Showing metabocard for (S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate (BMDB0012130)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:32:54 UTC
Update Date2020-04-22 15:48:38 UTC
BMDB IDBMDB0012130
Secondary Accession Numbers
  • BMDB12130
Metabolite Identification
Common Name(S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate
Description(S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate, also known as (s)-2,3,4,5-tetrahydropiperidine-2-carboxylate or (s)-2,3,4,5-tetrahydropiperidine-2-carboxylate, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof (S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate is possibly soluble (in water) and a very strong basic compound (based on its pKa) (S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate can be biosynthesized from L-pipecolic acid through the action of the enzyme peroxisomal sarcosine oxidase. In cattle, (S)-2,3,4,5-tetrahydropiperidine-2-carboxylate is involved in the metabolic pathway called the lysine degradation pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,4,5-Tetrahydro-2-pyridinecarboxylic acidChEBI
Delta(1)-Piperidine-6-carboxylic acidChEBI
2,3,4,5-Tetrahydro-2-pyridinecarboxylateGenerator
delta(1)-Piperidine-6-carboxylateGenerator
Δ(1)-piperidine-6-carboxylateGenerator
Δ(1)-piperidine-6-carboxylic acidGenerator
1-Piperideine-6-carboxylic acidGenerator
(S)-2,3,4,5-Tetrahydropiperidine-2-carboxylic acidHMDB
1,6-Didehydropiperidine-2-carboxylateHMDB
2,3,4,5- Tetrahydropyridine-2-carboxylateHMDB
Delta1-Piperideine-6-carboxylateHMDB
Delta6-Piperideine-2-carboxylateHMDB
delta-1-Piperideine-6-carboxylateHMDB
delta-1-Piperidine-6-carboxylic acidMeSH
Chemical FormulaC6H9NO2
Average Molecular Weight127.1412
Monoisotopic Molecular Weight127.063328537
IUPAC Name2,3,4,5-tetrahydropyridine-2-carboxylic acid
Traditional Name2,3,4,5-tetrahydropyridine-2-carboxylic acid
CAS Registry Number3038-89-9
SMILES
OC(=O)C1CCCC=N1
InChI Identifier
InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)
InChI KeyCSDPVAKVEWETFG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Tetrahydropyridine
  • Hydropyridine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.36ALOGPS
logP-1.8ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2ChemAxon
pKa (Strongest Basic)6.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32 m³·mol⁻¹ChemAxon
Polarizability12.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2900000000-69a4768f7423b3734587View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-ed154476ed2afc3c6fafView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2900000000-69a4768f7423b3734587View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-ed154476ed2afc3c6fafView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2900000000-69a4768f7423b3734587View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-ed154476ed2afc3c6fafView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2900000000-69a4768f7423b3734587View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-ed154476ed2afc3c6fafView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9x-9000000000-134bff92d6966f2def8dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9100000000-26047328d0a1182e46edView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-0900000000-3008ef509a77fafa98b6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-2900000000-359c13aea0b555f15fddView 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-9400000000-6ae0da8e10e93ebebb84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8c-9000000000-14013ca57f11c1918167View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-f6e66950933f111873a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-7900000000-c03c466dc61aeb1bfe71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-1a556fe52ebd229273cbView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0062589
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028794
KNApSAcK IDNot Available
Chemspider ID144715
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound165067
PDB IDNot Available
ChEBI ID49015
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available