Showing metabocard for (S)-piperazine-2-carboxylic acid (MMDBc0055077)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:25 UTC
Update Date2025-10-07 16:08:54 UTC
Metabolite IDMMDBc0055077
Metabolite Identification
Common Name(S)-piperazine-2-carboxylic acid
Description(S)-piperazine-2-carboxylic acid is a piperazine derivative and belongs to the class of carboxylic acids. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ac4d9fb28>


  Mrv1652306172221412D          

 10 10  0  0  1  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    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
   -0.0000    0.0000    0.0000 N   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  0  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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9ac4d9fb28>

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3D SDF for #<Metabolite:0x00007f9ac4d9fb28>

  Mrv1652306172221412D          

 10 10  0  0  1  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    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
   -0.0000    0.0000    0.0000 N   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  0  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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055077

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CNCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
JSSXHAMIXJGYCS-BYPYZUCNSA-N

> <FORMULA>
C5H10N2O2

> <MOLECULAR_WEIGHT>
130.147

> <EXACT_MASS>
130.07422757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.943277289594338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-piperazine-2-carboxylic acid

> <JCHEM_LOGP>
-3.5175665976350805

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3140840323328256

> <JCHEM_PKA_STRONGEST_BASIC>
9.482352064110303

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
31.2787

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-piperazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9ac4d9fb28>
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PDB for #<Metabolite:0x00007f9ac4d9fb28>
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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+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+0
HETATM   10  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    5    7   10                                             
CONECT    5    4    8    9                                                  
CONECT    6    1    3                                                       
CONECT    7    2    4                                                       
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007f9ac4d9fb28>
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SMILES for #<Metabolite:0x00007f9ac4d9fb28>
[H][C@]1(CNCCN1)C(O)=O
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INCHI for #<Metabolite:0x00007f9ac4d9fb28>
InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1
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Synonyms
ValueSource
(S)-2-PiperazinecarboxylateKegg
(S)-2-Piperazinecarboxylic acidGenerator
(S)-Piperazine-2-carboxylateGenerator
(S)-(-)Piperazine-2-carboxylic acidMeSH
Piperazine-2-carboxylic acidMeSH
Molecular FormulaC5H10N2O2
Average Mass130.147
Monoisotopic Mass130.07422757
IUPAC Name(2S)-piperazine-2-carboxylic acid
Traditional Name(2S)-piperazine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CNCCN1)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1
InChI KeyJSSXHAMIXJGYCS-BYPYZUCNSA-N