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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:25:06 UTC

Update Date

2021-09-26 23:12:47 UTC

HMDB ID

HMDB0256831

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propoxate

Description

propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group. Based on a literature review very few articles have been published on propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propoxate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propoxate 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

HMDB0256831
     RDKit          3D
Propoxate
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.2160   -0.4037   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.5302   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.7295   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.5363    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.2042    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.0591    2.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.0164    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -0.3175    3.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.3952    3.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.1190    2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    0.1347    1.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.4682    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.9491    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -0.0921   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.3579   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.8786   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.1545   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    0.1109   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    0.6300    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -0.4346   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290   -1.2978   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980    0.4916   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.8676    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -1.3544   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.9943   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    1.5838   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.4711    4.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.1028    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -0.0089   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    2.4263    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.3976   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    2.1131   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -1.9139   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -2.8723   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -1.5835   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    0.6820    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    1.6285    0.5731 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11  7  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv1572004221607032D          

 19 20  0  0  0  0            999 V2000
    3.3103    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5486    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056    2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    3.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826    3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    4.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    3.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256831

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3

> <INCHI_KEY>
LKGPZAQFNYKISK-UHFFFAOYSA-N

> <FORMULA>
C15H18N2O2

> <MOLECULAR_WEIGHT>
258.321

> <EXACT_MASS>
258.136827828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.294842549456707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.0223084379999996

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.544129243567272

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
74.1163

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl 3-(1-phenylethyl)imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256831
     RDKit          3D
Propoxate
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.2160   -0.4037   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.5302   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.7295   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.5363    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.2042    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.0591    2.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.0164    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -0.3175    3.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.3952    3.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.1190    2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    0.1347    1.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.4682    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.9491    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -0.0921   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.3579   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.8786   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.1545   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    0.1109   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    0.6300    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -0.4346   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290   -1.2978   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980    0.4916   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.8676    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -1.3544   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.9943   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    1.5838   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.4711    4.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.1028    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -0.0089   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    2.4263    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.3976   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    2.1131   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -1.9139   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -2.8723   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -1.5835   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    0.6820    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    1.6285    0.5731 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11  7  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.179   5.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.430   3.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.513   6.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.969   2.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.648   4.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.824   1.834   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.184   4.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.359   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.847   5.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.009   7.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.285   6.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.575   4.292   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.039   3.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.848   6.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.514   5.655   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      14.515   8.277   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      14.254   5.799   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      11.514   4.115   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.180   6.425   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9    3   19                                                       
CONECT   10   14   16                                                       
CONECT   11   16   17                                                       
CONECT   12    2   13   17                                                  
CONECT   13    7    8   12                                                  
CONECT   14   10   15   17                                                  
CONECT   15   14   18   19                                                  
CONECT   16   10   11                                                       
CONECT   17   11   12   14                                                  
CONECT   18   15                                                            
CONECT   19    9   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0256831
HETATM    1  C1  UNL     1       5.216  -0.404  -1.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.932  -0.530  -0.701  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.133   0.730  -0.693  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.955   0.536   0.060  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.897   0.204   1.397  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.981   0.059   2.013  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.641   0.016   2.117  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.512  -0.318   3.459  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.791  -0.395   3.734  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.452  -0.119   2.602  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.593   0.135   1.604  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.956   0.468   0.250  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.034   1.949   0.013  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.312  -0.092  -0.068  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.452  -1.358  -0.600  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.695  -1.879  -0.894  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.847  -1.154  -0.669  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.713   0.111  -0.138  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.467   0.630   0.156  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.044  -0.435  -2.591  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.829  -1.298  -1.248  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.798   0.492  -1.232  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.234  -0.868   0.309  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.358  -1.354  -1.160  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.913   0.994  -1.744  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.720   1.584  -0.288  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.365  -0.471   4.103  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.551  -0.103   2.505  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.266  -0.009  -0.493  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.481   2.426   0.907  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.064   2.398  -0.281  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.727   2.113  -0.838  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.526  -1.914  -0.770  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.775  -2.872  -1.310  1.00  0.00           H  
HETATM   35  H16 UNL     1      -5.820  -1.583  -0.908  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.613   0.682   0.040  1.00  0.00           H  
HETATM   37  H18 UNL     1      -3.394   1.629   0.573  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   11
CONECT    8    9   27
CONECT    9   10   10
CONECT   10   11   28
CONECT   11   12
CONECT   12   13   14   29
CONECT   13   30   31   32
CONECT   14   15   15   19
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   19   37
END

HMDB0256831
     RDKit          3D
Propoxate
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.2160   -0.4037   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.5302   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.7295   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.5363    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.2042    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.0591    2.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.0164    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -0.3175    3.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.3952    3.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.1190    2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    0.1347    1.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.4682    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.9491    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -0.0921   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.3579   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.8786   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.1545   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    0.1109   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    0.6300    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -0.4346   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290   -1.2978   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980    0.4916   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.8676    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -1.3544   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.9943   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    1.5838   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.4711    4.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.1028    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -0.0089   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    2.4263    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.3976   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    2.1131   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -1.9139   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -2.8723   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -1.5835   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    0.6820    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    1.6285    0.5731 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11  7  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid	Generator
R-7464Propoxate	ChEMBL
R-7464Propoxic acid	Generator
Propyl 3-(1-phenylethyl)imidazole-4-carboxylic acid	Generator
Propoxate	MeSH
Propoxate monohydrochloride, (+-) isomer	MeSH
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate	MeSH
Propoxate monohydrochloride	MeSH

Chemical Formula

C₁₅H₁₈N₂O₂

Average Molecular Weight

258.321

Monoisotopic Molecular Weight

258.136827828

IUPAC Name

propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

Traditional Name

propyl 3-(1-phenylethyl)imidazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3

InChI Key

LKGPZAQFNYKISK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Carbonylimidazoles

Alternative Parents

Substituents

Imidazole-4-carbonyl group
Monocyclic benzene moiety
Benzenoid
N-substituted imidazole
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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)

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	3.39	ALOGPS
logP	3.02	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	4.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.12 m³·mol⁻¹	ChemAxon
Polarizability	28.29 Å³	ChemAxon
Number of Rings	2	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]+	164.232	30932474
DeepCCS	[M-H]-	161.875	30932474
DeepCCS	[M-2H]-	194.761	30932474
DeepCCS	[M+Na]+	170.326	30932474
AllCCS	[M+H]+	162.2	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	165.6	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	165.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propoxate	CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1	2572.9	Standard polar	33892256
Propoxate	CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1	1899.4	Standard non polar	33892256
Propoxate	CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1	2027.6	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 - Propoxate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-3910000000-7d2a8663e9f91962f9d3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propoxate 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 - Propoxate 10V, Positive-QTOF	splash10-0a4i-3390000000-ee8a095b9e90d996a5fc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxate 20V, Positive-QTOF	splash10-0006-9620000000-69ad09f574a3ab4e1b2c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxate 40V, Positive-QTOF	splash10-052f-9700000000-e2a30d8785e1af187434	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxate 10V, Negative-QTOF	splash10-0a4j-2790000000-e562dd044c08c7e615dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxate 20V, Negative-QTOF	splash10-0601-3940000000-dfb6007bbc3cc9be5ddd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxate 40V, Negative-QTOF	splash10-015c-9200000000-0ae42494f12ddee0d415	2016-08-03	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

59033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Propoxate (HMDB0256831)

MOL for HMDB0256831 (Propoxate)

3D MOL for HMDB0256831 (Propoxate)

3D SDF for HMDB0256831 (Propoxate)

3D-SDF for HMDB0256831 (Propoxate)

PDB for HMDB0256831 (Propoxate)

3D PDB for HMDB0256831 (Propoxate)

SMILES for HMDB0256831 (Propoxate)

INCHI for HMDB0256831 (Propoxate)

Structure for HMDB0256831 (Propoxate)

3D Structure for HMDB0256831 (Propoxate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra