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Showing metabocard for Sulfonethylmethane (HMDB0258597)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:14:42 UTC
Update Date2021-09-26 23:15:36 UTC
HMDB IDHMDB0258597
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfonethylmethane
Description2,2-bis(ethanesulfonyl)butane belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl. Based on a literature review very few articles have been published on 2,2-bis(ethanesulfonyl)butane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfonethylmethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfonethylmethane 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258597 (Sulfonethylmethane)


  Mrv1572004221605202D          

 14 13  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
M  END
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3D MOL for HMDB0258597 (Sulfonethylmethane)

HMDB0258597
     RDKit          3D
Sulfonethylmethane
 32 31  0  0  0  0  0  0  0  0999 V2000
    0.9414    1.5459    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2603    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.1933    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.1003    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.3922   -0.6819 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9141    0.5149   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -1.7940   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    0.0379   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -0.1370   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.7178    0.0022 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6249   -0.6008    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -2.1724   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.1669   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.3817   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.9508    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    2.3408    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6699    2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.9464    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    1.5309    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.3466    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.0709    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -0.6659    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    1.1014    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -0.5651    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -0.0216   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.1925   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    0.5246   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0334   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    1.2487   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -0.0619   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -1.4789   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    0.0200   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END
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3D SDF for HMDB0258597 (Sulfonethylmethane)


  Mrv1572004221605202D          

 14 13  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258597

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3

> <INCHI_KEY>
LKACJLUUJRMGFK-UHFFFAOYSA-N

> <FORMULA>
C8H18O4S2

> <MOLECULAR_WEIGHT>
242.35

> <EXACT_MASS>
242.064651408

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.120563844707707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-bis(ethanesulfonyl)butane

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.3822309003333334

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
57.07260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trional

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258597 (Sulfonethylmethane)

HMDB0258597
     RDKit          3D
Sulfonethylmethane
 32 31  0  0  0  0  0  0  0  0999 V2000
    0.9414    1.5459    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2603    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.1933    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.1003    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.3922   -0.6819 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9141    0.5149   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -1.7940   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    0.0379   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -0.1370   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.7178    0.0022 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6249   -0.6008    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -2.1724   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.1669   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.3817   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.9508    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    2.3408    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6699    2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.9464    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    1.5309    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.3466    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.0709    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -0.6659    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    1.1014    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -0.5651    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -0.0216   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.1925   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    0.5246   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0334   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    1.2487   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -0.0619   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -1.4789   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    0.0200   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END
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PDB for HMDB0258597 (Sulfonethylmethane)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.437   2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       3.644  -0.564   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       2.104   2.104   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    8                                                       
CONECT    6    2   13                                                       
CONECT    7    3   14                                                       
CONECT    8    4    5   13   14                                             
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13    6    8    9   10                                             
CONECT   14    7    8   11   12                                             
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0258597 (Sulfonethylmethane)

COMPND    HMDB0258597
HETATM    1  C1  UNL     1       0.941   1.546   2.148  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.033   1.260   1.020  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.005  -0.193   0.604  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.374  -1.100   1.760  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.217  -0.392  -0.682  1.00  0.00           S  
HETATM    6  O1  UNL     1      -0.914   0.515  -1.847  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.218  -1.794  -1.220  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.843   0.038  -0.108  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.861  -0.137  -1.213  1.00  0.00           C  
HETATM   10  S2  UNL     1       1.550  -0.718   0.002  1.00  0.00           S  
HETATM   11  O3  UNL     1       2.625  -0.601   1.057  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.471  -2.172  -0.365  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.108   0.167  -1.417  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.452  -0.382  -1.830  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.902   1.951   1.715  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.576   2.341   2.831  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.208   0.670   2.731  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.184   1.946   0.205  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.036   1.531   1.414  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.550  -1.347   2.347  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.685  -2.071   1.308  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.165  -0.666   2.396  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.896   1.101   0.202  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.163  -0.565   0.751  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.874  -0.022  -0.815  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.740  -1.193  -1.587  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.682   0.525  -2.076  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.403   0.033  -2.259  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.251   1.249  -1.235  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.266  -0.062  -1.143  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.480  -1.479  -1.862  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.738   0.020  -2.833  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    5   10
CONECT    4   20   21   22
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9   23   24
CONECT    9   25   26   27
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   28   29
CONECT   14   30   31   32
END
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SMILES for HMDB0258597 (Sulfonethylmethane)

CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
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INCHI for HMDB0258597 (Sulfonethylmethane)

InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2-Bis(ethanesulphonyl)butaneGenerator
TrionalChEMBL
SulphonethylmethaneGenerator
Chemical FormulaC8H18O4S2
Average Molecular Weight242.35
Monoisotopic Molecular Weight242.064651408
IUPAC Name2,2-bis(ethanesulfonyl)butane
Traditional Nametrional
CAS Registry NumberNot Available
SMILES
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
InChI Identifier
InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3
InChI KeyLKACJLUUJRMGFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioketals
Alternative Parents
Substituents
  • Dithioketal
  • Sulfonyl
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.61ALOGPS
logP0.38ChemAxon
logS-2.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.07 m³·mol⁻¹ChemAxon
Polarizability24.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+157.39230932474
DeepCCS[M-H]-155.03430932474
DeepCCS[M-2H]-187.96930932474
DeepCCS[M+Na]+163.48630932474
AllCCS[M+H]+154.432859911
AllCCS[M+H-H2O]+151.132859911
AllCCS[M+NH4]+157.532859911
AllCCS[M+Na]+158.432859911
AllCCS[M-H]-150.232859911
AllCCS[M+Na-2H]-151.732859911
AllCCS[M+HCOO]-153.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.58 minutes32390414
Predicted by Siyang on May 30, 202213.5222 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2130.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid341.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid131.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid188.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid449.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid528.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)67.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid955.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid409.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1340.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid317.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate326.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA235.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water17.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulfonethylmethaneCCC(C)(S(=O)(=O)CC)S(=O)(=O)CC2768.3Standard polar33892256
SulfonethylmethaneCCC(C)(S(=O)(=O)CC)S(=O)(=O)CC1535.0Standard non polar33892256
SulfonethylmethaneCCC(C)(S(=O)(=O)CC)S(=O)(=O)CC1680.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfonethylmethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9320000000-93bf3c0df6f85b6d2e862021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfonethylmethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfonethylmethane 10V, Positive-QTOFsplash10-00kf-2190000000-42a1baf38cf38b52c9282016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfonethylmethane 20V, Positive-QTOFsplash10-0006-8390000000-61297c4e6148a4120a5d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfonethylmethane 40V, Positive-QTOFsplash10-0002-5900000000-ce4f3ca5fc0d2a0037342016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfonethylmethane 10V, Negative-QTOFsplash10-01ox-0190000000-f0b1d62547ff147070d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfonethylmethane 20V, Negative-QTOFsplash10-0005-4910000000-d4415eacf6b74276de022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfonethylmethane 40V, Negative-QTOFsplash10-0006-9100000000-2187920561f9b35e31ee2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6193
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]