Cannabis Compound Database: Showing Compound Card for Tetradecane (CDB000151)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References transporters (1) Show 3 proteins XML

Record Information

Version

1.0

Created at

2020-03-18 23:26:40 UTC

Updated at

2020-11-18 16:34:51 UTC

CannabisDB ID

CDB000151

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Tetradecane

Description

Tetradecane, also known as n-tetradecane, belongs to the class of organic compounds known as with the chemical formula CH3-[CH2]12-CH3. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Tetradecane is a hydrocarbon lipid molecule. Tetradecane is very hydrophobic, practically insoluble in water, and relatively neutral. Tetradecane is a mild, alkane, and waxy taste. It is found in highest concentrations within black walnuts. Tetradecane has also been detected in lemon balms, common buckwheats, cucumbers, allspices, and green bell peppers. This could make tetradecane a potential biomarker for the consumption of these foods. Tetradecane is also found in cannabis plants (PMID: 6991645 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]12-CH3	ChEBI
N-Tetradecane	ChEBI
Tetradekan	ChEBI

Chemical Formula

C₁₄H₃₀

Average Molecular Weight

198.39

Monoisotopic Molecular Weight

198.2348

IUPAC Name

tetradecane

Traditional Name

tetradecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI Key

BGHCVCJVXZWKCC-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:41253 )
Hydrocarbons (LMFA11000586 )

Ontology

Disposition

Biological location:

Subcellular:

Biofluid and excreta:

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	4 to 6 °C	Wikipedia
Boiling Point	253 to 257 °C	Wikipedia
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.7	ALOGPS
logP	6.69	ChemAxon
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	66.22 m³·mol⁻¹	ChemAxon
Polarizability	29.08 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-9000000000-8f0edc0c5237c5d652ba	2015-03-01	View Spectrum
GC-MS	Tetradecane, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-8774faafa64b5f45d039	Spectrum
GC-MS	Tetradecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-358738bddc4a0cb69ad1	Spectrum
GC-MS	Tetradecane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-97d43db8a1ee2fb60342	Spectrum
GC-MS	Tetradecane, non-derivatized, GC-MS Spectrum	splash10-0002-1900000000-8c2331bed6a10288665e	Spectrum
GC-MS	Tetradecane, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-8774faafa64b5f45d039	Spectrum
Predicted GC-MS	Tetradecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056u-9600000000-36e4758fcb3823d7e905	Spectrum
Predicted GC-MS	Tetradecane, 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	splash10-0002-0900000000-eb8b2af1449351234257	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4900000000-18a029faab909ebe7c65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-56d456895ddae2b6e8e4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-4a443f5b3d9b0bd54de8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-f66fa6b87036ba20f041	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-6900000000-d4c651b0bd613b63cddc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-8900000000-8268f1d54b4c6aeb249c	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-162812413d7c901e5ed1	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a210d70face918684564	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-918de0f624032951fb6e	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-918de0f624032951fb6e	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2900000000-e985d206a0c67793addf	2021-10-12	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 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

Protein Name	Gene Name	Locus	Uniprot ID	Details
Platelet glycoprotein 4	CD36	7q11.2	P16671	details

Metal Bindings

Not Available

Receptors

Protein Name	Gene Name	Locus	Uniprot ID	Details
Free fatty acid receptor 1	FFAR1	19q13.1	O14842	details
Free fatty acid receptor 4	FFAR4	10q23.33	Q5NUL3	details

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0059907

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004731

KNApSAcK ID

C00035879

Chemspider ID

11883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetradecane

METLIN ID

Not Available

PubChem Compound

12389

PDB ID

Not Available

ChEBI ID

41253

References

General References

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 ]

Transporters

Enzyme Details

1. Platelet glycoprotein 4

General function:: Not Available
Specific function:: Seems to have numerous potential physiological functions. Binds to collagen, thrombospondin, anionic phospholipids and oxidized LDL. May function as a cell adhesion molecule. Directly mediates cytoadherence of Plasmodium falciparum parasitized erythrocytes. Binds long chain fatty acids and may function in the transport and/or as a regulator of fatty acid transport
Gene Name:: CD36
Uniprot ID:: P16671
Molecular weight:: 53054.0

Showing Compound Card for Tetradecane (CDB000151)

Structure for CDB000151 (Tetradecane)

Transporters