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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:39:53 UTC

Update Date

2021-09-26 23:09:38 UTC

HMDB ID

HMDB0255105

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Cyclohexylformamide

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). N-cyclohexylformamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Cyclohexylformamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Formamidocyclohexane	ChEBI
N-Cyclohexylformamid	ChEBI
N-Formylcyclohexylamine	ChEBI
N-Zyklohexylformamid	ChEBI
CYCLOHEXYLFORMAMIDE	ChEBI

Chemical Formula

C₇H₁₃NO

Average Molecular Weight

127.1842

Monoisotopic Molecular Weight

127.099714043

IUPAC Name

N-cyclohexylformamide

Traditional Name

cyclohexylformamide

CAS Registry Number

Not Available

SMILES

O=CNC1CCCCC1

InChI Identifier

InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

InChI Key

SWGXDLRCJNEEGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Secondary carboxylic acid amide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

formamides (CHEBI:17945 )
alicyclic compound (CHEBI:17945 )
a small molecule (N-CYCLOHEXYLFORMAMIDE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.23	ALOGPS
logP	0.94	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	0.093	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.89 m³·mol⁻¹	ChemAxon
Polarizability	14.44 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]+	136.335	30932474
DeepCCS	[M-H]-	134.001	30932474
DeepCCS	[M-2H]-	169.843	30932474
DeepCCS	[M+Na]+	145.002	30932474
AllCCS	[M+H]+	129.2	32859911
AllCCS	[M+H-H2O]+	124.6	32859911
AllCCS	[M+NH4]+	133.4	32859911
AllCCS	[M+Na]+	134.7	32859911
AllCCS	[M-H]-	126.9	32859911
AllCCS	[M+Na-2H]-	129.0	32859911
AllCCS	[M+HCOO]-	131.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Cyclohexylformamide	O=CNC1CCCCC1	1903.8	Standard polar	33892256
N-Cyclohexylformamide	O=CNC1CCCCC1	1264.2	Standard non polar	33892256
N-Cyclohexylformamide	O=CNC1CCCCC1	1308.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Cyclohexylformamide,1TMS,isomer #1	C[Si](C)(C)N(C=O)C1CCCCC1	1277.5	Semi standard non polar	33892256
N-Cyclohexylformamide,1TMS,isomer #1	C[Si](C)(C)N(C=O)C1CCCCC1	1234.3	Standard non polar	33892256
N-Cyclohexylformamide,1TMS,isomer #1	C[Si](C)(C)N(C=O)C1CCCCC1	1618.6	Standard polar	33892256
N-Cyclohexylformamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC1	1496.3	Semi standard non polar	33892256
N-Cyclohexylformamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC1	1451.6	Standard non polar	33892256
N-Cyclohexylformamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC1	1810.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - N-Cyclohexylformamide GC-EI-TOF (Non-derivatized)	splash10-002b-9800000000-c046d3ddb4e2264ab04b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-Cyclohexylformamide GC-EI-TOF (Non-derivatized)	splash10-004i-0900000000-14b5a72b8231892203af	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyclohexylformamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-473aeb8ccd8b2d2438a2	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Cyclohexylformamide 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Cyclohexylformamide 35V, Positive-QTOF	splash10-052b-9000000000-de50385cb76df3cc0ad3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 10V, Positive-QTOF	splash10-002b-9400000000-2dff636744d4b2fc5dab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 20V, Positive-QTOF	splash10-0002-9200000000-f94f665a4fef4f47f131	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 40V, Positive-QTOF	splash10-05u6-9000000000-703efb51c2cc530aab09	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 10V, Negative-QTOF	splash10-004i-6900000000-51ccab1e2b30dbf23d43	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 20V, Negative-QTOF	splash10-004m-9400000000-716beab79684ee54ee41	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 40V, Negative-QTOF	splash10-004l-9000000000-63df4cd798c0cc1745d7	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03559

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11519

BioCyc ID

N-CYCLOHEXYLFORMAMIDE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13017

PDB ID

Not Available

ChEBI ID

17945

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-Cyclohexylformamide (HMDB0255105)

MOL for HMDB0255105 (N-Cyclohexylformamide)

3D MOL for HMDB0255105 (N-Cyclohexylformamide)

3D SDF for HMDB0255105 (N-Cyclohexylformamide)

3D-SDF for HMDB0255105 (N-Cyclohexylformamide)

PDB for HMDB0255105 (N-Cyclohexylformamide)

3D PDB for HMDB0255105 (N-Cyclohexylformamide)

SMILES for HMDB0255105 (N-Cyclohexylformamide)

INCHI for HMDB0255105 (N-Cyclohexylformamide)

Structure for HMDB0255105 (N-Cyclohexylformamide)

3D Structure for HMDB0255105 (N-Cyclohexylformamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra