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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:13:21 UTC

Update Date

2021-09-26 22:59:15 UTC

HMDB ID

HMDB0248774

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid

Description

2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid 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 very few articles have been published on 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[2-(4-methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid 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


  Mrv1652309112104132D          

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 33 35  1  0  0  0  0
M  END

HMDB0248774
     RDKit          3D
2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl...
 65 67  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112104132D          

 35 37  0  0  0  0            999 V2000
    1.2079   -9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0248774

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(CCSC(CC2=CC=C(CCOC3=CC=C(OS(C)(=O)=O)C=C3)C=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O6S2/c1-20-3-5-22(6-4-20)16-18-34-26(27(28)29)19-23-9-7-21(8-10-23)15-17-32-24-11-13-25(14-12-24)33-35(2,30)31/h3-14,26H,15-19H2,1-2H3,(H,28,29)

> <INCHI_KEY>
CIHMPKKTGUOBBS-UHFFFAOYSA-N

> <FORMULA>
C27H30O6S2

> <MOLECULAR_WEIGHT>
514.65

> <EXACT_MASS>
514.148381034

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
56.382204416135814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-{2-[4-(methanesulfonyloxy)phenoxy]ethyl}phenyl)-2-{[2-(4-methylphenyl)ethyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.995860117333335

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.356272896244085

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838619773552114

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
139.25900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{2-[4-(methanesulfonyloxy)phenoxy]ethyl}phenyl)-2-{[2-(4-methylphenyl)ethyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248774
     RDKit          3D
2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl...
 65 67  0  0  0  0  0  0  0  0999 V2000
  -10.5546    0.9522   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2313    1.1066   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1547    1.6535    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9407    1.7965    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751    1.3910    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146    1.5801    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    0.3108    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671   -1.0543    0.8606 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -1.0350    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -1.3373    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.3709    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -2.5549    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -2.6525    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.6295    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -1.7722    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -1.2369   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -1.2650   -1.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -0.6415   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    0.2130   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    0.8597   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    0.6169   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813    1.2307   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    0.5483    0.4372 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.5459    1.8888    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612   -0.1731    1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355   -0.4034   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812   -0.2377   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097   -0.8597   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -0.4806    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.3466    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.1513   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    1.0925   -0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    0.3170   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295    0.8521   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0681    0.7049   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2205    1.7722   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3530    1.0616   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9777   -0.0601   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1077    1.9581    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8864    2.2237    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    1.7854    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    2.4693    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282    0.1020    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    0.4667    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.9545   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -2.3362    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.5615    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -3.3674    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -3.5653   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -2.8887    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.2727    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -0.1792   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -1.7682   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.4781    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621    1.5290    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9561    2.4477    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355    2.5641    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3753    1.4875    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515   -0.4534   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -1.5471   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    0.3388    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.5425    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.2830   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    0.5163   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1396    0.2792   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 21 27  1  0
 27 28  2  0
 14 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  2  0
 31 33  1  0
  5 34  1  0
 34 35  2  0
 35  2  1  0
 30 11  1  0
 28 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.255 -17.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.025 -16.321   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.255 -14.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025 -13.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565 -13.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -14.987   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565 -16.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.875 -12.320   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       7.645 -10.986   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       9.185 -10.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955  -9.653   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.185  -8.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.645  -8.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.875  -6.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.645  -5.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.185  -5.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.955  -6.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.875  -4.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.645  -2.984   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.875  -1.651   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.645  -0.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.875   1.017   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.645   2.350   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.185   2.350   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.955   1.017   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.185  -0.317   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.955   3.684   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       9.185   5.018   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       8.415   6.352   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.518   5.788   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.851   4.248   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.955 -12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.495 -12.320   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.185 -13.654   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   11   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0248774
HETATM    1  C1  UNL     1     -10.555   0.952  -1.505  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.231   1.107  -0.817  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.155   1.654   0.450  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.941   1.796   1.084  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.775   1.391   0.453  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.515   1.580   1.200  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.276   0.311   1.978  1.00  0.00           C  
HETATM    8  S1  UNL     1      -4.967  -1.054   0.861  1.00  0.00           S  
HETATM    9  C8  UNL     1      -3.265  -1.035   0.225  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.369  -1.337   1.381  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.943  -1.371   1.029  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.489  -2.555   0.419  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.855  -2.653   0.107  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.737  -1.629   0.378  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.185  -1.772   0.027  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.336  -1.237  -1.365  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.578  -1.265  -1.928  1.00  0.00           O  
HETATM   18  C16 UNL     1       5.737  -0.642  -1.580  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.837   0.213  -0.521  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.025   0.860  -0.149  1.00  0.00           C  
HETATM   21  C19 UNL     1       8.158   0.617  -0.901  1.00  0.00           C  
HETATM   22  O2  UNL     1       9.381   1.231  -0.585  1.00  0.00           O  
HETATM   23  S2  UNL     1      10.535   0.548   0.437  1.00  0.00           S  
HETATM   24  C20 UNL     1      11.546   1.889   1.080  1.00  0.00           C  
HETATM   25  O3  UNL     1       9.961  -0.173   1.608  1.00  0.00           O  
HETATM   26  O4  UNL     1      11.436  -0.403  -0.311  1.00  0.00           O  
HETATM   27  C21 UNL     1       8.081  -0.238  -1.970  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.910  -0.860  -2.316  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.271  -0.481   0.975  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.088  -0.347   1.307  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.905   0.151  -0.526  1.00  0.00           C  
HETATM   32  O5  UNL     1      -2.164   1.093  -0.103  1.00  0.00           O  
HETATM   33  O6  UNL     1      -3.399   0.317  -1.845  1.00  0.00           O  
HETATM   34  C26 UNL     1      -6.829   0.852  -0.789  1.00  0.00           C  
HETATM   35  C27 UNL     1      -8.068   0.705  -1.439  1.00  0.00           C  
HETATM   36  H1  UNL     1     -11.220   1.772  -1.199  1.00  0.00           H  
HETATM   37  H2  UNL     1     -10.353   1.062  -2.604  1.00  0.00           H  
HETATM   38  H3  UNL     1     -10.978  -0.060  -1.345  1.00  0.00           H  
HETATM   39  H4  UNL     1     -10.108   1.958   0.905  1.00  0.00           H  
HETATM   40  H5  UNL     1      -7.886   2.224   2.072  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.692   1.785   0.491  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.578   2.469   1.884  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.228   0.102   2.529  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.434   0.467   2.699  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.200  -1.954  -0.453  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.631  -2.336   1.801  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.527  -0.561   2.176  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.165  -3.367   0.198  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.188  -3.565  -0.360  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.369  -2.889   0.052  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.736  -1.273   0.805  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.950  -0.179  -1.369  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.634  -1.768  -2.078  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.992   0.478   0.115  1.00  0.00           H  
HETATM   55  H20 UNL     1       7.062   1.529   0.699  1.00  0.00           H  
HETATM   56  H21 UNL     1      11.956   2.448   0.222  1.00  0.00           H  
HETATM   57  H22 UNL     1      10.935   2.564   1.685  1.00  0.00           H  
HETATM   58  H23 UNL     1      12.375   1.487   1.677  1.00  0.00           H  
HETATM   59  H24 UNL     1       8.952  -0.453  -2.585  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.817  -1.547  -3.164  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.917   0.339   1.204  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.444   0.542   1.793  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.975  -0.283  -2.536  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.961   0.516  -1.328  1.00  0.00           H  
HETATM   65  H30 UNL     1      -8.140   0.279  -2.430  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   35
CONECT    3    4   39
CONECT    4    5    5   40
CONECT    5    6   34
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9
CONECT    9   10   31   45
CONECT   10   11   46   47
CONECT   11   12   12   30
CONECT   12   13   48
CONECT   13   14   14   49
CONECT   14   15   29
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18
CONECT   18   19   19   28
CONECT   19   20   54
CONECT   20   21   21   55
CONECT   21   22   27
CONECT   22   23
CONECT   23   24   25   25   26
CONECT   23   26
CONECT   24   56   57   58
CONECT   27   28   28   59
CONECT   28   60
CONECT   29   30   30   61
CONECT   30   62
CONECT   31   32   32   33
CONECT   33   63
CONECT   34   35   35   64
CONECT   35   65
END

HMDB0248774
     RDKit          3D
2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl...
 65 67  0  0  0  0  0  0  0  0999 V2000
  -10.5546    0.9522   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2313    1.1066   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1547    1.6535    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9407    1.7965    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751    1.3910    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146    1.5801    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    0.3108    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671   -1.0543    0.8606 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -1.0350    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -1.3373    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.3709    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -2.5549    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -2.6525    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.6295    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -1.7722    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -1.2369   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -1.2650   -1.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -0.6415   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    0.2130   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    0.8597   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    0.6169   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813    1.2307   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    0.5483    0.4372 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.5459    1.8888    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612   -0.1731    1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355   -0.4034   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812   -0.2377   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097   -0.8597   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -0.4806    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.3466    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.1513   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    1.0925   -0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    0.3170   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295    0.8521   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0681    0.7049   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2205    1.7722   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3530    1.0616   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9777   -0.0601   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1077    1.9581    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8864    2.2237    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    1.7854    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    2.4693    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282    0.1020    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    0.4667    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.9545   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -2.3362    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.5615    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -3.3674    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -3.5653   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -2.8887    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.2727    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -0.1792   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -1.7682   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.4781    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621    1.5290    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9561    2.4477    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355    2.5641    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3753    1.4875    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515   -0.4534   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -1.5471   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    0.3388    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.5425    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.2830   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    0.5163   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1396    0.2792   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 21 27  1  0
 27 28  2  0
 14 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  2  0
 31 33  1  0
  5 34  1  0
 34 35  2  0
 35  2  1  0
 30 11  1  0
 28 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate	Generator
2-[2-(4-Methylphenyl)ethylsulphanyl]-3-[4-[2-(4-methylsulphonyloxyphenoxy)ethyl]phenyl]propanoate	Generator
2-[2-(4-Methylphenyl)ethylsulphanyl]-3-[4-[2-(4-methylsulphonyloxyphenoxy)ethyl]phenyl]propanoic acid	Generator
2-(2-(4-Methylphenyl)ethylsulfanyl)-3-(4-(2-(4-methylsulfonyloxyphenoxy)ethyl)phenyl)propanoic acid	MeSH

Chemical Formula

C₂₇H₃₀O₆S₂

Average Molecular Weight

514.65

Monoisotopic Molecular Weight

514.148381034

IUPAC Name

3-(4-{2-[4-(methanesulfonyloxy)phenoxy]ethyl}phenyl)-2-{[2-(4-methylphenyl)ethyl]sulfanyl}propanoic acid

Traditional Name

3-(4-{2-[4-(methanesulfonyloxy)phenoxy]ethyl}phenyl)-2-{[2-(4-methylphenyl)ethyl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(CCSC(CC2=CC=C(CCOC3=CC=C(OS(C)(=O)=O)C=C3)C=C2)C(O)=O)C=C1

InChI Identifier

InChI=1S/C27H30O6S2/c1-20-3-5-22(6-4-20)16-18-34-26(27(28)29)19-23-9-7-21(8-10-23)15-17-32-24-11-13-25(14-12-24)33-35(2,30)31/h3-14,26H,15-19H2,1-2H3,(H,28,29)

InChI Key

CIHMPKKTGUOBBS-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

3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Sulfonic acid ester
Organosulfonic acid ester
Methanesulfonate
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Dialkylthioether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.69	ALOGPS
logP	6	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	139.26 m³·mol⁻¹	ChemAxon
Polarizability	56.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.163	30932474
DeepCCS	[M-H]-	222.164	30932474
DeepCCS	[M-2H]-	256.157	30932474
DeepCCS	[M+Na]+	232.661	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid	CC1=CC=C(CCSC(CC2=CC=C(CCOC3=CC=C(OS(C)(=O)=O)C=C3)C=C2)C(O)=O)C=C1	5995.5	Standard polar	33892256
2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid	CC1=CC=C(CCSC(CC2=CC=C(CCOC3=CC=C(OS(C)(=O)=O)C=C3)C=C2)C(O)=O)C=C1	3849.3	Standard non polar	33892256
2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid	CC1=CC=C(CCSC(CC2=CC=C(CCOC3=CC=C(OS(C)(=O)=O)C=C3)C=C2)C(O)=O)C=C1	4189.3	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 - 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid GC-MS (TBDMS_1_1) - 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 - 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid 10V, Positive-QTOF	splash10-014i-0319470000-d705d639fcd13a936988	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid 20V, Positive-QTOF	splash10-0gbc-2429200000-e501b4b4a2257b41808c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid 40V, Positive-QTOF	splash10-0aou-5901000000-26d82ee5f415a687d037	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid 10V, Negative-QTOF	splash10-004i-5009610000-0d61bdc3ad2a91ea6bfc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid 20V, Negative-QTOF	splash10-0002-3209000000-b87233ec5dd532fe83a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid 40V, Negative-QTOF	splash10-00p0-9801000000-e301de3b3c3c194233ca	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34980770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58679582

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 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid (HMDB0248774)

MOL for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D MOL for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D SDF for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D-SDF for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

PDB for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D PDB for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

SMILES for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

INCHI for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

Structure for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D Structure for HMDB0248774 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra