo MQ, Memon S, Bhanger MI, Khan KM: Comparison of chemical composition of Aerva javanica seed essential oils obtained by different extraction methods. Pak J Pharm Sci. 2013 Jul;26(4):757-60. [PubMed:23811454 ]
  3. 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 ]