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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:20:27 UTC

Update Date

2021-09-26 22:58:19 UTC

HMDB ID

HMDB0248170

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alminoprofen

Description

Alminoprofen, also known as minalfen or BRN 2373633, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review a significant number of articles have been published on Alminoprofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alminoprofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alminoprofen 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

HMDB0248170
     RDKit          3D
Alminoprofen
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.2515   -0.8471   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.1821   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.8455    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    1.2369   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.5081    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    1.0262    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.2446    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    0.8130    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.1412    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.3089    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.7921    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    0.3575   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    1.1509   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.1139   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.0730   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.3538   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.8752   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.3667   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.9207    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.6677    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -0.4208    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.5446   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    1.8848   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    2.1285    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.7667    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.9930    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -0.0350    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -2.0756    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -1.9972   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -2.3275    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -0.0872    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.5971   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    0.1557   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
M  END

  Mrv1652306231722392D          

 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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248170

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1=CC=C(NCC(C)=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)

> <INCHI_KEY>
FPHLBGOJWPEVME-UHFFFAOYSA-N

> <FORMULA>
C13H17NO2

> <MOLECULAR_WEIGHT>
219.284

> <EXACT_MASS>
219.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78309150397945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propanoic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
1.856399824807444

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150497649831327

> <JCHEM_PKA_STRONGEST_BASIC>
4.770011385259313

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
65.57860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-alminoprofen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248170
     RDKit          3D
Alminoprofen
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.2515   -0.8471   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.1821   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.8455    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    1.2369   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.5081    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    1.0262    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.2446    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    0.8130    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.1412    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.3089    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.7921    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    0.3575   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    1.1509   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.1139   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.0730   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.3538   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.8752   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.3667   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.9207    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.6677    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -0.4208    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.5446   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    1.8848   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    2.1285    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.7667    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.9930    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -0.0350    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -2.0756    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -1.9972   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -2.3275    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -0.0872    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.5971   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    0.1557   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         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   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0248170
HETATM    1  C1  UNL     1       3.251  -0.847  -2.017  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.483  -0.182  -0.914  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.161  -0.846   0.224  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.071   1.237  -0.787  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.164   1.508   0.280  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.842   1.026   0.390  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.138   1.245   1.585  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.159   0.813   1.764  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.817   0.141   0.756  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.212  -0.309   0.983  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.384  -1.792   0.803  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.093   0.358  -0.030  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.627   1.151  -0.888  1.00  0.00           O  
HETATM   14  O2  UNL     1      -5.457   0.114  -0.047  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.135  -0.073  -0.409  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.164   0.354  -0.600  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.547  -1.875  -2.114  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.759  -0.367  -2.844  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.277  -1.921   0.105  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.651  -0.668   1.190  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.202  -0.421   0.293  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.646   1.545  -1.789  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.979   1.885  -0.694  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.510   2.128   1.063  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.594   1.767   2.420  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.686   0.993   2.698  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.562  -0.035   1.977  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.356  -2.076   1.253  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.389  -1.997  -0.288  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.582  -2.328   1.341  1.00  0.00           H  
HETATM   31  H15 UNL     1      -5.995  -0.087   0.788  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.622  -0.597  -1.219  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.636   0.156  -1.547  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24
CONECT    6    7    7   16
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   15
CONECT   10   11   12   27
CONECT   11   28   29   30
CONECT   12   13   13   14
CONECT   14   31
CONECT   15   16   16   32
CONECT   16   33
END

HMDB0248170
     RDKit          3D
Alminoprofen
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.2515   -0.8471   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.1821   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.8455    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    1.2369   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.5081    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    1.0262    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.2446    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    0.8130    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.1412    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.3089    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.7921    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    0.3575   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    1.1509   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.1139   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.0730   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.3538   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.8752   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.3667   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.9207    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.6677    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -0.4208    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.5446   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    1.8848   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    2.1285    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.7667    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.9930    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -0.0350    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -2.0756    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -1.9972   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -2.3275    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -0.0872    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.5971   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    0.1557   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-((2-Methylallyl)amino)phenyl)propansaeure	ChEBI
2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propionic acid	ChEBI
Acide (methallylamino-4 phenyl)-2 propionique	ChEBI
Alminoprofene	ChEBI
Alminoprofeno	ChEBI
Alminoprofenum	ChEBI
alpha-Methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetic acid	ChEBI
BRN 2373633	ChEBI
EB 382	ChEBI
EB-382	ChEBI
Minalfen	ChEBI
p-((2-Methylallyl)amino)hydratropic acid	ChEBI
2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propionate	Generator
a-Methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetate	Generator
a-Methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetic acid	Generator
alpha-Methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetate	Generator
Α-methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetate	Generator
Α-methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetic acid	Generator
p-((2-Methylallyl)amino)hydratropate	Generator
2-(4-((2-Methyl-2-propenyl)amino)phenyl)propionic acid	HMDB
2-(4-Methylallylaminophenyl)propionic acid	HMDB
Minalfène	HMDB
Alminoprofen, (+-)-isomer	HMDB
Bouchara brand OF alminoprofen	HMDB

Chemical Formula

C₁₃H₁₇NO₂

Average Molecular Weight

219.284

Monoisotopic Molecular Weight

219.125928791

IUPAC Name

2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propanoic acid

Traditional Name

(+-)-alminoprofen

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1=CC=C(NCC(C)=C)C=C1

InChI Identifier

InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)

InChI Key

FPHLBGOJWPEVME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

2-phenylpropanoic-acid
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Carbonyl group
Organopnictogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:31190 )
monocarboxylic acid (CHEBI:31190 )
secondary amino compound (CHEBI:31190 )
amino acid (CHEBI:31190 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248170)

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	0.47	ALOGPS
logP	1.86	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	4.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	65.58 m³·mol⁻¹	ChemAxon
Polarizability	24.78 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]+	153.77	30932474
DeepCCS	[M-H]-	151.412	30932474
DeepCCS	[M-2H]-	184.476	30932474
DeepCCS	[M+Na]+	159.864	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	153.9	32859911
AllCCS	[M+Na-2H]-	154.3	32859911
AllCCS	[M+HCOO]-	154.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alminoprofen	CC(C(O)=O)C1=CC=C(NCC(C)=C)C=C1	3039.0	Standard polar	33892256
Alminoprofen	CC(C(O)=O)C1=CC=C(NCC(C)=C)C=C1	1896.8	Standard non polar	33892256
Alminoprofen	CC(C(O)=O)C1=CC=C(NCC(C)=C)C=C1	1936.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alminoprofen,2TMS,isomer #1	C=C(C)CN(C1=CC=C(C(C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	1900.7	Semi standard non polar	33892256
Alminoprofen,2TMS,isomer #1	C=C(C)CN(C1=CC=C(C(C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	1962.0	Standard non polar	33892256
Alminoprofen,2TMS,isomer #1	C=C(C)CN(C1=CC=C(C(C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2129.6	Standard polar	33892256
Alminoprofen,2TBDMS,isomer #1	C=C(C)CN(C1=CC=C(C(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2363.4	Semi standard non polar	33892256
Alminoprofen,2TBDMS,isomer #1	C=C(C)CN(C1=CC=C(C(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2402.7	Standard non polar	33892256
Alminoprofen,2TBDMS,isomer #1	C=C(C)CN(C1=CC=C(C(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2412.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alminoprofen GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-2910000000-5a87313f7ebb7b8ab62f	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alminoprofen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alminoprofen GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alminoprofen GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alminoprofen GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alminoprofen GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Alminoprofen 10V, Positive-QTOF	splash10-00di-0590000000-4f6118756b464d515ca5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 20V, Positive-QTOF	splash10-0fka-1930000000-868bd974c1c2ad550032	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 40V, Positive-QTOF	splash10-0udi-2900000000-aa3401cdc6a1c29dec64	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 10V, Negative-QTOF	splash10-014i-0390000000-40a7e2ad8efb1f642ed8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 20V, Negative-QTOF	splash10-00xr-2940000000-247a5083ad18b88d9a3c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 40V, Negative-QTOF	splash10-00di-9500000000-441acab4c676824c3ad4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 10V, Positive-QTOF	splash10-0uk9-0390000000-e2621458931a04501d42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 20V, Positive-QTOF	splash10-00di-4930000000-cc823e87ca1b188fc78f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 40V, Positive-QTOF	splash10-067r-5900000000-6feb40597b0bef1f724d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 10V, Negative-QTOF	splash10-00di-0940000000-45bd55065ada5fe56590	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 20V, Negative-QTOF	splash10-00di-0900000000-ada582115a000cb6eefb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alminoprofen 40V, Negative-QTOF	splash10-014i-0900000000-98dfb85925d629fb9c45	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

DB13314

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alminoprofen

METLIN ID

Not Available

PubChem Compound

2097

PDB ID

Not Available

ChEBI ID

31190

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 Alminoprofen (HMDB0248170)

MOL for HMDB0248170 (Alminoprofen)

3D MOL for HMDB0248170 (Alminoprofen)

3D SDF for HMDB0248170 (Alminoprofen)

3D-SDF for HMDB0248170 (Alminoprofen)

PDB for HMDB0248170 (Alminoprofen)

3D PDB for HMDB0248170 (Alminoprofen)

SMILES for HMDB0248170 (Alminoprofen)

INCHI for HMDB0248170 (Alminoprofen)

Structure for HMDB0248170 (Alminoprofen)

3D Structure for HMDB0248170 (Alminoprofen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra