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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:14 UTC

Update Date

2021-09-26 22:52:08 UTC

HMDB ID

HMDB0244409

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate

Description

Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate, also known as diludin or 2,6-dimethyl-3,5-dicarbethoxy-1,4-dihydropyridine, belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244409
     RDKit          3D
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.0833    1.5615   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.4988    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -0.2161    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.4590    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.7223    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -0.1937    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.4861    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -2.3175   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -2.1081    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.3680    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -2.0792    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.0787    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    0.7244    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.9629    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.1849    0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837    0.8609    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    1.9289   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.6488    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.4096   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.5782   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    1.4891   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    1.0041    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -0.1857    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -2.0321   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -3.3904   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -2.3363    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -3.1201   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -1.9495    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -3.1678   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -1.6541   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    1.2808    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.0951    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    2.6529    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    2.5340   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    1.5370   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    1.4020   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.1481    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
M  END


  Mrv1652309102123342D          

 18 18  0  0  0  0            999 V2000
    2.1434    3.7125    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    2.4750    0.0000 O   0  0  0  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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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    0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244409

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3

> <INCHI_KEY>
LJXTYJXBORAIHX-UHFFFAOYSA-N

> <FORMULA>
C13H19NO4

> <MOLECULAR_WEIGHT>
253.298

> <EXACT_MASS>
253.131408096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.621233367202073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.1683029326666678

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.642800730433304

> <JCHEM_PKA_STRONGEST_BASIC>
-6.624875660108257

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
69.6936

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etidin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244409
     RDKit          3D
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.0833    1.5615   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.4988    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -0.2161    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.4590    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.7223    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -0.1937    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.4861    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -2.3175   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -2.1081    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.3680    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -2.0792    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.0787    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    0.7244    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.9629    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.1849    0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837    0.8609    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    1.9289   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.6488    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.4096   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.5782   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    1.4891   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    1.0041    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -0.1857    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -2.0321   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -3.3904   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -2.3363    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -3.1201   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -1.9495    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -3.1678   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -1.6541   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    1.2808    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.0951    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    2.6529    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    2.5340   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    1.5370   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    1.4020   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.1481    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    9                                                            
CONECT   18    7                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0244409
HETATM    1  C1  UNL     1       5.083   1.562  -0.750  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.997   0.499   0.315  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.767  -0.216   0.244  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.575   0.459   0.391  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.612   1.722   0.588  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.258  -0.194   0.333  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.221  -1.486   0.131  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.438  -2.317  -0.041  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.048  -2.108   0.077  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.248  -1.368   0.234  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.560  -2.079   0.167  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.227  -0.079   0.436  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.427   0.724   0.603  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.334   1.963   0.795  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.671   0.185   0.561  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.884   0.861   0.709  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.117   1.929  -0.314  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.062   0.649   0.506  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.234   1.410  -1.456  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.033   2.578  -0.323  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.065   1.489  -1.281  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.042   1.004   1.310  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.856  -0.186   0.216  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.006  -2.032  -0.939  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.119  -3.390  -0.220  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.105  -2.336   0.827  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.115  -3.120  -0.080  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.084  -1.950   1.111  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.397  -3.168  -0.064  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.131  -1.654  -0.678  1.00  0.00           H  
HETATM   31  H13 UNL     1      -5.037   1.281   1.721  1.00  0.00           H  
HETATM   32  H14 UNL     1      -5.703   0.095   0.575  1.00  0.00           H  
HETATM   33  H15 UNL     1      -5.863   2.653   0.128  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.221   2.534  -0.544  1.00  0.00           H  
HETATM   35  H17 UNL     1      -5.620   1.537  -1.227  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.048   1.402  -0.310  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.165   1.148   1.510  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   18
CONECT    7    8    9
CONECT    8   24   25   26
CONECT    9   10   27
CONECT   10   11   12   12
CONECT   11   28   29   30
CONECT   12   13   18
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   31   32
CONECT   17   33   34   35
CONECT   18   36   37
END

HMDB0244409
     RDKit          3D
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.0833    1.5615   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.4988    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -0.2161    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.4590    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.7223    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -0.1937    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.4861    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -2.3175   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -2.1081    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.3680    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -2.0792    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.0787    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    0.7244    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.9629    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.1849    0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837    0.8609    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    1.9289   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.6488    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.4096   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.5782   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    1.4891   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    1.0041    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -0.1857    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -2.0321   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -3.3904   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -2.3363    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -3.1201   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -1.9495    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -3.1678   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -1.6541   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    1.2808    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.0951    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    2.6529    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    2.5340   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    1.5370   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    1.4020   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.1481    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid	Generator
3,5-Diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid	HMDB
2,6-Dimethyl-3,5-dicarbethoxy-1,4-dihydropyridine	HMDB
2,6-Dimethyl-3,5-diethoxycarbonyl-1,4-dihydropyridine	HMDB
DM-DEOC-DHP	HMDB
Diethone	HMDB
Diludin	HMDB
Diludine	HMDB
Ethidin	HMDB
Etidin	HMDB

Chemical Formula

C₁₃H₁₉NO₄

Average Molecular Weight

253.298

Monoisotopic Molecular Weight

253.131408096

IUPAC Name

3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

etidin

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC(C)=C(C1)C(=O)OCC

InChI Identifier

InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3

InChI Key

LJXTYJXBORAIHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Secondary amine
Azacycle
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.94	ALOGPS
logP	1.17	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	69.69 m³·mol⁻¹	ChemAxon
Polarizability	27.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.644	30932474
DeepCCS	[M-H]-	161.286	30932474
DeepCCS	[M-2H]-	194.387	30932474
DeepCCS	[M+Na]+	169.738	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate	CCOC(=O)C1=C(C)NC(C)=C(C1)C(=O)OCC	2720.9	Standard polar	33892256
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate	CCOC(=O)C1=C(C)NC(C)=C(C1)C(=O)OCC	1886.6	Standard non polar	33892256
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate	CCOC(=O)C1=C(C)NC(C)=C(C1)C(=O)OCC	1942.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1	1983.5	Semi standard non polar	33892256
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1	1788.7	Standard non polar	33892256
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1	2464.0	Standard polar	33892256
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1	2151.3	Semi standard non polar	33892256
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1	2004.7	Standard non polar	33892256
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1	2541.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0059-7960000000-4f74f1fe07c2d6e29092	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate 10V, Positive-QTOF	splash10-0udi-0090000000-0ad564cfc35447151de3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate 20V, Positive-QTOF	splash10-0w39-0960000000-e122b16bf4157cc380ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate 40V, Positive-QTOF	splash10-06s9-0910000000-2e3938989d8dea59b326	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate 10V, Negative-QTOF	splash10-0udi-0090000000-9cc32fa9758b251a3052	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate 20V, Negative-QTOF	splash10-0ue9-0960000000-a3d8b0ae6580c71d60f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate 40V, Negative-QTOF	splash10-0a4i-0900000000-2515580d016f025c3321	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70849

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate (HMDB0244409)

MOL for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

3D MOL for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

3D SDF for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

3D-SDF for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

PDB for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

3D PDB for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

SMILES for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

INCHI for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

Structure for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

3D Structure for HMDB0244409 (Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra