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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:14:25 UTC
Update Date2022-08-12 20:09:33 UTC
Metabolite IDMMDBc0056053
Metabolite Identification
Common NameL-1-piperideine-6-carboxylic acid
Description(S)-1-piperideine-6-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. Based on a literature review very few articles have been published on (S)-1-piperideine-6-carboxylate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb715bc440>


  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
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3D MOL for #<Metabolite:0x00007fdb715bc440>

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3D SDF for #<Metabolite:0x00007fdb715bc440>

  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

$$$$

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3D-SDF for #<Metabolite:0x00007fdb715bc440>
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PDB for #<Metabolite:0x00007fdb715bc440>
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

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3D PDB for #<Metabolite:0x00007fdb715bc440>
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SMILES for #<Metabolite:0x00007fdb715bc440>
[H][C@]1(CCCC=N1)C([O-])=O
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INCHI for #<Metabolite:0x00007fdb715bc440>
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
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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