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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:44:05 UTC

Update Date

2021-09-26 23:03:21 UTC

HMDB ID

HMDB0251376

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimethane sulfonate

Description

2-[(4-formyl-3-methylphenyl)[2-(methanesulfonyloxy)ethyl]amino]ethyl methanesulfonate belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Based on a literature review very few articles have been published on 2-[(4-formyl-3-methylphenyl)[2-(methanesulfonyloxy)ethyl]amino]ethyl methanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethane sulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethane sulfonate 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

HMDB0251376
     RDKit          3D
Dimethane sulfonate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.5585   -2.8529   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -2.5587   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.2684   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -0.9456    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.4013    0.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.9825    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.0510    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.6901   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -0.3250   -0.6059 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7395   -0.7970    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -1.5637   -1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.4280   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.1838    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    2.2658    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.9538    0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    4.1820   -0.0681 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9039    5.4960    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    3.5750   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    4.6706   -0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.0166    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -3.3146    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -3.6105   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -4.9925   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -5.9292   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -3.1750   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.5590   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.8893   -2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.4195   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    1.8927    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    1.3346    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.4019   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.7804    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    0.0736    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -1.4353    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -1.3821    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.5149    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    1.6075    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    1.8434   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    2.9517    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    5.8682    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    6.2903    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    5.1306    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.8074    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -4.1347    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -5.2278   -1.7996 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
  4 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 22  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END


  Mrv1652309112110442D          

 24 24  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  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  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251376

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=O)C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3

> <INCHI_KEY>
CQVKMVQRSNNAGO-UHFFFAOYSA-N

> <FORMULA>
C14H21NO7S2

> <MOLECULAR_WEIGHT>
379.44

> <EXACT_MASS>
379.075944368

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85979983511749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-formyl-3-methylphenyl)[2-(methanesulfonyloxy)ethyl]amino]ethyl methanesulfonate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.7993378293333344

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9317173080802693

> <JCHEM_POLAR_SURFACE_AREA>
107.04999999999998

> <JCHEM_REFRACTIVITY>
90.20139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-formyl-3-methylphenyl)[2-(methanesulfonyloxy)ethyl]amino]ethyl methanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251376
     RDKit          3D
Dimethane sulfonate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.5585   -2.8529   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -2.5587   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.2684   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -0.9456    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.4013    0.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.9825    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.0510    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.6901   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -0.3250   -0.6059 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7395   -0.7970    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -1.5637   -1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.4280   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.1838    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    2.2658    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.9538    0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    4.1820   -0.0681 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9039    5.4960    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    3.5750   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    4.6706   -0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.0166    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -3.3146    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -3.6105   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -4.9925   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -5.9292   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -3.1750   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.5590   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.8893   -2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.4195   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    1.8927    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    1.3346    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.4019   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.7804    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    0.0736    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -1.4353    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -1.3821    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.5149    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    1.6075    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    1.8434   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    2.9517    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    5.8682    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    6.2903    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    5.1306    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.8074    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -4.1347    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -5.2278   -1.7996 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
  4 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 22  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -5.335   1.540   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      -6.875   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.795   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -5.335  -3.080   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      -6.105  -1.746   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.565  -4.414   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    8   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    3   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0251376
HETATM    1  C1  UNL     1      -1.559  -2.853  -2.640  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.056  -2.559  -1.262  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.809  -1.268  -0.851  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.343  -0.946   0.428  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.108   0.401   0.789  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.185   0.982   0.643  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.229   0.051   0.105  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.462   0.690  -0.008  1.00  0.00           O  
HETATM    9  S1  UNL     1       4.648  -0.325  -0.606  1.00  0.00           S  
HETATM   10  C7  UNL     1       5.740  -0.797   0.714  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.092  -1.564  -1.215  1.00  0.00           O  
HETATM   12  O3  UNL     1       5.482   0.428  -1.612  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.203   1.184   1.296  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.634   2.266   0.332  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.693   2.954   0.928  1.00  0.00           O  
HETATM   16  S2  UNL     1      -3.256   4.182  -0.068  1.00  0.00           S  
HETATM   17  C10 UNL     1      -3.904   5.496   0.901  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.323   3.575  -0.950  1.00  0.00           O  
HETATM   19  O6  UNL     1      -2.082   4.671  -0.868  1.00  0.00           O  
HETATM   20  C11 UNL     1      -0.139  -2.017   1.276  1.00  0.00           C  
HETATM   21  C12 UNL     1      -0.384  -3.315   0.873  1.00  0.00           C  
HETATM   22  C13 UNL     1      -0.843  -3.611  -0.390  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.105  -4.993  -0.812  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.905  -5.929  -0.023  1.00  0.00           O  
HETATM   25  H1  UNL     1      -0.764  -3.175  -3.320  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.405  -3.559  -2.556  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.023  -1.889  -2.998  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.964  -0.420  -1.508  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.198   1.893   0.008  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.509   1.335   1.658  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.905  -0.402  -0.851  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.338  -0.780   0.840  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.156   0.074   1.247  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.239  -1.435   1.464  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.604  -1.382   0.336  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.063   0.515   1.558  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.879   1.608   2.269  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.043   1.843  -0.607  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.777   2.952   0.173  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.083   5.868   1.555  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.241   6.290   0.183  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.733   5.131   1.527  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.225  -1.807   2.289  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.218  -4.135   1.551  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.472  -5.228  -1.800  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   22
CONECT    3    4   28
CONECT    4    5   20   20
CONECT    5    6   13
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9
CONECT    9   10   11   11   12
CONECT    9   12
CONECT   10   33   34   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   17   18   18   19
CONECT   16   19
CONECT   17   40   41   42
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23
CONECT   23   24   24   45
END

HMDB0251376
     RDKit          3D
Dimethane sulfonate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.5585   -2.8529   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -2.5587   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.2684   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -0.9456    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.4013    0.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.9825    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.0510    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.6901   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -0.3250   -0.6059 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7395   -0.7970    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -1.5637   -1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.4280   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.1838    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    2.2658    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.9538    0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    4.1820   -0.0681 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9039    5.4960    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    3.5750   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    4.6706   -0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.0166    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -3.3146    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -3.6105   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -4.9925   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -5.9292   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -3.1750   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -3.5590   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.8893   -2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.4195   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    1.8927    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    1.3346    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.4019   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.7804    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    0.0736    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -1.4353    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -1.3821    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.5149    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    1.6075    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    1.8434   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    2.9517    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    5.8682    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    6.2903    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    5.1306    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.8074    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -4.1347    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -5.2278   -1.7996 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
  4 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 22  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(4-Formyl-3-methylphenyl)[2-(methanesulfonyloxy)ethyl]amino]ethyl methanesulfonic acid	Generator
2-[(4-Formyl-3-methylphenyl)[2-(methanesulphonyloxy)ethyl]amino]ethyl methanesulphonate	Generator
2-[(4-Formyl-3-methylphenyl)[2-(methanesulphonyloxy)ethyl]amino]ethyl methanesulphonic acid	Generator
Dimethane sulfonic acid	Generator
Dimethane sulphonate	Generator
Dimethane sulphonic acid	Generator
4-(Bis(2-((methylsulfonyl)oxy)ethyl)amino)-2-methylbenzaldehyde	MeSH

Chemical Formula

C₁₄H₂₁NO₇S₂

Average Molecular Weight

379.44

Monoisotopic Molecular Weight

379.075944368

IUPAC Name

2-[(4-formyl-3-methylphenyl)[2-(methanesulfonyloxy)ethyl]amino]ethyl methanesulfonate

Traditional Name

2-[(4-formyl-3-methylphenyl)[2-(methanesulfonyloxy)ethyl]amino]ethyl methanesulfonate

CAS Registry Number

Not Available

SMILES

CC1=C(C=O)C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O

InChI Identifier

InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3

InChI Key

CQVKMVQRSNNAGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Benzaldehyde
Benzoyl
Tertiary aliphatic/aromatic amine
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Aryl-aldehyde
Toluene
Sulfonic acid ester
Organosulfonic acid ester
Methanesulfonate
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary amine
Organopnictogen compound
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aldehyde
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
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	0.44	ALOGPS
logP	0.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-0.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.2 m³·mol⁻¹	ChemAxon
Polarizability	37.86 Å³	ChemAxon
Number of Rings	1	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]+	187.261	30932474
DeepCCS	[M-H]-	184.903	30932474
DeepCCS	[M-2H]-	218.137	30932474
DeepCCS	[M+Na]+	193.364	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	180.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethane sulfonate	CC1=C(C=O)C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O	5084.4	Standard polar	33892256
Dimethane sulfonate	CC1=C(C=O)C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O	2764.8	Standard non polar	33892256
Dimethane sulfonate	CC1=C(C=O)C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O	3158.7	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 - Dimethane sulfonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adj-4593000000-ef46a8eff9cc9f3706f2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethane sulfonate 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 - Dimethane sulfonate 10V, Positive-QTOF	splash10-001i-1019000000-11c3a9f2bd44f494acca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethane sulfonate 20V, Positive-QTOF	splash10-03ka-4950000000-874919c90122850eb122	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethane sulfonate 40V, Positive-QTOF	splash10-03gi-9400000000-a652b882409d16d8405f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethane sulfonate 10V, Negative-QTOF	splash10-004i-5019000000-fe2fca32c8d00527d909	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethane sulfonate 20V, Negative-QTOF	splash10-0006-9533000000-69ff97aff8225af24dba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethane sulfonate 40V, Negative-QTOF	splash10-000y-6900000000-b30101ba6d69fb4e1bc0	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

285957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Dimethane sulfonate (HMDB0251376)

MOL for HMDB0251376 (Dimethane sulfonate)

3D MOL for HMDB0251376 (Dimethane sulfonate)

3D SDF for HMDB0251376 (Dimethane sulfonate)

3D-SDF for HMDB0251376 (Dimethane sulfonate)

PDB for HMDB0251376 (Dimethane sulfonate)

3D PDB for HMDB0251376 (Dimethane sulfonate)

SMILES for HMDB0251376 (Dimethane sulfonate)

INCHI for HMDB0251376 (Dimethane sulfonate)

Structure for HMDB0251376 (Dimethane sulfonate)

3D Structure for HMDB0251376 (Dimethane sulfonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra