Hmdb loader

Showing metabocard for 2-Methyl-6-(phenylethynyl)pyridine (HMDB0254915)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:23:54 UTC
Update Date2021-09-26 23:09:21 UTC
HMDB IDHMDB0254915
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-6-(phenylethynyl)pyridine
Description2-Methyl-6-(phenylethynyl)pyridine, also known as MPEP, 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. Based on a literature review a significant number of articles have been published on 2-Methyl-6-(phenylethynyl)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-6-(phenylethynyl)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-6-(phenylethynyl)pyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254915 (2-Methyl-6-(phenylethynyl)pyridine)

  Mrv1652309112116242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254915 (2-Methyl-6-(phenylethynyl)pyridine)

HMDB0254915
     RDKit          3D
2-Methyl-6-(phenylethynyl)pyridine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.6990    1.2724   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.2045   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.0510    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035   -2.0881    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -1.7932    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.5354    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -0.2629    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -0.0318    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.2332    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.0981    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    0.1686    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696    0.7704   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    1.1198   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    0.8366   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.4297   -0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    1.9863   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    0.8739   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    1.8735    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -1.2607    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -3.0784    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -2.5915    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.5716    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -0.0892    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    0.9826   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    1.5930   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.1075   -1.9170 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  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0254915 (2-Methyl-6-(phenylethynyl)pyridine)

  Mrv1652309112116242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254915

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=N1)C#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3

> <INCHI_KEY>
NEWKHUASLBMWRE-UHFFFAOYSA-N

> <FORMULA>
C14H11N

> <MOLECULAR_WEIGHT>
193.249

> <EXACT_MASS>
193.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.773187447913536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-(2-phenylethynyl)pyridine

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.393863240333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7566233039300148

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
55.957200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MPEP

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254915 (2-Methyl-6-(phenylethynyl)pyridine)

HMDB0254915
     RDKit          3D
2-Methyl-6-(phenylethynyl)pyridine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.6990    1.2724   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.2045   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.0510    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035   -2.0881    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -1.7932    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.5354    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -0.2629    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -0.0318    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.2332    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.0981    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    0.1686    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696    0.7704   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    1.1198   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    0.8366   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.4297   -0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    1.9863   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    0.8739   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    1.8735    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -1.2607    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -3.0784    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -2.5915    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.5716    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -0.0892    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    0.9826   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    1.5930   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.1075   -1.9170 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  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0254915 (2-Methyl-6-(phenylethynyl)pyridine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0254915 (2-Methyl-6-(phenylethynyl)pyridine)

COMPND    HMDB0254915
HETATM    1  C1  UNL     1      -4.699   1.272  -0.385  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.702   0.205  -0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.173  -1.051   0.206  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.303  -2.088   0.476  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.950  -1.793   0.417  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.473  -0.535   0.106  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.049  -0.263   0.053  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.137  -0.032   0.029  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.545   0.233   0.016  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.386  -0.098   1.085  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.730   0.169   1.042  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.270   0.770  -0.063  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.483   1.120  -1.149  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.116   0.837  -1.080  1.00  0.00           C  
HETATM   15  N1  UNL     1      -2.376   0.430  -0.147  1.00  0.00           N  
HETATM   16  H1  UNL     1      -4.341   1.986  -1.167  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.653   0.874  -0.734  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.824   1.874   0.542  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.230  -1.261   0.247  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.663  -3.078   0.721  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.271  -2.592   0.625  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.971  -0.572   1.958  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.358  -0.089   1.863  1.00  0.00           H  
HETATM   24  H9  UNL     1       6.319   0.983  -0.105  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.875   1.593  -2.031  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.518   1.107  -1.917  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   15   15
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   26
END
Download

SMILES for HMDB0254915 (2-Methyl-6-(phenylethynyl)pyridine)

CC1=CC=CC(=N1)C#CC1=CC=CC=C1
Download

INCHI for HMDB0254915 (2-Methyl-6-(phenylethynyl)pyridine)

InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Methyl-2-(phenylethynyl)pyridineChEBI
MPEPChEBI
MPEP CPDHMDB
Chemical FormulaC14H11N
Average Molecular Weight193.249
Monoisotopic Molecular Weight193.089149358
IUPAC Name2-methyl-6-(2-phenylethynyl)pyridine
Traditional NameMPEP
CAS Registry NumberNot Available
SMILES
CC1=CC=CC(=N1)C#CC1=CC=CC=C1
InChI Identifier
InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
InChI KeyNEWKHUASLBMWRE-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2291589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methyl-6-(phenylethynyl)pyridine
METLIN IDNot Available
PubChem Compound3025961
PDB IDNot Available
ChEBI ID64159
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]