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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:51:04 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062716

Secondary Accession Numbers

HMDB62716

Metabolite Identification

Common Name

Cyclohexylammonium

Description

Cyclohexylammonium, also known as cyclohexylamine, belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. Cyclohexylammonium is a very strong basic compound (based on its pKa). An ammonium ion resulting from the protonation of the amino group of cyclohexylamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyclohexylamine	ChEBI
CYCLOHEXYLAMMONIUM ion	ChEBI

Chemical Formula

C₆H₁₄N

Average Molecular Weight

100.1821

Monoisotopic Molecular Weight

100.112624453

IUPAC Name

cyclohexanaminium

Traditional Name

cyclohexylammonium ion

CAS Registry Number

Not Available

SMILES

[NH3+]C1CCCCC1

InChI Identifier

InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1

InChI Key

PAFZNILMFXTMIY-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Cyclohexylamines

Direct Parent

Cyclohexylamines

Alternative Parents

Substituents

Cyclohexylamine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Amine
Organic cation
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

ammonium ion (CHEBI:42939 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062716)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.074 g/l	ALOGPS
LogP	-1.15	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	1.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	10.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	27.64 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.23 m³·mol⁻¹	ChemAxon
Polarizability	12.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	128.773	30932474
DeepCCS	[M-H]-	126.33	30932474
DeepCCS	[M-2H]-	161.955	30932474
DeepCCS	[M+Na]+	137.016	30932474
AllCCS	[M+H]+	119.8	32859911
AllCCS	[M+H-H2O]+	114.9	32859911
AllCCS	[M+NH4]+	124.3	32859911
AllCCS	[M+Na]+	125.6	32859911
AllCCS	[M-H]-	120.2	32859911
AllCCS	[M+Na-2H]-	123.3	32859911
AllCCS	[M+HCOO]-	126.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexylammonium	[NH3+]C1CCCCC1	1240.7	Standard polar	33892256
Cyclohexylammonium	[NH3+]C1CCCCC1	813.2	Standard non polar	33892256
Cyclohexylammonium	[NH3+]C1CCCCC1	844.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexylammonium GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9000000000-85b59bcedf3c358ef7fd	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexylammonium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 10V, Positive-QTOF	splash10-0ue9-5900000000-fa53e29249920b45bc54	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 20V, Positive-QTOF	splash10-0ue9-9700000000-62695ef00f86371387a3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 40V, Positive-QTOF	splash10-052f-9000000000-dc33ccf416ec2a855467	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 10V, Negative-QTOF	splash10-0002-9000000000-4936e27d216f9e02a44d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 20V, Negative-QTOF	splash10-0002-9000000000-a14958ec9a391e709c46	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 40V, Negative-QTOF	splash10-000t-9000000000-40070d8067516ed544f3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 10V, Positive-QTOF	splash10-0kai-9400000000-cdd6f9748fc0a5bc5f2a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 20V, Positive-QTOF	splash10-053r-9000000000-5cc5a9e2360f679f0913	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylammonium 40V, Positive-QTOF	splash10-0a4i-9000000000-aec8b6af2a3548d5b800	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02995

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1549093

PDB ID

HAI

ChEBI ID

42939

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyclohexylammonium (HMDB0062716)

MOL for HMDB0062716 (Cyclohexylammonium)

3D MOL for HMDB0062716 (Cyclohexylammonium)

3D SDF for HMDB0062716 (Cyclohexylammonium)

3D-SDF for HMDB0062716 (Cyclohexylammonium)

PDB for HMDB0062716 (Cyclohexylammonium)

3D PDB for HMDB0062716 (Cyclohexylammonium)

SMILES for HMDB0062716 (Cyclohexylammonium)

INCHI for HMDB0062716 (Cyclohexylammonium)

Structure for HMDB0062716 (Cyclohexylammonium)

3D Structure for HMDB0062716 (Cyclohexylammonium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra