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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:21:34 UTC

Update Date

2021-09-26 23:06:11 UTC

HMDB ID

HMDB0253151

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,6-Hexanediol, dimethanesulfonate

Description

1,6-Hexanediol, dimethanesulfonate belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H). Based on a literature review very few articles have been published on 1,6-Hexanediol, dimethanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,6-hexanediol, dimethanesulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,6-Hexanediol, dimethanesulfonate 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

HMDB0253151
     RDKit          3D
1,6-Hexanediol, dimethanesulfonate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -6.2099    0.0839    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279    0.1120   -0.7373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2259    1.4495   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -0.1343   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -1.0472   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -0.7240   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.7624   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.0605   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.5694   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.6165    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.0661    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    0.5858    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    0.1912    1.5228 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1653    0.2019    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.2066    2.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    1.1663    2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277   -0.4385    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.4444    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113    1.1401    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -1.3980   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    0.3093   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -1.7961   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -0.3654    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.5721   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.9352   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    1.1596    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.2241   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.0688   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.3081    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.8919    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.7053    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.8328    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.7915    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.6110   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  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  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END


  Mrv1652309112113212D          

 16 15  0  0  0  0            999 V2000
   -2.3349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 C   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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253151

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)OCCCCCCOS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O6S2/c1-15(9,10)13-7-5-3-4-6-8-14-16(2,11)12/h3-8H2,1-2H3

> <INCHI_KEY>
WZOJEWBBWCYINS-UHFFFAOYSA-N

> <FORMULA>
C8H18O6S2

> <MOLECULAR_WEIGHT>
274.35

> <EXACT_MASS>
274.054480648

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.888140403498582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(methanesulfonyloxy)hexyl methanesulfonate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.13010910399999998

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
58.77060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methanesulfonyloxy)hexyl methanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253151
     RDKit          3D
1,6-Hexanediol, dimethanesulfonate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -6.2099    0.0839    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279    0.1120   -0.7373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2259    1.4495   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -0.1343   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -1.0472   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -0.7240   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.7624   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.0605   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.5694   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.6165    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.0661    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    0.5858    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    0.1912    1.5228 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1653    0.2019    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.2066    2.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    1.1663    2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277   -0.4385    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.4444    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113    1.1401    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -1.3980   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    0.3093   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -1.7961   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -0.3654    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.5721   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.9352   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    1.1596    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.2241   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.0688   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.3081    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.8919    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.7053    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.8328    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.7915    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.6110   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  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  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  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      -4.358   0.564   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -3.025   1.334   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -2.255   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.795   2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.691   2.104   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.645   1.334   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       8.978   2.104   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      10.312   2.874   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.748   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.208   3.437   0.000  0.00  0.00           C+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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0253151
HETATM    1  C1  UNL     1      -6.210   0.084   0.474  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.928   0.112  -0.737  1.00  0.00           S  
HETATM    3  O1  UNL     1      -4.226   1.449  -0.662  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.445  -0.134  -2.116  1.00  0.00           O  
HETATM    5  O3  UNL     1      -3.738  -1.047  -0.430  1.00  0.00           O  
HETATM    6  C2  UNL     1      -2.658  -0.724  -1.244  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.340  -0.762  -0.499  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.358   0.060  -1.319  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.722   0.569  -0.402  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.469  -0.617   0.178  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.358  -0.066   1.286  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.421   0.586   0.683  1.00  0.00           O  
HETATM   13  S2  UNL     1       4.818   0.191   1.523  1.00  0.00           S  
HETATM   14  C8  UNL     1       6.165   0.202   0.378  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.623  -1.207   2.053  1.00  0.00           O  
HETATM   16  O6  UNL     1       5.046   1.166   2.637  1.00  0.00           O  
HETATM   17  H1  UNL     1      -7.128  -0.439   0.133  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.887  -0.444   1.397  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.511   1.140   0.680  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.573  -1.398  -2.111  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.739   0.309  -1.667  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.966  -1.796  -0.460  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.415  -0.365   0.525  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.047  -0.572  -2.121  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.896   0.935  -1.744  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.259   1.160   0.411  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.420   1.224  -0.944  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.040  -1.069  -0.643  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.710  -1.308   0.612  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.677  -0.892   1.939  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.755   0.705   1.798  1.00  0.00           H  
HETATM   32  H16 UNL     1       6.985   0.833   0.800  1.00  0.00           H  
HETATM   33  H17 UNL     1       6.606  -0.792   0.204  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.897   0.611  -0.610  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13
CONECT   13   14   15   15   16
CONECT   13   16
CONECT   14   32   33   34
END

HMDB0253151
     RDKit          3D
1,6-Hexanediol, dimethanesulfonate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -6.2099    0.0839    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279    0.1120   -0.7373 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2259    1.4495   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -0.1343   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -1.0472   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -0.7240   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.7624   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.0605   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.5694   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.6165    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.0661    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    0.5858    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    0.1912    1.5228 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1653    0.2019    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.2066    2.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    1.1663    2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277   -0.4385    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.4444    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113    1.1401    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -1.3980   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    0.3093   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -1.7961   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -0.3654    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.5721   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.9352   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    1.1596    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.2241   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.0688   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.3081    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.8919    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.7053    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.8328    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.7915    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.6110   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  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  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,6-Hexanediol, dimethanesulfonic acid	Generator
1,6-Hexanediol, dimethanesulphonate	Generator
1,6-Hexanediol, dimethanesulphonic acid	Generator

Chemical Formula

C₈H₁₈O₆S₂

Average Molecular Weight

274.35

Monoisotopic Molecular Weight

274.054480648

IUPAC Name

6-(methanesulfonyloxy)hexyl methanesulfonate

Traditional Name

6-(methanesulfonyloxy)hexyl methanesulfonate

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)OCCCCCCOS(C)(=O)=O

InChI Identifier

InChI=1S/C8H18O6S2/c1-15(9,10)13-7-5-3-4-6-8-14-16(2,11)12/h3-8H2,1-2H3

InChI Key

WZOJEWBBWCYINS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acid esters

Alternative Parents

Substituents

Organosulfonic acid ester
Sulfonic acid ester
Sulfonyl
Methanesulfonate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-0.1	ALOGPS
logP	0.13	ChemAxon
logS	-2.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	58.77 m³·mol⁻¹	ChemAxon
Polarizability	27.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.842	30932474
DeepCCS	[M-H]-	154.47	30932474
DeepCCS	[M-2H]-	191.399	30932474
DeepCCS	[M+Na]+	166.937	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	158.4	32859911
AllCCS	[M+NH4]+	164.5	32859911
AllCCS	[M+Na]+	165.3	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	158.5	32859911
AllCCS	[M+HCOO]-	159.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,6-Hexanediol, dimethanesulfonate	CS(=O)(=O)OCCCCCCOS(C)(=O)=O	4230.6	Standard polar	33892256
1,6-Hexanediol, dimethanesulfonate	CS(=O)(=O)OCCCCCCOS(C)(=O)=O	1879.8	Standard non polar	33892256
1,6-Hexanediol, dimethanesulfonate	CS(=O)(=O)OCCCCCCOS(C)(=O)=O	2056.7	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 - 1,6-Hexanediol, dimethanesulfonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-2910000000-0c78323346f0bdaa5fbd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,6-Hexanediol, dimethanesulfonate 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 - 1,6-Hexanediol, dimethanesulfonate 10V, Positive-QTOF	splash10-004i-2390000000-c954d5f0894aa9182544	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Hexanediol, dimethanesulfonate 20V, Positive-QTOF	splash10-0a5a-9100000000-10710c7873e5b181fec1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Hexanediol, dimethanesulfonate 40V, Positive-QTOF	splash10-001i-9000000000-9c69ce8880b6258ecdde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Hexanediol, dimethanesulfonate 10V, Negative-QTOF	splash10-00di-0090000000-e0686e16670b4835263f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Hexanediol, dimethanesulfonate 20V, Negative-QTOF	splash10-00di-1290000000-89610a9af040e3a2ba67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Hexanediol, dimethanesulfonate 40V, Negative-QTOF	splash10-002f-9000000000-64567c269d3b0d6feb2f	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

128559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145735

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 1,6-Hexanediol, dimethanesulfonate (HMDB0253151)

MOL for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

3D MOL for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

3D SDF for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

3D-SDF for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

PDB for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

3D PDB for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

SMILES for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

INCHI for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

Structure for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

3D Structure for HMDB0253151 (1,6-Hexanediol, dimethanesulfonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra