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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:03 UTC

HMDB ID

HMDB0015621

Secondary Accession Numbers

HMDB15621

Metabolite Identification

Common Name

Sulfadimethoxine

Description

Sulfadimethoxine, also known as abcid or agribon, belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. It is widely available in Russia as an over-the-counter drug manufactured by a number of Russian pharmaceutical companies. Sulfadimethoxine is a drug which is used for use in the treatment of infections. Sulfadimethoxine is a moderately basic compound (based on its pKa). Sulfadimethoxine (trade name Di-Methox) is a sulfonamide antibacterial. Long-acting sulfonamide, antibacterial agent. Sulfadimethoxine is used to treat many infections including treatment of respiratory, urinary tract, enteric, and soft tissue infections. Sulfadimethoxine has been shown to be effective against streptococci, klebsiella, proteus, shigella, staphylococci, escherichia, and salmonella.

Structure

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

HMDB0015621
     RDKit          3D
Sulfadimethoxine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.4472   -2.7844    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -1.7241    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.7937    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    0.2272    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.1833   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    2.2468   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.5675    0.8867 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5360    3.8695    0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.7946    2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.2551    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.1448    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.1636    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -0.7869    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -1.7878    1.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.7238    2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.2917    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.0867   -1.8235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.1230   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.0475   -3.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    1.0165   -4.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -0.8259   -1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -2.5408    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -3.6885    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -3.0847   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    0.2466    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.9297   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.9053   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.1419   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.7928    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -2.5125    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -1.4611    3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.3275    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.5995   -4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.2329   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.9522   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
M  END


  Mrv0541 12101320452D          

 21 22  0  0  0  0            999 V2000
    0.7589    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.6141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -0.4484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -3.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    2.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3 20  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015621

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
ZZORFUFYDOWNEF-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O4S

> <MOLECULAR_WEIGHT>
310.329

> <EXACT_MASS>
310.073575646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.59705034803726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.2608333366666664

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.905270599396808

> <JCHEM_PKA_STRONGEST_BASIC>
1.9538476663144784

> <JCHEM_POLAR_SURFACE_AREA>
116.43

> <JCHEM_REFRACTIVITY>
77.75430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfadimethoxine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015621
     RDKit          3D
Sulfadimethoxine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.4472   -2.7844    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -1.7241    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.7937    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    0.2272    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.1833   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    2.2468   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.5675    0.8867 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5360    3.8695    0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.7946    2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.2551    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.1448    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.1636    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -0.7869    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -1.7878    1.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.7238    2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.2917    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.0867   -1.8235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.1230   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.0475   -3.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    1.0165   -4.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -0.8259   -1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -2.5408    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -3.6885    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -3.0847   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    0.2466    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.9297   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.9053   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.1419   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.7928    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -2.5125    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -1.4611    3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.3275    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.5995   -4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.2329   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.9522   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 10-DEC-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-DEC-13         0                                  
HETATM    1  C   UNK     0       1.417   3.783   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.750   3.013   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.750   1.473   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.417   0.703   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.083   1.473   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.251   0.703   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0      -1.251  -0.837   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -2.791  -0.837   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.289  -0.837   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.251  -2.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.083  -3.147   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.083  -4.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.251  -5.457   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.251  -6.997   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.585  -4.687   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.585  -3.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.083   3.013   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.417   5.323   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.750   6.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.084   0.703   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.084  -0.837   0.000  0.00  0.00           C+0
CONECT    1   18    2   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2   20    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   10   15                                                       
CONECT   17    1    5                                                       
CONECT   18    1   19                                                       
CONECT   19   18                                                            
CONECT   20    3   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0015621
HETATM    1  C1  UNL     1      -3.447  -2.784   0.979  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.555  -1.724   1.077  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.318  -0.794   0.083  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.404   0.227   0.288  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.113   1.183  -0.642  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.211   2.247  -0.482  1.00  0.00           N  
HETATM    7  S1  UNL     1       0.769   2.568   0.887  1.00  0.00           S  
HETATM    8  O2  UNL     1       1.536   3.869   0.685  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.102   2.795   2.094  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.889   1.255   1.155  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.045   1.145   0.370  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.982   0.164   0.531  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.809  -0.787   1.514  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.805  -1.788   1.648  1.00  0.00           N  
HETATM   15  C9  UNL     1       2.684  -0.724   2.317  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.748   0.292   2.125  1.00  0.00           C  
HETATM   17  N3  UNL     1      -1.787   1.087  -1.823  1.00  0.00           N  
HETATM   18  C11 UNL     1      -2.665   0.123  -2.046  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.345   0.047  -3.274  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.069   1.016  -4.252  1.00  0.00           C  
HETATM   21  N4  UNL     1      -2.943  -0.826  -1.104  1.00  0.00           N  
HETATM   22  H1  UNL     1      -4.487  -2.541   1.279  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.139  -3.688   1.529  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.492  -3.085  -0.104  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.926   0.247   1.237  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.120   2.930  -1.291  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.160   1.905  -0.398  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.860   0.142  -0.120  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.380  -1.793   2.516  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.985  -2.512   0.919  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.541  -1.461   3.086  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.882   0.328   2.764  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.291   0.600  -4.930  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.000   1.233  -4.813  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.658   1.952  -3.802  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   25
CONECT    5    6   17   17
CONECT    6    7   26
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   16
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   15
CONECT   14   29   30
CONECT   15   16   16   31
CONECT   16   32
CONECT   17   18
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   33   34   35
END

