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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:02:56 UTC

Update Date

2021-09-26 22:51:07 UTC

HMDB ID

HMDB0243822

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Aminocyclohexanecarboxylic acid

Description

1-Aminocyclohexanecarboxylic acid, also known as 1-azanylcyclohexane-1-carboxylate, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review a small amount of articles have been published on 1-Aminocyclohexanecarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-aminocyclohexanecarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Aminocyclohexanecarboxylic acid 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
1-Azanylcyclohexane-1-carboxylic acid	ChEBI
alpha-Aminocyclohexanecarboxylic aicd	ChEBI
1-Azanylcyclohexane-1-carboxylate	Generator
a-Aminocyclohexanecarboxylic aicd	Generator
Α-aminocyclohexanecarboxylic aicd	Generator
1-Aminocyclohexanecarboxylate	Generator
1-Amino-1-cyclohexanecarboxylate	HMDB
1-Aminocyclohexane-1-carboxylic acid	HMDB
1-Aminocyclohexanecarboxylic acid, 14C-labeled	HMDB
1-Aminocyclohexanecarboxylic acid	ChEBI

Chemical Formula

C₇H₁₃NO₂

Average Molecular Weight

143.1836

Monoisotopic Molecular Weight

143.094628665

IUPAC Name

1-aminocyclohexane-1-carboxylic acid

Traditional Name

1-aminocyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1(CCCCC1)C(O)=O

InChI Identifier

InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)

InChI Key

WOXWUZCRWJWTRT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

D-alpha-amino acid
L-alpha-amino acid
Cyclohexylamine
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

alpha-amino acid (CHEBI:86534 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-2.3	ALOGPS
logP	-1.4	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.06 m³·mol⁻¹	ChemAxon
Polarizability	15.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	132.111	30932474
DeepCCS	[M-H]-	129.164	30932474
DeepCCS	[M-2H]-	165.758	30932474
DeepCCS	[M+Na]+	140.759	30932474
AllCCS	[M+H]+	132.0	32859911
AllCCS	[M+H-H2O]+	127.5	32859911
AllCCS	[M+NH4]+	136.1	32859911
AllCCS	[M+Na]+	137.3	32859911
AllCCS	[M-H]-	129.3	32859911
AllCCS	[M+Na-2H]-	131.1	32859911
AllCCS	[M+HCOO]-	133.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Aminocyclohexanecarboxylic acid	NC1(CCCCC1)C(O)=O	2211.4	Standard polar	33892256
1-Aminocyclohexanecarboxylic acid	NC1(CCCCC1)C(O)=O	1227.4	Standard non polar	33892256
1-Aminocyclohexanecarboxylic acid	NC1(CCCCC1)C(O)=O	1537.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCCC1	1433.3	Semi standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCCC1	1498.4	Standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCCC1	1825.9	Standard polar	33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C	1625.1	Semi standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C	1540.3	Standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C	2032.6	Standard polar	33892256
1-Aminocyclohexanecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCCC1	1623.4	Semi standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCCC1	1646.0	Standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCCC1	1807.8	Standard polar	33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCCC1	1896.8	Semi standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCCC1	1892.1	Standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCCC1	2057.9	Standard polar	33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C(C)(C)C	2041.7	Semi standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C(C)(C)C	1932.2	Standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C(C)(C)C	2170.7	Standard polar	33892256
1-Aminocyclohexanecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC1	2274.8	Semi standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC1	2207.4	Standard non polar	33892256
1-Aminocyclohexanecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC1	2122.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-f72dca6de1c59757ba3c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 1-Aminocyclohexanecarboxylic acid 10V, Positive-QTOF	splash10-0002-9100000000-2e2ab80b6ac09a8581cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 20V, Positive-QTOF	splash10-001j-9000000000-b1bfdbc4918734a044fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-4c9d33f6852acb0ac836	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 10V, Negative-QTOF	splash10-0006-0900000000-bf6e206b443f53ef90b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 20V, Negative-QTOF	splash10-0006-0900000000-bf6e206b443f53ef90b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 40V, Negative-QTOF	splash10-0006-9000000000-1ab7858c801493eb5977	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1366

PDB ID

Not Available

ChEBI ID

86534

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 1-Aminocyclohexanecarboxylic acid (HMDB0243822)

MOL for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

3D MOL for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

3D SDF for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

3D-SDF for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

PDB for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

3D PDB for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

SMILES for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

INCHI for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

Structure for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

3D Structure for HMDB0243822 (1-Aminocyclohexanecarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra