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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:07:32 UTC

Update Date

2021-09-14 15:02:27 UTC

HMDB ID

HMDB0060924

Secondary Accession Numbers

HMDB60924

Metabolite Identification

Common Name

Suprofen S-oxide

Description

Suprofen S-oxide, also known as hydroxyibuprofen or ibuprofen OH, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review very few articles have been published on Suprofen S-oxide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060924
     RDKit          3D
Suprofen S-oxide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.7647   -1.5875   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.9513   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    0.1677    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    0.1441    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    1.2758   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.4871   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    0.4649   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    0.8877   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    0.3770   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.8911   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.8552   -1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.4254    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.9139    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    0.2947    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -0.6978    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -0.9034    1.5066 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.3526   -2.2018    0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.5746    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.0159    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -0.8350   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -2.0477   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -2.4118   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.7123    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    1.6254   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    0.8672   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    1.6511   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.7723   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    0.6391    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -1.2994    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -1.0282    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.7748    1.4345 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
M  END

  Mrv0541 07091309072D          

 19 20  0  0  0  0            999 V2000
    6.3235    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060924

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17)

> <INCHI_KEY>
BBVYLLCHKPXDCK-UHFFFAOYSA-N

> <FORMULA>
C14H12O4S

> <MOLECULAR_WEIGHT>
276.308

> <EXACT_MASS>
276.045629562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.599559802724873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(1-oxo-1λ⁴-thiophene-2-carbonyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.1389978169999997

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5279425503802258

> <JCHEM_PKA_STRONGEST_BASIC>
-5.262731915992911

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
75.38370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(1-oxo-1λ⁴-thiophene-2-carbonyl)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060924
     RDKit          3D
Suprofen S-oxide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.7647   -1.5875   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.9513   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    0.1677    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    0.1441    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    1.2758   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.4871   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    0.4649   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    0.8877   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    0.3770   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.8911   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.8552   -1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.4254    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.9139    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    0.2947    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -0.6978    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -0.9034    1.5066 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.3526   -2.2018    0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.5746    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.0159    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -0.8350   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -2.0477   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -2.4118   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.7123    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    1.6254   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    0.8672   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    1.6511   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.7723   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    0.6391    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -1.2994    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -1.0282    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.7748    1.4345 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      11.804   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.239  -0.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.715   1.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.137   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.470   4.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.803   5.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.137   3.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.699  -0.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.804   6.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.470   5.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.803   4.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.469   3.505   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.138   5.815   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.136   4.275   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.471   6.585   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.138   4.275   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.759   1.536   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       5.223   1.060   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    2   19                                                       
CONECT    9    1   10   14                                                  
CONECT   10    4    5    9                                                  
CONECT   11    6    7   13                                                  
CONECT   12    3   13   19                                                  
CONECT   13   11   12   15                                                  
CONECT   14    9   16   17                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   19                                                            
CONECT   19    8   12   18                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0060924
HETATM    1  C1  UNL     1      -3.765  -1.587  -1.333  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.302  -0.951  -0.041  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.230   0.168   0.271  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.937   0.144   1.309  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.359   1.276  -0.554  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.903  -0.487  -0.126  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.505   0.465  -1.022  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.199   0.888  -1.091  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.802   0.377  -0.257  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.124   0.891  -0.386  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.289   1.855  -1.218  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.296   0.425   0.336  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.529   0.914   0.247  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.519   0.295   1.051  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.178  -0.698   1.813  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.449  -0.903   1.507  1.00  0.00           S  
HETATM   17  O4  UNL     1       3.353  -2.202   0.657  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.383  -0.575   0.633  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.950  -1.016   0.714  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.851  -0.835  -2.157  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.753  -2.048  -1.132  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.070  -2.412  -1.581  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.385  -1.712   0.744  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.305   1.625  -0.725  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.281   0.867  -1.676  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.015   1.651  -1.840  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.719   1.772  -0.446  1.00  0.00           H  
HETATM   28  H9  UNL     1       6.580   0.639   1.045  1.00  0.00           H  
HETATM   29  H10 UNL     1       5.753  -1.299   2.493  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.049  -1.028   1.331  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.244  -1.775   1.435  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    6   23
CONECT    3    4    4    5
CONECT    5   24
CONECT    6    7    7   19
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   18
CONECT   10   11   11   12
CONECT   12   13   13   16
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16   29
CONECT   16   17   17
CONECT   18   19   19   30
CONECT   19   31
END

HMDB0060924
     RDKit          3D
Suprofen S-oxide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.7647   -1.5875   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.9513   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    0.1677    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    0.1441    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    1.2758   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.4871   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    0.4649   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    0.8877   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    0.3770   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.8911   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.8552   -1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.4254    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.9139    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    0.2947    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -0.6978    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -0.9034    1.5066 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.3526   -2.2018    0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.5746    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.0159    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -0.8350   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -2.0477   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -2.4118   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.7123    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    1.6254   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    0.8672   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    1.6511   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.7723   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    0.6391    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -1.2994    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -1.0282    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.7748    1.4345 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4'-(2-Hydroxy-2-methylpropyl)phenylpropionic acid	HMDB
Hydroxyibuprofen	HMDB
Ibuprofen OH	HMDB
2,4'-(2-Hydroxy-2-methylpropyl)phenylpropionate	HMDB

Chemical Formula

C₁₄H₁₂O₄S

Average Molecular Weight

276.308

Monoisotopic Molecular Weight

276.045629562

IUPAC Name

2-[4-(1-oxo-1λ⁴-thiophene-2-carbonyl)phenyl]propanoic acid

Traditional Name

2-[4-(1-oxo-1λ⁴-thiophene-2-carbonyl)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O

InChI Identifier

InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17)

InChI Key

BBVYLLCHKPXDCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
2-phenylpropanoic-acid
P-cymene
Aromatic monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Thiophene carboxylic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Thiophene sulfoxide
Heteroaromatic compound
Thiophene
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Hydrocarbon derivative
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 (HMDB: HMDB0060924)

Organ

Kidney (HMDB: HMDB0060924)
Liver (HMDB: HMDB0060924)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060924)

Cellular substructure

Cytoplasm (HMDB: HMDB0060924)

Source

Endogenous

Endogenous (HMDB: HMDB0060924)

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
Water Solubility	0.97 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.14	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.38 m³·mol⁻¹	ChemAxon
Polarizability	27.6 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
DarkChem	[M+H]+	163.092	31661259
DarkChem	[M-H]-	160.927	31661259
DeepCCS	[M+H]+	158.127	30932474
DeepCCS	[M-H]-	155.732	30932474
DeepCCS	[M-2H]-	188.923	30932474
DeepCCS	[M+Na]+	164.144	30932474
AllCCS	[M+H]+	160.7	32859911
AllCCS	[M+H-H2O]+	156.9	32859911
AllCCS	[M+NH4]+	164.3	32859911
AllCCS	[M+Na]+	165.3	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	161.2	32859911
AllCCS	[M+HCOO]-	161.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Suprofen S-oxide	CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O	4192.7	Standard polar	33892256
Suprofen S-oxide	CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O	2222.4	Standard non polar	33892256
Suprofen S-oxide	CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O	2533.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Suprofen S-oxide,1TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)C1=CC=C(C(=O)C2=CC=CS2=O)C=C1	2639.1	Semi standard non polar	33892256
Suprofen S-oxide,1TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)C2=CC=CS2=O)C=C1	2923.7	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 - Suprofen S-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-3910000000-35dba53a83c96341a168	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suprofen S-oxide GC-MS (1 TMS) - 70eV, Positive	splash10-008i-9431000000-2e64cc9c7010105c69f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suprofen S-oxide 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 - Suprofen S-oxide 10V, Positive-QTOF	splash10-0a6r-0090000000-59d88bb153756b8c5e02	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 20V, Positive-QTOF	splash10-02t9-0940000000-c8d28aaae78b1f5b335d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 40V, Positive-QTOF	splash10-0ge9-1950000000-6c62bf6b8b198fdf09d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 10V, Negative-QTOF	splash10-004i-1090000000-cbbde48b5ad692884620	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 20V, Negative-QTOF	splash10-003s-1290000000-0ffd194dbcb3d61ef006	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 40V, Negative-QTOF	splash10-00di-9410000000-8041718cb92cbf6d976d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 10V, Positive-QTOF	splash10-056r-0090000000-93b89b3ed6a206452d1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 20V, Positive-QTOF	splash10-057i-0790000000-70666a34ddfdc6a20d96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 40V, Positive-QTOF	splash10-003r-2920000000-63f1f9fe4a1f3a02b623	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 10V, Negative-QTOF	splash10-001i-0090000000-11f33672501c130f278c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 20V, Negative-QTOF	splash10-001i-1390000000-51d4596b591d69de18e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suprofen S-oxide 40V, Negative-QTOF	splash10-0zgj-3910000000-eb65b8777c72d49f0bc3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

35031820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769993

PDB ID

Not Available

ChEBI ID

169369

Food Biomarker Ontology

Not Available

VMH ID

2HIBUP_R

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Suprofen S-oxide (HMDB0060924)

MOL for HMDB0060924 (Suprofen S-oxide)

3D MOL for HMDB0060924 (Suprofen S-oxide)

3D SDF for HMDB0060924 (Suprofen S-oxide)

3D-SDF for HMDB0060924 (Suprofen S-oxide)

PDB for HMDB0060924 (Suprofen S-oxide)

3D PDB for HMDB0060924 (Suprofen S-oxide)

SMILES for HMDB0060924 (Suprofen S-oxide)

INCHI for HMDB0060924 (Suprofen S-oxide)

Structure for HMDB0060924 (Suprofen S-oxide)

3D Structure for HMDB0060924 (Suprofen S-oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra