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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:05:54 UTC

Update Date

2021-09-26 23:08:53 UTC

HMDB ID

HMDB0254709

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Midaglizole

Description

Midaglizole belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on Midaglizole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Midaglizole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Midaglizole 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

HMDB0254709
     RDKit          3D
Midaglizole
 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.6976    3.2152    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    2.4396    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    1.1824    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.6791   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.6566   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.0239    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.0392    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.6675    1.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    1.5098    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9537   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.2631   -0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -1.6396   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -2.0021   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -2.9031   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -3.4389    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -3.0697    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -2.1956    0.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    1.4652   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.7031   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    4.1817    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    2.8386    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.6606    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.7628   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -1.0546    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -2.0603    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.5839    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.3652    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.8362   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    0.2818   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.0232   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.5699   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -3.1834   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -4.1391    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -3.4992    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    1.0605   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    3.3273   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19  1  1  0
 11  7  1  0
 17 12  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
M  END

  Mrv1652309112116062D          

 19 21  0  0  0  0            999 V2000
   -0.9097   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254709

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C(C1=CC=CC=C1)C1=CC=CC=N1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3/c1-2-6-13(7-3-1)14(12-16-18-10-11-19-16)15-8-4-5-9-17-15/h1-9,14H,10-12H2,(H,18,19)

> <INCHI_KEY>
TYZQFNOLWJGHRZ-UHFFFAOYSA-N

> <FORMULA>
C16H17N3

> <MOLECULAR_WEIGHT>
251.333

> <EXACT_MASS>
251.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.990777393154453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4,5-dihydro-1H-imidazol-2-yl)-1-phenylethyl]pyridine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
1.9812426436666664

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.555102947496698

> <JCHEM_POLAR_SURFACE_AREA>
37.28

> <JCHEM_REFRACTIVITY>
75.75910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4,5-dihydro-1H-imidazol-2-yl)-1-phenylethyl]pyridine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254709
     RDKit          3D
Midaglizole
 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.6976    3.2152    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    2.4396    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    1.1824    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.6791   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.6566   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.0239    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.0392    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.6675    1.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    1.5098    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9537   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.2631   -0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -1.6396   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -2.0021   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -2.9031   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -3.4389    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -3.0697    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -2.1956    0.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    1.4652   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.7031   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    4.1817    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    2.8386    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.6606    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.7628   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -1.0546    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -2.0603    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.5839    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.3652    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.8362   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    0.2818   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.0232   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.5699   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -3.1834   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -4.1391    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -3.4992    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    1.0605   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    3.3273   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19  1  1  0
 11  7  1  0
 17 12  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
M  END

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      -1.698  -2.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.238  -2.715   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.714  -1.250   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.468  -0.345   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.222  -1.250   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.468   1.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.802   1.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.802   3.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.136   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.136   5.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.136   1.195   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.136  -0.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.469  -1.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.803  -0.345   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.803   1.195   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -6.469   1.965   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0254709
HETATM    1  C1  UNL     1      -1.698   3.215   0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.129   2.440   1.384  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.604   1.182   1.075  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.633   0.679  -0.196  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.065  -0.657  -0.480  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.068  -1.024   0.417  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.204  -0.039   0.298  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.675   0.667   1.256  1.00  0.00           N  
HETATM    9  C8  UNL     1       3.749   1.510   0.838  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.150   0.954  -0.509  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.939   0.263  -0.880  1.00  0.00           N  
HETATM   12  C10 UNL     1      -1.182  -1.640  -0.246  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.037  -2.002  -1.267  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.060  -2.903  -1.051  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.214  -3.439   0.214  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.360  -3.070   1.213  1.00  0.00           C  
HETATM   17  N3  UNL     1      -1.384  -2.196   0.962  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.209   1.465  -1.181  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.726   2.703  -0.876  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.114   4.182   0.585  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.105   2.839   2.393  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.180   0.661   1.933  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.189  -0.763  -1.563  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.746  -1.055   1.469  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.443  -2.060   0.202  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.468   2.584   0.774  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.571   1.365   1.594  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.351   1.836  -1.168  1.00  0.00           H  
HETATM   29  H10 UNL     1       5.027   0.282  -0.443  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.644   0.023  -1.835  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.896  -1.570  -2.247  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.719  -3.183  -1.835  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.000  -4.139   0.404  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.496  -3.499   2.195  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.229   1.061  -2.183  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.183   3.327  -1.657  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   21
CONECT    3    4    4   22
CONECT    4    5   18
CONECT    5    6   12   23
CONECT    6    7   24   25
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   30
CONECT   12   13   13   17
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   18   19   19   35
CONECT   19   36
END

HMDB0254709
     RDKit          3D
Midaglizole
 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.6976    3.2152    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    2.4396    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    1.1824    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.6791   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.6566   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.0239    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.0392    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.6675    1.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    1.5098    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9537   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.2631   -0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -1.6396   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -2.0021   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -2.9031   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -3.4389    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -3.0697    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -2.1956    0.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    1.4652   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.7031   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    4.1817    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    2.8386    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.6606    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.7628   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -1.0546    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -2.0603    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.5839    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.3652    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.8362   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    0.2818   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.0232   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.5699   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -3.1834   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -4.1391    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -3.4992    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    1.0605   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    3.3273   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19  1  1  0
 11  7  1  0
 17 12  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phenylethyl)pyridine dihydrochloride sesquihydrate	HMDB
Midaglizole dihydrochloride	HMDB

Chemical Formula

C₁₆H₁₇N₃

Average Molecular Weight

251.333

Monoisotopic Molecular Weight

251.142247559

IUPAC Name

2-[2-(4,5-dihydro-1H-imidazol-2-yl)-1-phenylethyl]pyridine

Traditional Name

2-[2-(4,5-dihydro-1H-imidazol-2-yl)-1-phenylethyl]pyridine

CAS Registry Number

Not Available

SMILES

C(C(C1=CC=CC=C1)C1=CC=CC=N1)C1=NCCN1

InChI Identifier

InChI=1S/C16H17N3/c1-2-6-13(7-3-1)14(12-16-18-10-11-19-16)15-8-4-5-9-17-15/h1-9,14H,10-12H2,(H,18,19)

InChI Key

TYZQFNOLWJGHRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Pyridine
Benzenoid
Imidolactam
2-imidazoline
Heteroaromatic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Amidine
Carboxylic acid amidine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3	ALOGPS
logP	1.98	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	10.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.76 m³·mol⁻¹	ChemAxon
Polarizability	27.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.41	30932474
DeepCCS	[M-H]-	154.014	30932474
DeepCCS	[M-2H]-	187.037	30932474
DeepCCS	[M+Na]+	162.346	30932474
AllCCS	[M+H]+	159.3	32859911
AllCCS	[M+H-H2O]+	155.2	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	164.1	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	164.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Midaglizole	C(C(C1=CC=CC=C1)C1=CC=CC=N1)C1=NCCN1	3286.7	Standard polar	33892256
Midaglizole	C(C(C1=CC=CC=C1)C1=CC=CC=N1)C1=NCCN1	2230.8	Standard non polar	33892256
Midaglizole	C(C(C1=CC=CC=C1)C1=CC=CC=N1)C1=NCCN1	2315.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Midaglizole,1TMS,isomer #1	C[Si](C)(C)N1CCN=C1CC(C1=CC=CC=C1)C1=CC=CC=N1	2321.7	Semi standard non polar	33892256
Midaglizole,1TMS,isomer #1	C[Si](C)(C)N1CCN=C1CC(C1=CC=CC=C1)C1=CC=CC=N1	2336.2	Standard non polar	33892256
Midaglizole,1TMS,isomer #1	C[Si](C)(C)N1CCN=C1CC(C1=CC=CC=C1)C1=CC=CC=N1	3344.1	Standard polar	33892256
Midaglizole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1CC(C1=CC=CC=C1)C1=CC=CC=N1	2536.0	Semi standard non polar	33892256
Midaglizole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1CC(C1=CC=CC=C1)C1=CC=CC=N1	2530.9	Standard non polar	33892256
Midaglizole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1CC(C1=CC=CC=C1)C1=CC=CC=N1	3448.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Midaglizole GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-2930000000-17ce4ebedac3a6fa81b6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Midaglizole 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 - Midaglizole 10V, Positive-QTOF	splash10-0udi-0090000000-ac7a133d26003d04a7a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midaglizole 20V, Positive-QTOF	splash10-0ue9-0690000000-645c018c97d5339576cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midaglizole 40V, Positive-QTOF	splash10-001i-3900000000-85c447f050345f6c3d1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midaglizole 10V, Negative-QTOF	splash10-0udi-0090000000-e207594358f00dd0fed5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midaglizole 20V, Negative-QTOF	splash10-0gb9-9760000000-c9d2edf984c2f703f988	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Midaglizole 40V, Negative-QTOF	splash10-0gb9-2900000000-dba7b9f68cb0af82d47d	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

62096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68864

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 Midaglizole (HMDB0254709)

MOL for HMDB0254709 (Midaglizole)

3D MOL for HMDB0254709 (Midaglizole)

3D SDF for HMDB0254709 (Midaglizole)

3D-SDF for HMDB0254709 (Midaglizole)

PDB for HMDB0254709 (Midaglizole)

3D PDB for HMDB0254709 (Midaglizole)

SMILES for HMDB0254709 (Midaglizole)

INCHI for HMDB0254709 (Midaglizole)

Structure for HMDB0254709 (Midaglizole)

3D Structure for HMDB0254709 (Midaglizole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra