Showing metabocard for D-1-Piperideine-2-carboxylic acid (BMDB0001084)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:40:52 UTC
Update Date2020-05-11 19:29:38 UTC
BMDB IDBMDB0001084
Secondary Accession Numbers
  • BMDB01084
Metabolite Identification
Common NameD-1-Piperideine-2-carboxylic acid
Description1-Piperideine-2-carboxylic acid, also known as delta(1)-piperidine-2-carboxylate or 1,2-didehydropiperidine-2-carboxylate, belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 1-Piperideine-2-carboxylic acid is a moderately basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,2-Didehydropiperidine-2-carboxylateChEBI
Delta(1)-Piperidine-2-carboxylic acidChEBI
1-Piperideine-2-carboxylateKegg
1,2-Didehydropiperidine-2-carboxylic acidGenerator
delta(1)-Piperidine-2-carboxylateGenerator
Δ(1)-piperidine-2-carboxylateGenerator
Δ(1)-piperidine-2-carboxylic acidGenerator
D-1-Piperideine-2-carboxylateHMDB
delta(1)-Piperideine-2-carboxylateHMDB
Delta1-Piperideine-2-carboxylateHMDB
1-p-2-CAHMDB
delta 1-Piperideine-2-carboxylateHMDB
delta1-Piperideine-2-carboxylic acidHMDB
Δ1-piperideine-2-carboxylateHMDB
Δ1-piperideine-2-carboxylic acidHMDB
3,4,5,6-Tetrahydro-2-pyridinecarboxylateHMDB
3,4,5,6-Tetrahydro-2-pyridinecarboxylic acidHMDB
D-1-Piperideine-2-carboxylic acidHMDB
delta1-Pipecolic acidHMDB
delta1-Piperidine-2-carboxylateHMDB
delta1-Piperidine-2-carboxylic acidHMDB
Δ1-pipecolic acidHMDB
Δ1-piperidine-2-carboxylateHMDB
Δ1-piperidine-2-carboxylic acidHMDB
P2CHMDB
1-Piperideine-2-carboxylic acidGenerator
Chemical FormulaC6H9NO2
Average Molecular Weight127.1412
Monoisotopic Molecular Weight127.063328537
IUPAC Name3,4,5,6-tetrahydropyridine-2-carboxylic acid
Traditional Name1-piperideine-2-carboxylate
CAS Registry Number2756-89-0
SMILES
OC(=O)C1=NCCCC1
InChI Identifier
InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)
InChI KeyGEJXSVNGWOSZPC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Ketimine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Imine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Peroxisome
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.65ALOGPS
logP0.97ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)1.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.44 m³·mol⁻¹ChemAxon
Polarizability12.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9000000000-faef06ea65c53c738e07View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9200000000-e6b57b9a445998c98d4eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-18bc515d926da96e5902View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-7900000000-c3dfec63b6da113b8afdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-469c9a3eba0aab2bcedfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-c001ef1bb3af1a3e99e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9500000000-da3a51be6597bb1a5651View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-a4a99a49d0d9a6292832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-3900000000-7acf87e49673fc08eeaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9400000000-b9fc4be5234b4880569aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgl-9000000000-0cfd0825acb043e7a48bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-6900000000-de321d632b2b23a4f2ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-73e218e05fb16ed08254View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9000000000-9e9e210b523e73dbdd64View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Peroxisome
Biospecimen Locations
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BrainExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001084
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022415
KNApSAcK IDNot Available
Chemspider ID1157
KEGG Compound IDC04092
BioCyc IDNot Available
BiGG ID35015
Wikipedia LinkNot Available
METLIN ID5992
PubChem Compound1194
PDB IDNot Available
ChEBI ID30912
References
Synthesis ReferenceNoguchi, Yuichi; Kanda, Kiyoo; Hosoda, Taku; Akiyama, Katsumi. D1-Piperidine-2-carboxylic acid isolation from fermentatin broth. Jpn. Tokkyo Koho (1971), 5 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available