Cannabis Compound Database: Showing Compound Card for Tetracosane (CDB000161)

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References XML

Show more...Show more...

Record Information

Version

1.0

Created at

2020-03-18 23:27:03 UTC

Updated at

2020-11-18 16:34:51 UTC

CannabisDB ID

CDB000161

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Tetracosane

Description

Tetracosane, 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]22-CH3	ChEBI
N-Tetracosane	ChEBI

Chemical Formula

C₂₄H₅₀

Average Molecular Weight

338.65

Monoisotopic Molecular Weight

338.3913

IUPAC Name

tetracosane

Traditional Name

tetracosane

CAS Registry Number

646-31-1

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 Key

POOSGDOYLQNASK-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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:32936 )
Hydrocarbons (LMFA11000585 )
an alkane (CPD-9764 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Saliva

Role

Biological role:

Nutrient

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	54 °C	Not Available
Boiling Point	391.4 °C	Wikipedia
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.43	ALOGPS
logP	11.13	ChemAxon
logS	-7.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	112.23 m³·mol⁻¹	ChemAxon
Polarizability	50.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9200000000-d8ee67cc860f342c394c	2015-03-01	View Spectrum
GC-MS	Tetracosane, non-derivatized, GC-MS Spectrum	splash10-000i-9500000000-6546889d1829615d6588	Spectrum
GC-MS	Tetracosane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9100000000-800fccba1318c9c04367	Spectrum
GC-MS	Tetracosane, non-derivatized, GC-MS Spectrum	splash10-0abc-9100000000-5f5f24490eda4e1b4d66	Spectrum
GC-MS	Tetracosane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-eb1df71fee79807844a1	Spectrum
GC-MS	Tetracosane, non-derivatized, GC-MS Spectrum	splash10-000i-9500000000-6546889d1829615d6588	Spectrum
GC-MS	Tetracosane, non-derivatized, GC-MS Spectrum	splash10-000i-9400000000-9ef8f6a840d98acab5c7	Spectrum
Predicted GC-MS	Tetracosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000g-8960000000-119f3afd52cf9733cac8	Spectrum
Predicted GC-MS	Tetracosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-7fb240896e91309e7132	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5879000000-4a911e13fd61f676eed7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9680000000-7d0351f2f4334352d067	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-0d86d257e0ef70549daa	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-b5f7114eaabf3cf6d4bb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007c-4894000000-a5dc61a23467e076dfb0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2009000000-9f290fbcd68e7a3a01d8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9113000000-716b20f10a9e9474c17f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6f37c108d9caa04a5f40	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-3c89281671188e3a6f6f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-3c89281671188e3a6f6f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2279000000-6db2772d41829a1f5712	2021-09-25	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0034282

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012620

KNApSAcK ID

C00032307

Chemspider ID

12072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetracosane

METLIN ID

Not Available

PubChem Compound

12592

PDB ID

Not Available

ChEBI ID

32936

References

General References

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 ]
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 ]

Showing Compound Card for Tetracosane (CDB000161)

Structure for CDB000161 (Tetracosane)