Showing metabocard for Piperideine (MMDBc0049864)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:45:04 UTC
Update Date2024-04-30 20:39:45 UTC
Metabolite IDMMDBc0049864
Metabolite Identification
Common NamePiperideine
Description1-Piperideine 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 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 1-Piperideine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4400e5c0>


  Mrv1533004241519242D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb4400e5c0>

HMDB0243998
     RDKit          3D
1-Piperideine
 15 15  0  0  0  0  0  0  0  0999 V2000
    1.1990   -0.9129   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -1.5408   -0.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.0681    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    0.4302   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    1.1781    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.2377    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -1.2433   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.5126   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -1.3182    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    0.5142   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    0.8287    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.9490   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7428    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.8003    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -0.0852    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb4400e5c0>


  Mrv1533004241519242D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049864

> <DATABASE_NAME>
MIME

> <SMILES>
C1CCN=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2

> <INCHI_KEY>
DWKUKQRKVCMOLP-UHFFFAOYSA-N

> <FORMULA>
C5H9N

> <MOLECULAR_WEIGHT>
83.134

> <EXACT_MASS>
83.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.699907087792734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydropyridine

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.5259472413333334

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.206131728545545

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
26.1684

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperideine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb4400e5c0>

HMDB0243998
     RDKit          3D
1-Piperideine
 15 15  0  0  0  0  0  0  0  0999 V2000
    1.1990   -0.9129   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -1.5408   -0.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.0681    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    0.4302   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    1.1781    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.2377    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -1.2433   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.5126   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -1.3182    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    0.5142   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    0.8287    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.9490   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7428    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.8003    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -0.0852    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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PDB for #<Metabolite:0x00007fdb4400e5c0>

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for #<Metabolite:0x00007fdb4400e5c0>

COMPND    HMDB0243998
HETATM    1  C1  UNL     1       1.199  -0.913  -0.537  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.090  -1.541  -0.700  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.038  -1.068   0.052  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.151   0.430  -0.199  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.079   1.178   0.191  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.226   0.238   0.405  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.068  -1.243  -1.088  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.979  -1.513  -0.362  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.882  -1.318   1.099  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.265   0.514  -1.319  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.066   0.829   0.234  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.353   1.949  -0.560  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.089   1.743   1.148  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.173   0.800   0.174  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.282  -0.085   1.463  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3
CONECT    3    4    8    9
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6   14   15
END
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SMILES for #<Metabolite:0x00007fdb4400e5c0>

C1CCN=CC1
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INCHI for #<Metabolite:0x00007fdb4400e5c0>

InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2
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Synonyms
ValueSource
Delta(1)-PiperideineChEBI
PiperideineChEBI
Δ(1)-piperideineGenerator
Molecular FormulaC5H9N
Average Mass83.134
Monoisotopic Mass83.073499294
IUPAC Name2,3,4,5-tetrahydropyridine
Traditional Namepiperideine
CAS Registry NumberNot Available
SMILES
C1CCN=CC1
InChI Identifier
InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2
InChI KeyDWKUKQRKVCMOLP-UHFFFAOYSA-N