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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:11:52 UTC

Update Date

2021-09-26 23:08:58 UTC

HMDB ID

HMDB0254753

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Miroprofen

Description

Miroprofen, also known as Y 9213, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Miroprofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Miroprofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Miroprofen 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

HMDB0254753
     RDKit          3D
Miroprofen
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.4731    1.2234    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.6387    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.7187    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -0.9702   -0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -1.7396    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.5261   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2033    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.3699    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.2022   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    0.0444   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.6407    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.5690    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.0423    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.8204   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -0.0673   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    0.4103   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.1710   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    0.5390   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    0.9282   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.0878   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    2.1835    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.5356    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.4416    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.2867   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -2.6721    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.6622    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.9481    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.1646    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588   -1.6320    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -1.2062    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    0.1403   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.0075   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.4026   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.6579   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20  6  1  0
 18 10  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
M  END


  Mrv1652309112116122D          

 20 22  0  0  0  0            999 V2000
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 O   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254753

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20)

> <INCHI_KEY>
OJGQFYYLKNCIJD-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O2

> <MOLECULAR_WEIGHT>
266.3

> <EXACT_MASS>
266.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.22075896602709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{imidazo[1,2-a]pyridin-2-yl}phenyl)propanoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
1.5653164171312701

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.108068903080773

> <JCHEM_PKA_STRONGEST_BASIC>
5.894172197962195

> <JCHEM_POLAR_SURFACE_AREA>
54.60000000000001

> <JCHEM_REFRACTIVITY>
76.5827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miroprofen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254753
     RDKit          3D
Miroprofen
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.4731    1.2234    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.6387    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.7187    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -0.9702   -0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -1.7396    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.5261   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2033    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.3699    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.2022   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    0.0444   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.6407    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.5690    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.0423    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.8204   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -0.0673   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    0.4103   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.1710   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    0.5390   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    0.9282   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.0878   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    2.1835    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.5356    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.4416    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.2867   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -2.6721    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.6622    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.9481    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.1646    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588   -1.6320    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -1.2062    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    0.1403   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.0075   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.4026   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.6579   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20  6  1  0
 18 10  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  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      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.940  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.250   0.031   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.940   1.365   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    9                                                       
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0254753
HETATM    1  C1  UNL     1      -4.473   1.223   1.506  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.221   0.639   0.136  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.800  -0.719   0.005  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.638  -0.970  -0.895  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.438  -1.740   0.864  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.753   0.526  -0.033  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.056  -0.203   0.925  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.692  -0.370   0.861  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.003   0.202  -0.182  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.452   0.044  -0.280  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.295  -0.641   0.576  1.00  0.00           C  
HETATM   12  N1  UNL     1       3.575  -0.569   0.165  1.00  0.00           N  
HETATM   13  C10 UNL     1       4.750  -1.042   0.617  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.954  -0.820  -0.007  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.950  -0.067  -1.164  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.744   0.410  -1.616  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.543   0.171  -0.966  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.277   0.539  -1.234  1.00  0.00           N  
HETATM   19  C15 UNL     1      -0.669   0.928  -1.140  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.058   1.088  -1.060  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.020   2.183   1.460  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.044   0.536   2.158  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.524   1.442   2.057  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.612   1.287  -0.684  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.203  -2.672   0.552  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.575  -0.662   1.755  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.212  -0.948   1.637  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.946  -1.165   1.464  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.759  -1.632   1.522  1.00  0.00           H  
HETATM   30  H10 UNL     1       6.903  -1.206   0.363  1.00  0.00           H  
HETATM   31  H11 UNL     1       6.877   0.140  -1.702  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.710   1.007  -2.526  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.179   1.403  -1.985  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.573   1.658  -1.815  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    6   24
CONECT    3    4    4    5
CONECT    5   25
CONECT    6    7    7   20
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   19
CONECT   10   11   11   18
CONECT   11   12   28
CONECT   12   13   17
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17   32
CONECT   17   18   18
CONECT   19   20   20   33
CONECT   20   34
END

HMDB0254753
     RDKit          3D
Miroprofen
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.4731    1.2234    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.6387    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.7187    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -0.9702   -0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -1.7396    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.5261   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2033    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.3699    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.2022   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    0.0444   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.6407    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.5690    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.0423    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.8204   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -0.0673   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    0.4103   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.1710   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    0.5390   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    0.9282   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.0878   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    2.1835    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.5356    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.4416    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.2867   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -2.6721    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.6622    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.9481    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.1646    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588   -1.6320    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -1.2062    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    0.1403   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.0075   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.4026   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.6579   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20  6  1  0
 18 10  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(p-(2-Imidazo(1,2-a)pyridyl)phenyl)propionic acid	ChEBI
4-Imidazo(1,2-a)pyridin-2-yl-alpha-methylbenzeneacetic acid	ChEBI
Miroprofene	ChEBI
Miroprofeno	ChEBI
Miroprofenum	ChEBI
p-Imidazo(1,2-a)pyridin-2-ylhydratropic acid	ChEBI
Y 9213	ChEBI
Y-9213	ChEBI
2-(p-(2-Imidazo(1,2-a)pyridyl)phenyl)propionate	Generator
4-Imidazo(1,2-a)pyridin-2-yl-a-methylbenzeneacetate	Generator
4-Imidazo(1,2-a)pyridin-2-yl-a-methylbenzeneacetic acid	Generator
4-Imidazo(1,2-a)pyridin-2-yl-alpha-methylbenzeneacetate	Generator
4-Imidazo(1,2-a)pyridin-2-yl-α-methylbenzeneacetate	Generator
4-Imidazo(1,2-a)pyridin-2-yl-α-methylbenzeneacetic acid	Generator
p-Imidazo(1,2-a)pyridin-2-ylhydratropate	Generator
2-(4-(2-Imidazo(1,2-a)pyridyl)phenyl)propionic acid	MeSH

Chemical Formula

C₁₆H₁₄N₂O₂

Average Molecular Weight

266.3

Monoisotopic Molecular Weight

266.105527699

IUPAC Name

2-(4-{imidazo[1,2-a]pyridin-2-yl}phenyl)propanoic acid

Traditional Name

miroprofen

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1

InChI Identifier

InChI=1S/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20)

InChI Key

OJGQFYYLKNCIJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

2-phenylpropanoic-acid
4-phenylimidazole
5-phenylimidazole
P-cymene
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Imidazo[1,2-a]pyridine
Imidazopyridine
Monocyclic benzene moiety
Benzenoid
Pyridine
N-substituted imidazole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:76249 )
imidazopyridine (CHEBI:76249 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.99	ALOGPS
logP	1.57	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	5.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.58 m³·mol⁻¹	ChemAxon
Polarizability	29.22 Å³	ChemAxon
Number of Rings	3	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]+	161.337	30932474
DeepCCS	[M-H]-	158.942	30932474
DeepCCS	[M-2H]-	191.826	30932474
DeepCCS	[M+Na]+	167.374	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Miroprofen	CC(C(O)=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1	3706.8	Standard polar	33892256
Miroprofen	CC(C(O)=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1	2486.1	Standard non polar	33892256
Miroprofen	CC(C(O)=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1	2762.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Miroprofen GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2390000000-460924edf53dbe268b54	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miroprofen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miroprofen GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miroprofen GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Miroprofen 10V, Positive-QTOF	splash10-014j-0090000000-1c78fb3fa225d385c48d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miroprofen 20V, Positive-QTOF	splash10-00di-0090000000-b01dd019c4b19a90d1bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miroprofen 40V, Positive-QTOF	splash10-00dl-3890000000-f1ed8dfba7d5b442f020	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miroprofen 10V, Negative-QTOF	splash10-00di-0090000000-0276a6c300a3aaccff93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miroprofen 20V, Negative-QTOF	splash10-00di-0090000000-dc6da4c75e716925c781	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miroprofen 40V, Negative-QTOF	splash10-0006-0950000000-6b79be29755b20373d1f	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

61997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Miroprofen

METLIN ID

Not Available

PubChem Compound

68752

PDB ID

Not Available

ChEBI ID

76249

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 Miroprofen (HMDB0254753)

MOL for HMDB0254753 (Miroprofen)

3D MOL for HMDB0254753 (Miroprofen)

3D SDF for HMDB0254753 (Miroprofen)

3D-SDF for HMDB0254753 (Miroprofen)

PDB for HMDB0254753 (Miroprofen)

3D PDB for HMDB0254753 (Miroprofen)

SMILES for HMDB0254753 (Miroprofen)

INCHI for HMDB0254753 (Miroprofen)

Structure for HMDB0254753 (Miroprofen)

3D Structure for HMDB0254753 (Miroprofen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra