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Showing metabocard for 2,2'-Dithiodiethanesulfonic acid (HMDB0246681)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:41:57 UTC
Update Date2021-09-26 22:55:54 UTC
HMDB IDHMDB0246681
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2'-Dithiodiethanesulfonic acid
Description2,2'-Dithiodiethanesulfonic acid, also known as (S-com)2 or coenzyme m, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 2,2'-Dithiodiethanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2'-dithiodiethanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2'-Dithiodiethanesulfonic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)


  Mrv1533004261504472D          

 14 13  0  0  0  0            999 V2000
   -1.3184   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
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3D MOL for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

HMDB0246681
     RDKit          3D
2,2'-Dithiodiethanesulfonic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.6602   -1.5233   -1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -0.4745   -0.2969 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4773   -1.0774    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    0.5327   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.5496   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -0.2703   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.8811   -0.7864 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -0.1466   -0.8029 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -0.2484    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.9822    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.0714   -0.2812 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8933    0.0366   -1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -0.8314   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    1.4768    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    1.4633   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    1.0629   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    1.3276    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393   -0.8023    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -1.0205   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    0.7776    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.7435    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -1.9649    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -1.1445    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    1.5685    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  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
 11 13  2  0
 11 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)


  Mrv1533004261504472D          

 14 13  0  0  0  0            999 V2000
   -1.3184   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246681

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CCSSCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)

> <INCHI_KEY>
BYUKOOOZTSTOOH-UHFFFAOYSA-N

> <FORMULA>
C4H10O6S4

> <MOLECULAR_WEIGHT>
282.36

> <EXACT_MASS>
281.936022738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
24.49043110378029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-sulfoethyl)disulfanyl]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-1.1182143246666665

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.0861407727969317

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7589202690274872

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
56.685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-sulfoethyl)disulfanyl]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

HMDB0246681
     RDKit          3D
2,2'-Dithiodiethanesulfonic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.6602   -1.5233   -1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -0.4745   -0.2969 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4773   -1.0774    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    0.5327   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.5496   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -0.2703   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.8811   -0.7864 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -0.1466   -0.8029 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -0.2484    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.9822    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.0714   -0.2812 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8933    0.0366   -1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -0.8314   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    1.4768    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    1.4633   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    1.0629   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    1.3276    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393   -0.8023    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -1.0205   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    0.7776    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.7435    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -1.9649    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -1.1445    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    1.5685    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  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
 11 13  2  0
 11 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      -2.461 -10.010   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -2.461  -8.470   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.921  -8.470   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.461  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127  -6.160   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.127  -4.620   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.206  -3.850   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

COMPND    HMDB0246681
HETATM    1  O1  UNL     1      -4.660  -1.523  -1.356  1.00  0.00           O  
HETATM    2  S1  UNL     1      -4.574  -0.475  -0.297  1.00  0.00           S  
HETATM    3  O2  UNL     1      -4.477  -1.077   1.087  1.00  0.00           O  
HETATM    4  O3  UNL     1      -5.915   0.533  -0.319  1.00  0.00           O  
HETATM    5  C1  UNL     1      -3.140   0.550  -0.537  1.00  0.00           C  
HETATM    6  C2  UNL     1      -1.861  -0.270  -0.534  1.00  0.00           C  
HETATM    7  S2  UNL     1      -0.482   0.881  -0.786  1.00  0.00           S  
HETATM    8  S3  UNL     1       1.380  -0.147  -0.803  1.00  0.00           S  
HETATM    9  C3  UNL     1       2.078  -0.248   0.875  1.00  0.00           C  
HETATM   10  C4  UNL     1       3.389  -0.982   0.801  1.00  0.00           C  
HETATM   11  S4  UNL     1       4.487  -0.071  -0.281  1.00  0.00           S  
HETATM   12  O4  UNL     1       3.893   0.037  -1.645  1.00  0.00           O  
HETATM   13  O5  UNL     1       5.784  -0.831  -0.411  1.00  0.00           O  
HETATM   14  O6  UNL     1       4.738   1.477   0.324  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.648   1.463  -0.056  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.210   1.063  -1.536  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.133   1.328   0.227  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.739  -0.802   0.419  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.936  -1.020  -1.339  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.248   0.778   1.301  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.369  -0.743   1.547  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.206  -1.965   0.306  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.860  -1.145   1.772  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.344   1.569   1.241  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8
CONECT    8    9
CONECT    9   10   20   21
CONECT   10   11   22   23
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   24
END
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SMILES for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

OS(=O)(=O)CCSSCCS(O)(=O)=O
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INCHI for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S-CoM)2Kegg
Coenzyme mKegg
2,2'-DithiodiethanesulfonateGenerator
2,2'-DithiodiethanesulphonateGenerator
2,2'-Dithiodiethanesulphonic acidGenerator
2-[(2-Sulfoethyl)disulfanyl]ethane-1-sulfonateHMDB
2-[(2-Sulphoethyl)disulphanyl]ethane-1-sulphonateHMDB
2-[(2-Sulphoethyl)disulphanyl]ethane-1-sulphonic acidHMDB
DimesnaHMDB
2,2'-Dithiodiethanesulfonic acid, ammonium saltHMDB
2,2'-Dithiodiethanesulfonic acid, disodium saltHMDB
TavoceptHMDB
Disodium 2,2'-dithio-bis-ethane sulfonateHMDB
2,2'-Dithiodiethanesulfonic acidKEGG
Chemical FormulaC4H10O6S4
Average Molecular Weight282.36
Monoisotopic Molecular Weight281.936022738
IUPAC Name2-[(2-sulfoethyl)disulfanyl]ethane-1-sulfonic acid
Traditional Name2-[(2-sulfoethyl)disulfanyl]ethanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)CCSSCCS(O)(=O)=O
InChI Identifier
InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)
InChI KeyBYUKOOOZTSTOOH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Dialkyldisulfide
  • Organic disulfide
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-2.3ALOGPS
logP-1.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.68 m³·mol⁻¹ChemAxon
Polarizability24.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.01230932474
DeepCCS[M-H]-142.18530932474
DeepCCS[M-2H]-179.69230932474
DeepCCS[M+Na]+155.23130932474
AllCCS[M+H]+153.132859911
AllCCS[M+H-H2O]+150.232859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.632859911
AllCCS[M-H]-148.332859911
AllCCS[M+Na-2H]-149.632859911
AllCCS[M+HCOO]-151.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2'-Dithiodiethanesulfonic acidOS(=O)(=O)CCSSCCS(O)(=O)=O4576.6Standard polar33892256
2,2'-Dithiodiethanesulfonic acidOS(=O)(=O)CCSSCCS(O)(=O)=O1653.6Standard non polar33892256
2,2'-Dithiodiethanesulfonic acidOS(=O)(=O)CCSSCCS(O)(=O)=O2553.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,2'-Dithiodiethanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O2368.6Semi standard non polar33892256
2,2'-Dithiodiethanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O2373.0Standard non polar33892256
2,2'-Dithiodiethanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O4042.4Standard polar33892256
2,2'-Dithiodiethanesulfonic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C2458.8Semi standard non polar33892256
2,2'-Dithiodiethanesulfonic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C2534.2Standard non polar33892256
2,2'-Dithiodiethanesulfonic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C3469.7Standard polar33892256
2,2'-Dithiodiethanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O2634.2Semi standard non polar33892256
2,2'-Dithiodiethanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O2674.5Standard non polar33892256
2,2'-Dithiodiethanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O4023.7Standard polar33892256
2,2'-Dithiodiethanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2980.9Semi standard non polar33892256
2,2'-Dithiodiethanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C(C)(C)C3145.1Standard non polar33892256
2,2'-Dithiodiethanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C(C)(C)C3482.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2'-Dithiodiethanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-5910000000-2a24fd3250ca70e0edc82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 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 - 2,2'-Dithiodiethanesulfonic acid 10V, Positive-QTOFsplash10-008a-0940000000-3b9c68b963e63468b6b62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 20V, Positive-QTOFsplash10-000x-5900000000-10153d2f3c3cd76cde812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 40V, Positive-QTOFsplash10-001i-9100000000-113592dd18ff8a13b69a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 10V, Negative-QTOFsplash10-001i-0090000000-b7bb5a6723cb30bb63f52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 20V, Negative-QTOFsplash10-001r-9600000000-ce7dfe8f00021a24de5d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 40V, Negative-QTOFsplash10-01q9-9000000000-183a08ecfe5ae4e0cda32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID59067
KEGG Compound IDC19637
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65626
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1494821
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 ]