Showing metabocard for L-1-piperideine-6-carboxylic acid (MMDBc0056053)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:14:25 UTC
Update Date2025-10-07 16:09:32 UTC
Metabolite IDMMDBc0056053
Metabolite Identification
Common NameL-1-piperideine-6-carboxylic acid
DescriptionL-1-piperideine-6-carboxylic acid is a cyclic amine and belongs to the class of piperidine derivatives. There is little literature available on this metabolite, indicating a gap in research regarding its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9af3363978>


  Mrv1652306172222142D          

 10 10  0  0  1  0            999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  5 10  1  6  0  0  0
M  CHG  1   9  -1
M  END
Download

3D MOL for #<Metabolite:0x00007f9af3363978>

Download
3D SDF for #<Metabolite:0x00007f9af3363978>

  Mrv1652306172222142D          

 10 10  0  0  1  0            999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  5 10  1  6  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0056053

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CCCC=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1

> <INCHI_KEY>
CSDPVAKVEWETFG-YFKPBYRVSA-M

> <FORMULA>
C6H8NO2

> <MOLECULAR_WEIGHT>
126.136

> <EXACT_MASS>
126.056052082

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.242245371418583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate

> <JCHEM_LOGP>
-1.8274562075723537

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0027714730041635

> <JCHEM_PKA_STRONGEST_BASIC>
6.217105927847416

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
42.8354

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9af3363978>
Download
PDB for #<Metabolite:0x00007f9af3363978>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   10  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    6    7   10                                             
CONECT    6    5    8    9                                                  
CONECT    7    4    5                                                       
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for #<Metabolite:0x00007f9af3363978>
Download
SMILES for #<Metabolite:0x00007f9af3363978>
[H][C@]1(CCCC=N1)C([O-])=O
Download
INCHI for #<Metabolite:0x00007f9af3363978>
InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1
Download
Synonyms
ValueSource
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylateChEBI
Delta(1)-Piperideine-6-L-carboxylateChEBI
L-1-Piperideine-6-carboxylateChEBI
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylic acidGenerator
delta(1)-Piperideine-6-L-carboxylic acidGenerator
Δ(1)-piperideine-6-L-carboxylateGenerator
Δ(1)-piperideine-6-L-carboxylic acidGenerator
L-1-Piperideine-6-carboxylic acidGenerator
(S)-1-Piperideine-6-carboxylic acidGenerator
Molecular FormulaC6H8NO2
Average Mass126.136
Monoisotopic Mass126.056052082
IUPAC Name(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate
Traditional Name(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]1(CCCC=N1)C([O-])=O
InChI Identifier
InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1
InChI KeyCSDPVAKVEWETFG-YFKPBYRVSA-M