Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-08-01 02:19:09 UTC
Update Date2023-02-21 17:31:16 UTC
HMDB IDHMDB0094697
Secondary Accession Numbers
  • HMDB94697
Metabolite Identification
Common Name1-Piperidine carboxylic acid
Description1-piperidine carboxylic acid is classified as a member of the piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. 1-piperidine carboxylic acid is considered to be a soluble (in water) and a weak acidic compound. 1-piperidine carboxylic acid can be found in humans.
Structure
Data?1677000676
Synonyms
ValueSource
Piperidine-1-carboxylateGenerator
1-Piperidine carboxylateGenerator
Chemical FormulaC6H11NO2
Average Molecular Weight129.159
Monoisotopic Molecular Weight129.078978598
IUPAC Namepiperidine-1-carboxylic acid
Traditional Namepiperidine-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)N1CCCCC1
InChI Identifier
InChI=1S/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)
InChI KeyDNUTZBZXLPWRJG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinecarboxylic acids and derivatives
Direct ParentPiperidinecarboxylic acids
Alternative Parents
Substituents
  • Piperidinecarboxylic acid
  • Carbamic acid derivative
  • Carbamic acid
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP0.96ALOGPS
logP0.74ChemAxon
logS0.49ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.26 m³·mol⁻¹ChemAxon
Polarizability13.42 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
DarkChem[M+H]+127.01231661259
DarkChem[M-H]-120.04231661259
DeepCCS[M+H]+133.69130932474
DeepCCS[M-H]-131.16230932474
DeepCCS[M-2H]-166.93930932474
DeepCCS[M+Na]+142.19230932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Piperidine carboxylic acidOC(=O)N1CCCCC12263.9Standard polar33892256
1-Piperidine carboxylic acidOC(=O)N1CCCCC11213.9Standard non polar33892256
1-Piperidine carboxylic acidOC(=O)N1CCCCC11282.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Piperidine carboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)N1CCCCC11258.1Semi standard non polar33892256
1-Piperidine carboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N1CCCCC11497.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Piperidine carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9300000000-527500d6c03a677e738f2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Piperidine carboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-022i-9300000000-a413f4e903e091dc89d92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Piperidine carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 10V, Negative-QTOFsplash10-0059-6900000000-a2640ffd8af6bd228d5c2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 20V, Negative-QTOFsplash10-003r-9800000000-d00b86830eb3ddc36fb22017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 40V, Negative-QTOFsplash10-001i-9000000000-6c595e1daa1882b65ff82017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 10V, Positive-QTOFsplash10-0019-9800000000-c380152ea01bfcb2357f2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 20V, Positive-QTOFsplash10-000i-9300000000-031a52cc930cb461c3132017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 40V, Positive-QTOFsplash10-0aou-9000000000-05d736739c901ff15a702017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 10V, Negative-QTOFsplash10-004i-0900000000-5613091c7ccd36813dd52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 20V, Negative-QTOFsplash10-0059-5900000000-0d2ddd5d32daa399ec252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 40V, Negative-QTOFsplash10-001l-9000000000-4622db989207274ccc692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 10V, Positive-QTOFsplash10-001i-1900000000-650c2121dcd82e13c1262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 20V, Positive-QTOFsplash10-01ql-9200000000-481198f855c9ac3b1e802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidine carboxylic acid 40V, Positive-QTOFsplash10-0a4l-9100000000-495d8da57844dc3eab5c2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9964094
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available