HMDB0015621
     RDKit          3D
Sulfadimethoxine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.4472   -2.7844    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -1.7241    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.7937    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    0.2272    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.1833   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    2.2468   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.5675    0.8867 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5360    3.8695    0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.7946    2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.2551    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.1448    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.1636    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -0.7869    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -1.7878    1.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.7238    2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.2917    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.0867   -1.8235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.1230   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.0475   -3.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    1.0165   -4.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -0.8259   -1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -2.5408    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -3.6885    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -3.0847   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    0.2466    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.9297   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.9053   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.1419   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.7928    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -2.5125    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -1.4611    3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.3275    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.5995   -4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.2329   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.9522   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Dimethoxy-6-sulfanilamido-1,3-diazine	ChEBI
2,6-Dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine	ChEBI
2,6-Dimethoxy-4-sulfanilamidopyrimidine	ChEBI
4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide	ChEBI
6-Sulfanilamido-2,4-dimethoxypyrimidine	ChEBI
Abcid	ChEBI
Agribon	ChEBI
N(1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide	ChEBI
Sulfadimethoxinum	ChEBI
Sulfadimethoxydiazine	ChEBI
Sulfadimetoxina	ChEBI
Sulphadimethoxine	ChEBI
2,4-Dimethoxy-6-sulphanilamido-1,3-diazine	Generator
2,6-Dimethoxy-4-(p-aminobenzenesulphonamido)pyrimidine	Generator
2,6-Dimethoxy-4-sulphanilamidopyrimidine	Generator
4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulphonamide	Generator
6-Sulphanilamido-2,4-dimethoxypyrimidine	Generator
N(1)-(2,6-Dimethoxy-4-pyrimidinyl)sulphanilamide	Generator
Sulphadimethoxinum	Generator
Sulphadimethoxydiazine	Generator
Sulphadimetoxina	Generator
Deposul	HMDB

Chemical Formula

C₁₂H₁₄N₄O₄S

Average Molecular Weight

310.329

Monoisotopic Molecular Weight

310.073575646

IUPAC Name

4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

Traditional Name

sulfadimethoxine

CAS Registry Number

122-11-2

SMILES

COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1

InChI Identifier

InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

InChI Key

ZZORFUFYDOWNEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Alkyl aryl ether
Pyrimidine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Ether
Azacycle
Organic oxygen compound
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:32161 )
substituted aniline (CHEBI:32161 )
sulfonamide (CHEBI:32161 )
pyrimidines (CHEBI:32161 )
sulfonamide antibiotic (CHEBI:32161 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0015621)

Biofluid or Excreta

Blood (HMDB: HMDB0015621)
Urine (HMDB: HMDB0015621)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015621)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0015621)

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	McLean	172.38	30932474
[M+H]+	McLean	170.16	30932474
[M+H]+	Not Available	167.748	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000719

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	1.08	ALOGPS
logP	1.26	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.91	ChemAxon
pKa (Strongest Basic)	1.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.75 m³·mol⁻¹	ChemAxon
Polarizability	29.6 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]+	173.084	31661259
DarkChem	[M-H]-	171.667	31661259
DeepCCS	[M+H]+	174.18	30932474
DeepCCS	[M-H]-	171.822	30932474
DeepCCS	[M-2H]-	204.709	30932474
DeepCCS	[M+Na]+	180.273	30932474
AllCCS	[M+H]+	170.6	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	173.7	32859911
AllCCS	[M+Na]+	174.6	32859911
AllCCS	[M-H]-	167.2	32859911
AllCCS	[M+Na-2H]-	167.2	32859911
AllCCS	[M+HCOO]-	167.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfadimethoxine	COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1	4644.4	Standard polar	33892256
Sulfadimethoxine	COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1	2874.4	Standard non polar	33892256
Sulfadimethoxine	COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1	2810.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfadimethoxine,1TMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(OC)=N1	3179.5	Semi standard non polar	33892256
Sulfadimethoxine,1TMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(OC)=N1	2814.8	Standard non polar	33892256
Sulfadimethoxine,1TMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(OC)=N1	4404.5	Standard polar	33892256
Sulfadimethoxine,1TMS,isomer #2	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1	2861.2	Semi standard non polar	33892256
Sulfadimethoxine,1TMS,isomer #2	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1	2738.2	Standard non polar	33892256
Sulfadimethoxine,1TMS,isomer #2	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1	4531.9	Standard polar	33892256
Sulfadimethoxine,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(OC)=N1	2912.8	Semi standard non polar	33892256
Sulfadimethoxine,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(OC)=N1	2855.0	Standard non polar	33892256
Sulfadimethoxine,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(OC)=N1	3934.1	Standard polar	33892256
Sulfadimethoxine,2TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(OC)=N1	2891.6	Semi standard non polar	33892256
Sulfadimethoxine,2TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(OC)=N1	2870.0	Standard non polar	33892256
Sulfadimethoxine,2TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(OC)=N1	4084.6	Standard polar	33892256
Sulfadimethoxine,3TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(OC)=N1	2794.8	Semi standard non polar	33892256
Sulfadimethoxine,3TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(OC)=N1	2945.1	Standard non polar	33892256
Sulfadimethoxine,3TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(OC)=N1	3693.8	Standard polar	33892256
Sulfadimethoxine,1TBDMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3394.3	Semi standard non polar	33892256
Sulfadimethoxine,1TBDMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3034.4	Standard non polar	33892256
Sulfadimethoxine,1TBDMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	4364.8	Standard polar	33892256
Sulfadimethoxine,1TBDMS,isomer #2	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1	3130.9	Semi standard non polar	33892256
Sulfadimethoxine,1TBDMS,isomer #2	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1	2965.2	Standard non polar	33892256
Sulfadimethoxine,1TBDMS,isomer #2	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1	4490.3	Standard polar	33892256
Sulfadimethoxine,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3389.7	Semi standard non polar	33892256
Sulfadimethoxine,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3302.0	Standard non polar	33892256
Sulfadimethoxine,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3942.8	Standard polar	33892256
Sulfadimethoxine,2TBDMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3406.4	Semi standard non polar	33892256
Sulfadimethoxine,2TBDMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3296.4	Standard non polar	33892256
Sulfadimethoxine,2TBDMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	4016.8	Standard polar	33892256
Sulfadimethoxine,3TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3488.7	Semi standard non polar	33892256
Sulfadimethoxine,3TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3594.7	Standard non polar	33892256
Sulfadimethoxine,3TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(OC)=N1	3789.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfadimethoxine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-4950000000-007497762ea1c35c4e34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfadimethoxine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-qTof , Positive-QTOF	splash10-0a4i-3910000000-0ac9853510aee4214006	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-000t-0960000000-4c56988c713477efd105	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0009000000-f2128f2fce62999cb716	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0009000000-ccda245feefab7d2bd86	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-0a4i-2429000000-29cebf2b6eb7f0d6fa3d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-014i-8910000000-8accee4b36ee278d892f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-014i-9700000000-4424c4504af2babbb3be	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-014i-9600000000-83e5ad4bc8bfce2e0713	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0009000000-88d4fd97a1710d90ea0a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0009000000-d5196629814cc9a54aa8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-0a4i-2429000000-d8e5bcd5f851f3c92887	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-01b9-6900000000-64279bf9c022308e0a22	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-01b9-8900000000-3ace2e3886f14e2ea920	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-014i-9400000000-e2fed07103b2f17ab4cc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-ITFT , negative-QTOF	splash10-000t-0960000000-e0d34039fdec2c716285	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-QFT , negative-QTOF	splash10-0a4i-0009000000-6a816a27b2d84825241f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-QTOF , positive-QTOF	splash10-0bt9-0905000000-78aa6da956c32ba36241	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0910000000-7b5873eb9276bcb413be	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfadimethoxine LC-ESI-QTOF , positive-QTOF	splash10-0k96-0910000000-24de656de5a8714caacb	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfadimethoxine 10V, Positive-QTOF	splash10-03di-0329000000-144fa34c18dc427b2420	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfadimethoxine 20V, Positive-QTOF	splash10-0a4i-1921000000-962f62f2201c721e8295	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfadimethoxine 40V, Positive-QTOF	splash10-0629-9710000000-05994b472f188c352100	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfadimethoxine 10V, Negative-QTOF	splash10-0a4i-0029000000-1014e75b24ff853934e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfadimethoxine 20V, Negative-QTOF	splash10-0a4i-9143000000-7c532de871b5983afcd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfadimethoxine 40V, Negative-QTOF	splash10-0a4i-9110000000-5faa45e484029ce5d481	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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 DB06150	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06150	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06150

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010661

KNApSAcK ID

Not Available

Chemspider ID

5132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfadimethoxine

METLIN ID

Not Available

PubChem Compound

5323

PDB ID

Not Available

ChEBI ID

32161

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)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Sulfadimethoxine (HMDB0015621)

MOL for HMDB0015621 (Sulfadimethoxine)

3D MOL for HMDB0015621 (Sulfadimethoxine)

3D SDF for HMDB0015621 (Sulfadimethoxine)

3D-SDF for HMDB0015621 (Sulfadimethoxine)

PDB for HMDB0015621 (Sulfadimethoxine)

3D PDB for HMDB0015621 (Sulfadimethoxine)

SMILES for HMDB0015621 (Sulfadimethoxine)

INCHI for HMDB0015621 (Sulfadimethoxine)

Structure for HMDB0015621 (Sulfadimethoxine)

3D Structure for HMDB0015621 (Sulfadimethoxine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References