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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:55 UTC

HMDB ID

HMDB0015276

Secondary Accession Numbers

HMDB15276

Metabolite Identification

Common Name

Sulfoxone

Description

Sulfoxone is only found in individuals that have used or taken this drug. It is a water-soluble sulfone used as an antileprosy drug. It has been used with limited success in the treatment of dermatitis herpetiformis. Sulfoxone is a competitive inhibitor of bacterial enzyme dihydropteroate synthetase. The normal substrate for the enzyme, para-aminobenzoic acid (PABA) cannot bind as usual. The inhibited reaction is necessary in these organisms for the synthesis of folic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0015276
     RDKit          3D
Sulfoxone
 41 42  0  0  0  0  0  0  0  0999 V2000
    6.5464   -1.5576   -3.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -1.6047   -1.6308 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.0894   -0.2148   -1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -1.4415   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.2608   -0.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.1687   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.5499    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.1277    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    1.0146    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.5160    2.0261 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0575    3.0277    2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    1.0553    3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.8430    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.5098    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    0.9665   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -0.2491    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -0.8025   -0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372   -0.0912   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905   -0.9326   -1.9582 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7674   -2.2576   -2.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2258   -1.1869   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.9062    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.3685    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    1.7317    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.3104   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    0.3423   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -2.3633   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -1.3116    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    0.3184   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -1.4532    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.7077    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.4626   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    1.4710   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -1.7169   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    0.0554   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.8860   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5307   -0.3354   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -1.8746    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.8690    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    2.6361   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.8676   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

1145
  Mrv0541 02231215172D          

 25 26  0  0  1  0            999 V2000
    3.0790    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  3 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015276

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
NEDPPCHNEOMTJV-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O6S3

> <MOLECULAR_WEIGHT>
404.482

> <EXACT_MASS>
404.017048324

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.809354275958384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-{4-[(sulfinomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-1.032958323181652

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.8530723605179844

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4567201549425102

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05637101406165712

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
96.95240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfoxone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015276
     RDKit          3D
Sulfoxone
 41 42  0  0  0  0  0  0  0  0999 V2000
    6.5464   -1.5576   -3.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -1.6047   -1.6308 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.0894   -0.2148   -1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -1.4415   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.2608   -0.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.1687   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.5499    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.1277    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    1.0146    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.5160    2.0261 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0575    3.0277    2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    1.0553    3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.8430    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.5098    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    0.9665   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -0.2491    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -0.8025   -0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372   -0.0912   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905   -0.9326   -1.9582 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7674   -2.2576   -2.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2258   -1.1869   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.9062    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.3685    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    1.7317    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.3104   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    0.3423   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -2.3633   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -1.3116    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    0.3184   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -1.4532    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.7077    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.4626   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    1.4710   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -1.7169   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    0.0554   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.8860   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5307   -0.3354   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -1.8746    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.8690    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    2.6361   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.8676   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1145                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       5.747   0.000   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       4.414  -8.470   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       7.081   8.470   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       7.287   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.207   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -9.240   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.415   9.240   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.747  -9.240   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.747   9.240   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.747  -6.160   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       5.747   6.160   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.747   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.747   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.081   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.081  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.081   6.930   0.000  0.00  0.00           C+0
CONECT    1    4    5   12   13                                             
CONECT    2    6    8   24                                                  
CONECT    3    7    9   25                                                  
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10   18   24                                                       
CONECT   11   19   25                                                       
CONECT   12    1   14   16                                                  
CONECT   13    1   15   17                                                  
CONECT   14   12   20                                                       
CONECT   15   13   21                                                       
CONECT   16   12   22                                                       
CONECT   17   13   23                                                       
CONECT   18   10   20   22                                                  
CONECT   19   11   21   23                                                  
CONECT   20   14   18                                                       
CONECT   21   15   19                                                       
CONECT   22   16   18                                                       
CONECT   23   17   19                                                       
CONECT   24    2   10                                                       
CONECT   25    3   11                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0015276
HETATM    1  O1  UNL     1       6.546  -1.558  -3.066  1.00  0.00           O  
HETATM    2  S1  UNL     1       7.106  -1.605  -1.631  1.00  0.00           S  
HETATM    3  O2  UNL     1       8.089  -0.215  -1.459  1.00  0.00           O  
HETATM    4  C1  UNL     1       5.704  -1.442  -0.519  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.973  -0.261  -0.876  1.00  0.00           N  
HETATM    6  C2  UNL     1       3.794   0.169  -0.191  1.00  0.00           C  
HETATM    7  C3  UNL     1       3.291  -0.550   0.873  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.144  -0.128   1.536  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.466   1.015   1.165  1.00  0.00           C  
HETATM   10  S2  UNL     1       0.021   1.516   2.026  1.00  0.00           S  
HETATM   11  O3  UNL     1      -0.057   3.028   2.089  1.00  0.00           O  
HETATM   12  O4  UNL     1       0.202   1.055   3.460  1.00  0.00           O  
HETATM   13  C6  UNL     1      -1.416   0.843   1.342  1.00  0.00           C  
HETATM   14  C7  UNL     1      -2.097   1.510   0.351  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.261   0.967  -0.205  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.755  -0.249   0.225  1.00  0.00           C  
HETATM   17  N2  UNL     1      -4.944  -0.803  -0.344  1.00  0.00           N  
HETATM   18  C10 UNL     1      -5.637  -0.091  -1.375  1.00  0.00           C  
HETATM   19  S3  UNL     1      -7.090  -0.933  -1.958  1.00  0.00           S  
HETATM   20  O5  UNL     1      -6.767  -2.258  -2.620  1.00  0.00           O  
HETATM   21  O6  UNL     1      -8.226  -1.187  -0.725  1.00  0.00           O  
HETATM   22  C11 UNL     1      -3.057  -0.906   1.223  1.00  0.00           C  
HETATM   23  C12 UNL     1      -1.905  -0.368   1.773  1.00  0.00           C  
HETATM   24  C13 UNL     1       1.970   1.732   0.101  1.00  0.00           C  
HETATM   25  C14 UNL     1       3.120   1.310  -0.565  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.793   0.342  -0.697  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.088  -2.363  -0.554  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.143  -1.312   0.511  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.307   0.318  -1.670  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.822  -1.453   1.172  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.764  -0.708   2.371  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.789   2.463  -0.049  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.812   1.471  -0.984  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.309  -1.717  -0.015  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.958   0.055  -2.242  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.953   0.886  -0.954  1.00  0.00           H  
HETATM   37  H12 UNL     1      -8.531  -0.335  -0.325  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.431  -1.875   1.581  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.341  -0.869   2.559  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.464   2.636  -0.220  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.527   1.868  -1.405  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   29
CONECT    6    7    7   25
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   24
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   14   23
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17   22
CONECT   17   18   34
CONECT   18   19   35   36
CONECT   19   20   20   21
CONECT   21   37
CONECT   22   23   23   38
CONECT   23   39
CONECT   24   25   25   40
CONECT   25   41
END

HMDB0015276
     RDKit          3D
Sulfoxone
 41 42  0  0  0  0  0  0  0  0999 V2000
    6.5464   -1.5576   -3.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -1.6047   -1.6308 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.0894   -0.2148   -1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -1.4415   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.2608   -0.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.1687   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.5499    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.1277    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    1.0146    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.5160    2.0261 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0575    3.0277    2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    1.0553    3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.8430    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.5098    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    0.9665   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -0.2491    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -0.8025   -0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372   -0.0912   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905   -0.9326   -1.9582 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7674   -2.2576   -2.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2258   -1.1869   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.9062    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.3685    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    1.7317    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.3104   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    0.3423   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -2.3633   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -1.3116    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    0.3184   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -1.4532    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.7077    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.4626   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    1.4710   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -1.7169   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    0.0554   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.8860   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5307   -0.3354   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -1.8746    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.8690    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    2.6361   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.8676   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sulphoxone	Generator
Sodium aldesulphone	HMDB
Sodium sulfoxone	HMDB
Diasone	HMDB
Sulfoxone sodium	HMDB
Aldesulfon sodium	HMDB
Sulfoxone, disodium salt	HMDB
[(4-{4-[(sulfinomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinate	HMDB
[(4-{4-[(sulphinomethyl)amino]benzenesulphonyl}phenyl)amino]methanesulphinate	HMDB
[(4-{4-[(sulphinomethyl)amino]benzenesulphonyl}phenyl)amino]methanesulphinic acid	HMDB
Sulfoxone	MeSH

Chemical Formula

C₁₄H₁₆N₂O₆S₃

Average Molecular Weight

404.482

Monoisotopic Molecular Weight

404.017048324

IUPAC Name

[(4-{4-[(sulfinomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinic acid

Traditional Name

sulfoxone

CAS Registry Number

144-75-2

SMILES

OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1

InChI Identifier

InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)

InChI Key

NEDPPCHNEOMTJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Phenylalkylamine
Secondary aliphatic/aromatic amine
Sulfinic acid
Sulfone
Sulfonyl
Alkanesulfinic acid
Alkanesulfinic acid or derivatives
Sulfinic acid derivative
Secondary amine
Organic oxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organosulfur compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.63 g/L	Not Available
LogP	-2.8	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.63 g/L	ALOGPS
logP	1.38	ALOGPS
logP	-1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.056	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.95 m³·mol⁻¹	ChemAxon
Polarizability	38.81 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	193.889	31661259
DarkChem	[M-H]-	188.642	31661259
DeepCCS	[M+H]+	187.969	30932474
DeepCCS	[M-H]-	185.611	30932474
DeepCCS	[M-2H]-	219.029	30932474
DeepCCS	[M+Na]+	194.257	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.8	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.5	32859911
AllCCS	[M+HCOO]-	177.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfoxone	OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1	6183.2	Standard polar	33892256
Sulfoxone	OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1	3881.1	Standard non polar	33892256
Sulfoxone	OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1	4117.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfoxone,1TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	4174.7	Semi standard non polar	33892256
Sulfoxone,1TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	4834.0	Standard non polar	33892256
Sulfoxone,1TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	5502.9	Standard polar	33892256
Sulfoxone,1TMS,isomer #2	C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	4077.0	Semi standard non polar	33892256
Sulfoxone,1TMS,isomer #2	C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	4709.5	Standard non polar	33892256
Sulfoxone,1TMS,isomer #2	C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	5391.7	Standard polar	33892256
Sulfoxone,2TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C)C=C2)C=C1	4228.1	Semi standard non polar	33892256
Sulfoxone,2TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C)C=C2)C=C1	5256.9	Standard non polar	33892256
Sulfoxone,2TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C)C=C2)C=C1	4904.5	Standard polar	33892256
Sulfoxone,2TMS,isomer #2	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C	4119.0	Semi standard non polar	33892256
Sulfoxone,2TMS,isomer #2	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C	4920.9	Standard non polar	33892256
Sulfoxone,2TMS,isomer #2	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C	4854.1	Standard polar	33892256
Sulfoxone,2TMS,isomer #3	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1	4140.5	Semi standard non polar	33892256
Sulfoxone,2TMS,isomer #3	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1	5076.4	Standard non polar	33892256
Sulfoxone,2TMS,isomer #3	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1	4829.5	Standard polar	33892256
Sulfoxone,2TMS,isomer #4	C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1	4019.8	Semi standard non polar	33892256
Sulfoxone,2TMS,isomer #4	C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1	4947.2	Standard non polar	33892256
Sulfoxone,2TMS,isomer #4	C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1	4755.6	Standard polar	33892256
Sulfoxone,3TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4094.3	Semi standard non polar	33892256
Sulfoxone,3TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	5207.4	Standard non polar	33892256
Sulfoxone,3TMS,isomer #1	C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4361.9	Standard polar	33892256
Sulfoxone,3TMS,isomer #2	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	3976.3	Semi standard non polar	33892256
Sulfoxone,3TMS,isomer #2	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	5077.5	Standard non polar	33892256
Sulfoxone,3TMS,isomer #2	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	4323.5	Standard polar	33892256
Sulfoxone,4TMS,isomer #1	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	3897.3	Semi standard non polar	33892256
Sulfoxone,4TMS,isomer #1	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	5120.5	Standard non polar	33892256
Sulfoxone,4TMS,isomer #1	C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	3942.9	Standard polar	33892256
Sulfoxone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	4423.5	Semi standard non polar	33892256
Sulfoxone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	5162.4	Standard non polar	33892256
Sulfoxone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	5319.8	Standard polar	33892256
Sulfoxone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	4368.1	Semi standard non polar	33892256
Sulfoxone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	4982.6	Standard non polar	33892256
Sulfoxone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1	5271.1	Standard polar	33892256
Sulfoxone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C(C)(C)C)C=C2)C=C1	4726.4	Semi standard non polar	33892256
Sulfoxone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C(C)(C)C)C=C2)C=C1	5830.8	Standard non polar	33892256
Sulfoxone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C(C)(C)C)C=C2)C=C1	4737.2	Standard polar	33892256
Sulfoxone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4662.7	Semi standard non polar	33892256
Sulfoxone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C(C)(C)C	5466.5	Standard non polar	33892256
Sulfoxone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4716.9	Standard polar	33892256
Sulfoxone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4677.8	Semi standard non polar	33892256
Sulfoxone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1	5612.2	Standard non polar	33892256
Sulfoxone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4706.3	Standard polar	33892256
Sulfoxone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4602.8	Semi standard non polar	33892256
Sulfoxone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1	5437.8	Standard non polar	33892256
Sulfoxone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4685.9	Standard polar	33892256
Sulfoxone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4837.7	Semi standard non polar	33892256
Sulfoxone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	5950.9	Standard non polar	33892256
Sulfoxone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4374.3	Standard polar	33892256
Sulfoxone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4785.6	Semi standard non polar	33892256
Sulfoxone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	5780.7	Standard non polar	33892256
Sulfoxone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4349.8	Standard polar	33892256
Sulfoxone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4860.0	Semi standard non polar	33892256
Sulfoxone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	6003.6	Standard non polar	33892256
Sulfoxone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4100.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfoxone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0942000000-fa144ba1d91da00af91a	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfoxone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfoxone 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 - Sulfoxone 10V, Positive-QTOF	splash10-0a4i-0002900000-b79ac654dccbe6452a6d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 20V, Positive-QTOF	splash10-01p9-2139100000-282920b406e9a1d6fec7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 40V, Positive-QTOF	splash10-0c04-4952000000-0f1951a3a6edae661ff2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 10V, Negative-QTOF	splash10-0ik9-9013500000-8e2e9c226813b184bbfb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 20V, Negative-QTOF	splash10-03di-9001000000-63863cc52af9ddaa21ce	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 40V, Negative-QTOF	splash10-03di-9200000000-6aaeba4f6749f08ec307	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 10V, Positive-QTOF	splash10-0a4r-0005900000-fc5cdc283053918210f1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 20V, Positive-QTOF	splash10-0f79-0309200000-4579974264d964f0e032	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 40V, Positive-QTOF	splash10-0zfr-1947000000-cf7345cbebdb06956d3d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 10V, Negative-QTOF	splash10-0udi-0000900000-096ab467463498ad01e3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 20V, Negative-QTOF	splash10-0udr-0038900000-c5d13555dcabbbbfd39e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoxone 40V, Negative-QTOF	splash10-03e9-7394100000-2b9b6fbb112cb6c38947	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01145	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01145	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01145

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfoxone

METLIN ID

Not Available

PubChem Compound

5351

PDB ID

Not Available

ChEBI ID

553043

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

Not Available

Showing metabocard for Sulfoxone (HMDB0015276)

MOL for HMDB0015276 (Sulfoxone)

3D MOL for HMDB0015276 (Sulfoxone)

3D SDF for HMDB0015276 (Sulfoxone)

3D-SDF for HMDB0015276 (Sulfoxone)

PDB for HMDB0015276 (Sulfoxone)

3D PDB for HMDB0015276 (Sulfoxone)

SMILES for HMDB0015276 (Sulfoxone)

INCHI for HMDB0015276 (Sulfoxone)

Structure for HMDB0015276 (Sulfoxone)

3D Structure for HMDB0015276 (Sulfoxone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra