Showing metabocard for 2-methylpyridine (MMDBc0033484)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:34 UTC
Update Date2024-04-30 20:10:26 UTC
Metabolite IDMMDBc0033484
Metabolite Identification
Common Name2-methylpyridine
Description2-Methylpyridine, also known as alpha-picoline or 2-mepy, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 2-Methylpyridine, or 2-picoline, is the compound described with formula C6H7N. 2-Methylpyridine is a colorless liquid that has an unpleasant odor similar to pyridine. 2-Methylpyridine is a very strong basic compound (based on its pKa). 2-Methylpyridine is a bitter and sweat tasting compound. Outside of the human body, 2-Methylpyridine has been detected, but not quantified in, corns and tea. This could make 2-methylpyridine a potential biomarker for the consumption of these foods. Pyridines including 2-Methylpyridine are most crudely prepared by the reaction of acetylene and hydrogen cyanide.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f4704e4f910>


  Mrv1652304272018112D          

  7  7  0  0  0  0            999 V2000
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f4704e4f910>

HMDB0061888
     RDKit          3D
2-Methylpyridine
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.2468   -0.0370   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.1097   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -1.0017    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.9171    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    0.3254    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.4316   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.3093   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.4520   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.7824    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.9033    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -1.9748    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.7988    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.4746    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    2.4100   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007f4704e4f910>


  Mrv1652304272018112D          

  7  7  0  0  0  0            999 V2000
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033484

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3

> <INCHI_KEY>
BSKHPKMHTQYZBB-UHFFFAOYSA-N

> <FORMULA>
C6H7N

> <MOLECULAR_WEIGHT>
93.1265

> <EXACT_MASS>
93.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.384814328327693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpyridine

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.8869435579999998

> <ALOGPS_LOGS>
0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.8116853236678585

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
28.492599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f4704e4f910>

HMDB0061888
     RDKit          3D
2-Methylpyridine
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.2468   -0.0370   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.1097   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -1.0017    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.9171    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    0.3254    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.4316   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.3093   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.4520   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.7824    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.9033    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -1.9748    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.7988    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.4746    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    2.4100   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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PDB for #<Metabolite:0x00007f4704e4f910>

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    1    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007f4704e4f910>

COMPND    HMDB0061888
HETATM    1  C1  UNL     1       2.247  -0.037  -0.062  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.761   0.110  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.048  -1.002   0.038  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.430  -0.917   0.071  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.029   0.325   0.036  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.195   1.432  -0.031  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.149   1.309  -0.061  1.00  0.00           N  
HETATM    8  H1  UNL     1       2.591  -0.452  -1.043  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.596  -0.782   0.707  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.754   0.903   0.186  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.448  -1.975   0.064  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.058  -1.799   0.123  1.00  0.00           H  
HETATM   13  H6  UNL     1      -3.103   0.475   0.058  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.684   2.410  -0.057  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    7   14
END
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SMILES for #<Metabolite:0x00007f4704e4f910>

CC1=CC=CC=N1
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INCHI for #<Metabolite:0x00007f4704e4f910>

InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
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Synonyms
ValueSource
2-MepyChEBI
2-PicolineChEBI
alpha-PicolineChEBI
O-MethylpyridineChEBI
O-PicolineChEBI
a-PicolineGenerator
Α-picolineGenerator
2-Picolinium bromideMeSH
Molecular FormulaC6H7N
Average Mass93.1265
Monoisotopic Mass93.057849229
IUPAC Name2-methylpyridine
Traditional Nameα-methylpyridine
CAS Registry Number109-06-8
SMILES
CC1=CC=CC=N1
InChI Identifier
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
InChI KeyBSKHPKMHTQYZBB-UHFFFAOYSA-N