Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:02:56 UTC
Update Date2021-09-26 22:51:07 UTC
HMDB IDHMDB0243822
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Aminocyclohexanecarboxylic acid
Description1-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
Thumb
Synonyms
ValueSource
1-Azanylcyclohexane-1-carboxylic acidChEBI
alpha-Aminocyclohexanecarboxylic aicdChEBI
1-Azanylcyclohexane-1-carboxylateGenerator
a-Aminocyclohexanecarboxylic aicdGenerator
Α-aminocyclohexanecarboxylic aicdGenerator
1-AminocyclohexanecarboxylateGenerator
1-Amino-1-cyclohexanecarboxylateHMDB
1-Aminocyclohexane-1-carboxylic acidHMDB
1-Aminocyclohexanecarboxylic acid, 14C-labeledHMDB
1-Aminocyclohexanecarboxylic acidChEBI
Chemical FormulaC7H13NO2
Average Molecular Weight143.1836
Monoisotopic Molecular Weight143.094628665
IUPAC Name1-aminocyclohexane-1-carboxylic acid
Traditional Name1-aminocyclohexane-1-carboxylic acid
CAS Registry NumberNot 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 KeyWOXWUZCRWJWTRT-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.3ALOGPS
logP-1.4ChemAxon
logS-0.5ALOGPS
pKa (Strongest Acidic)2.57ChemAxon
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.06 m³·mol⁻¹ChemAxon
Polarizability15.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.11130932474
DeepCCS[M-H]-129.16430932474
DeepCCS[M-2H]-165.75830932474
DeepCCS[M+Na]+140.75930932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-133.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Aminocyclohexanecarboxylic acidNC1(CCCCC1)C(O)=O2211.4Standard polar33892256
1-Aminocyclohexanecarboxylic acidNC1(CCCCC1)C(O)=O1227.4Standard non polar33892256
1-Aminocyclohexanecarboxylic acidNC1(CCCCC1)C(O)=O1537.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCCC11433.3Semi standard non polar33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCCC11498.4Standard non polar33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCCC11825.9Standard polar33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #2C[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C1625.1Semi standard non polar33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #2C[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C1540.3Standard non polar33892256
1-Aminocyclohexanecarboxylic acid,2TMS,isomer #2C[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C2032.6Standard polar33892256
1-Aminocyclohexanecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCCC11623.4Semi standard non polar33892256
1-Aminocyclohexanecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCCC11646.0Standard non polar33892256
1-Aminocyclohexanecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCCC11807.8Standard polar33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCCC11896.8Semi standard non polar33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCCC11892.1Standard non polar33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCCC12057.9Standard polar33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C(C)(C)C2041.7Semi standard non polar33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C(C)(C)C1932.2Standard non polar33892256
1-Aminocyclohexanecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCCC1)[Si](C)(C)C(C)(C)C2170.7Standard polar33892256
1-Aminocyclohexanecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC12274.8Semi standard non polar33892256
1-Aminocyclohexanecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC12207.4Standard non polar33892256
1-Aminocyclohexanecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC12122.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-f72dca6de1c59757ba3c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclohexanecarboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 10V, Positive-QTOFsplash10-0002-9100000000-2e2ab80b6ac09a8581cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 20V, Positive-QTOFsplash10-001j-9000000000-b1bfdbc4918734a044fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-4c9d33f6852acb0ac8362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 10V, Negative-QTOFsplash10-0006-0900000000-bf6e206b443f53ef90b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 20V, Negative-QTOFsplash10-0006-0900000000-bf6e206b443f53ef90b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclohexanecarboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-1ab7858c801493eb59772021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1325
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1366
PDB IDNot Available
ChEBI ID86534
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]