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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:44:57 UTC

Update Date

2021-09-26 23:06:29 UTC

HMDB ID

HMDB0253336

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ibuproxam

Description

Ibuproxam, also known as ibudros, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Ibuproxam is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ibuproxam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ibuproxam 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

HMDB0253336
     RDKit          3D
Ibuproxam
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.3258   -0.9085    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    0.0123   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.5699   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.2140   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8285    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.6767   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    0.3207   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.0945   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.2907    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.6475   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    0.6992   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    1.0474   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    1.2850   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    1.0275    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    0.2428    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.6022    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.4114    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.4119    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.7598    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -0.5430   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -0.2232   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    1.4304   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    0.8921    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    1.8068   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    1.8930    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.8600   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    0.2106   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -0.4082    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -2.4147    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -1.6780   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.8235   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    0.3573   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    0.3873    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    0.0833    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.7064    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END

  Mrv0541 05281412112D          

 16 16  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    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
    1.4289    0.0000    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
    1.4289    0.8250    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
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 14 16  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0253336

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(O)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)

> <INCHI_KEY>
BYPIURIATSUHDW-UHFFFAOYSA-N

> <FORMULA>
C13H19NO2

> <MOLECULAR_WEIGHT>
221.2955

> <EXACT_MASS>
221.141578857

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.408698501594746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy2-[4-(2-methylpropyl)phenyl]propanimidic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.8530379853333336

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.738729682898498

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.667331484243184

> <JCHEM_PKA_STRONGEST_BASIC>
1.070395645391011

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
64.84040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibuproxam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253336
     RDKit          3D
Ibuproxam
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.3258   -0.9085    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    0.0123   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.5699   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.2140   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8285    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.6767   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    0.3207   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.0945   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.2907    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.6475   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    0.6992   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    1.0474   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    1.2850   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    1.0275    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    0.2428    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.6022    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.4114    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.4119    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.7598    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -0.5430   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -0.2232   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    1.4304   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    0.8921    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    1.8068   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    1.8930    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.8600   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    0.2106   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -0.4082    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -2.4147    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -1.6780   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.8235   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    0.3573   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    0.3873    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    0.0833    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.7064    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END

HEADER    PROTEIN                                 28-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6   11                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    9   11                                                       
CONECT    9    1    2    8                                                  
CONECT   10    3   12   13                                                  
CONECT   11    4    5    8                                                  
CONECT   12    6    7   10                                                  
CONECT   13   10   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0253336
HETATM    1  C1  UNL     1       3.326  -0.909   1.109  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.480   0.012  -0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.905   0.570  -0.013  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.561   1.214  -0.000  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.128   0.828   0.024  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.417   0.677  -1.147  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.913   0.321  -1.173  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.610   0.095  -0.001  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.044  -0.291   0.008  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.215  -1.647  -0.642  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.903   0.699  -0.651  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.742   1.047  -1.983  1.00  0.00           O  
HETATM   13  N1  UNL     1      -4.849   1.285  -0.001  1.00  0.00           N  
HETATM   14  O2  UNL     1      -5.111   1.027   1.325  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.910   0.243   1.178  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.431   0.602   1.194  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.075  -0.411   2.052  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.319  -1.412   1.264  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.620  -1.760   0.885  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.373  -0.543  -1.003  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.635  -0.223  -0.249  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.961   1.430  -0.694  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.066   0.892   1.038  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.786   1.807  -0.933  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.824   1.893   0.836  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.985   0.860  -2.072  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.439   0.211  -2.108  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.349  -0.408   1.067  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.780  -2.415   0.048  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.631  -1.678  -1.573  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.278  -1.824  -0.846  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.792   0.357  -2.733  1.00  0.00           H  
HETATM   33  H17 UNL     1      -5.877   0.387   1.564  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.385   0.083   2.143  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.937   0.706   2.144  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6    6   16
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   15
CONECT    9   10   11   28
CONECT   10   29   30   31
CONECT   11   12   13   13
CONECT   12   32
CONECT   13   14
CONECT   14   33
CONECT   15   16   16   34
CONECT   16   35
END

HMDB0253336
     RDKit          3D
Ibuproxam
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.3258   -0.9085    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    0.0123   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.5699   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.2140   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8285    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.6767   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    0.3207   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.0945   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.2907    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.6475   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    0.6992   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    1.0474   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    1.2850   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    1.0275    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    0.2428    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.6022    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.4114    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.4119    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.7598    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -0.5430   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -0.2232   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    1.4304   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    0.8921    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    1.8068   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    1.8930    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.8600   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    0.2106   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -0.4082    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -2.4147    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -1.6780   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.8235   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    0.3573   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    0.3873    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    0.0833    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.7064    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ibuproxamum	ChEBI
p-Isobutylhydratropohydroxamic acid	ChEBI
Ibudros	Kegg
p-Isobutylhydratropohydroxamate	Generator
2-(4-Isobutylphenyl)propiohydroxamic acid	MeSH
Ibuproxam, (+-)-isomer	MeSH
Nialen	MeSH

Chemical Formula

C₁₃H₁₉NO₂

Average Molecular Weight

221.2955

Monoisotopic Molecular Weight

221.141578857

IUPAC Name

N-hydroxy2-[4-(2-methylpropyl)phenyl]propanimidic acid

Traditional Name

ibuproxam

CAS Registry Number

Not Available

SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(O)=NO

InChI Identifier

InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)

InChI Key

BYPIURIATSUHDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Benzenoid
Monocyclic benzene moiety
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxamic acid (CHEBI:76160 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253336)

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	3.17	ALOGPS
logP	3.85	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	1.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.84 m³·mol⁻¹	ChemAxon
Polarizability	25.41 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]+	154.376	30932474
DeepCCS	[M-H]-	152.018	30932474
DeepCCS	[M-2H]-	185.585	30932474
DeepCCS	[M+Na]+	161.014	30932474
AllCCS	[M+H]+	151.3	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	155.6	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	156.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ibuproxam	CC(C)CC1=CC=C(C=C1)C(C)C(O)=NO	2616.0	Standard polar	33892256
Ibuproxam	CC(C)CC1=CC=C(C=C1)C(C)C(O)=NO	1749.0	Standard non polar	33892256
Ibuproxam	CC(C)CC1=CC=C(C=C1)C(C)C(O)=NO	1834.8	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 - Ibuproxam GC-MS (Non-derivatized) - 70eV, Positive	splash10-07vi-3900000000-1f77a4c97febd785dc71	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibuproxam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibuproxam GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibuproxam 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 - Ibuproxam 10V, Positive-QTOF	splash10-00di-1790000000-18a73904f90341059026	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 20V, Positive-QTOF	splash10-03dr-2910000000-c7a36054f46dca262970	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 40V, Positive-QTOF	splash10-0pba-3900000000-2bd5f31e73e999a14ce2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 10V, Negative-QTOF	splash10-00di-1390000000-6e69a705dd096e6ecf3d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 20V, Negative-QTOF	splash10-0mbi-8690000000-1824feaa9f5026c0a65f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 40V, Negative-QTOF	splash10-052f-9400000000-afd81149fbab7c268bf6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 10V, Positive-QTOF	splash10-00di-0590000000-853e5f8bae8a01345597	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 20V, Positive-QTOF	splash10-096r-1920000000-aab5f981ddfa4aa4dba2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 40V, Positive-QTOF	splash10-05mo-6900000000-f23b2a3a42694eeb0e12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 10V, Negative-QTOF	splash10-0uk9-0190000000-36d23238c12e326dd178	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 20V, Negative-QTOF	splash10-08g0-1910000000-a1c88a1c7e75a81d1dbb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibuproxam 40V, Negative-QTOF	splash10-014i-8900000000-a4f032e57c283a866a70	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

DB08955

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ibuproxam

METLIN ID

Not Available

PubChem Compound

68704

PDB ID

Not Available

ChEBI ID

76160

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 Ibuproxam (HMDB0253336)

MOL for HMDB0253336 (Ibuproxam)

3D MOL for HMDB0253336 (Ibuproxam)

3D SDF for HMDB0253336 (Ibuproxam)

3D-SDF for HMDB0253336 (Ibuproxam)

PDB for HMDB0253336 (Ibuproxam)

3D PDB for HMDB0253336 (Ibuproxam)

SMILES for HMDB0253336 (Ibuproxam)

INCHI for HMDB0253336 (Ibuproxam)

Structure for HMDB0253336 (Ibuproxam)

3D Structure for HMDB0253336 (Ibuproxam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra