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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:55:34 UTC

Update Date

2022-11-23 22:29:22 UTC

HMDB ID

HMDB0259933

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xipamide

Description

Xipamide belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review a significant number of articles have been published on Xipamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Xipamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Xipamide 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

HMDB0259933
     RDKit          3D
XIPAMIDE
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.2229   -1.9558   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -1.1519   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.7065    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -0.9867    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852    0.2795    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.8403    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    2.1977    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    0.1373   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.5920   -0.9871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7666   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    1.4733   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    0.4005   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.7197   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.3869   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    0.8007   -0.9544 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9602   -0.6175   -1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    1.6294    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    1.6320   -2.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -0.2863    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -0.7172    1.7177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.6261    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.2723    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.6306    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.6557   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.7447   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -3.0169   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -2.7180    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -1.4257    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.8269    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.7462    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    2.7357    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.2386    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.4172   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.2481   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -0.8141   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -1.4558   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.1619    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -1.1246    2.1183 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  8  2  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 21 37  1  0
 23 38  1  0
M  END


  Mrv1572004221603242D          

 23 24  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 18 14  1  4  0  0  0
 18 15  2  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259933

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(C)=C1N=C(O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)

> <INCHI_KEY>
MTZBBNMLMNBNJL-UHFFFAOYSA-N

> <FORMULA>
C15H15ClN2O4S

> <MOLECULAR_WEIGHT>
354.81

> <EXACT_MASS>
354.0441058

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35211895707786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzene-1-carboximidic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
4.375940195

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.766402143195326

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6592306964140398

> <JCHEM_PKA_STRONGEST_BASIC>
0.8682373269174174

> <JCHEM_POLAR_SURFACE_AREA>
112.97999999999999

> <JCHEM_REFRACTIVITY>
91.37259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aquaphor

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259933
     RDKit          3D
XIPAMIDE
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.2229   -1.9558   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -1.1519   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.7065    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -0.9867    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852    0.2795    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.8403    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    2.1977    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    0.1373   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.5920   -0.9871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7666   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    1.4733   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    0.4005   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.7197   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.3869   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    0.8007   -0.9544 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9602   -0.6175   -1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    1.6294    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    1.6320   -2.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -0.2863    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -0.7172    1.7177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.6261    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.2723    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.6306    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.6557   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.7447   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -3.0169   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -2.7180    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -1.4257    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.8269    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.7462    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    2.7357    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.2386    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.4172   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.2481   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -0.8141   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -1.4558   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.1619    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -1.1246    2.1183 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  8  2  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 21 37  1  0
 23 38  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -6.668  -2.310   0.000  0.00  0.00          Cl+0
HETATM   17  N   UNK     0      -8.002  -6.160   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.438  -4.056   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.898  -6.724   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      -6.668  -5.390   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6   10   13                                                       
CONECT    7   11   12                                                       
CONECT    8    1    4   14                                                  
CONECT    9    2    5   14                                                  
CONECT   10    6   12   15                                                  
CONECT   11    7   13   16                                                  
CONECT   12    7   10   19                                                  
CONECT   13    6   11   23                                                  
CONECT   14    8    9   18                                                  
CONECT   15   10   18   20                                                  
CONECT   16   11                                                            
CONECT   17   23                                                            
CONECT   18   14   15                                                       
CONECT   19   12                                                            
CONECT   20   15                                                            
CONECT   21   23                                                            
CONECT   22   23                                                            
CONECT   23   13   17   21   22                                             
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0259933
HETATM    1  C1  UNL     1      -2.223  -1.956  -1.559  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.877  -1.152  -0.486  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.921  -1.707   0.207  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.529  -0.987   1.189  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.085   0.280   1.465  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.038   0.840   0.772  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.562   2.198   1.068  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.379   0.137  -0.249  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.358   0.592  -0.987  1.00  0.00           N  
HETATM   10  C9  UNL     1      -0.191   0.767  -1.221  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.076   1.473  -2.452  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.998   0.400  -0.499  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.269   0.720  -0.983  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.431   0.387  -0.322  1.00  0.00           C  
HETATM   15  S1  UNL     1       5.014   0.801  -0.954  1.00  0.00           S  
HETATM   16  N2  UNL     1       5.960  -0.617  -1.225  1.00  0.00           N  
HETATM   17  O2  UNL     1       5.726   1.629   0.105  1.00  0.00           O  
HETATM   18  O3  UNL     1       4.882   1.632  -2.184  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.342  -0.286   0.863  1.00  0.00           C  
HETATM   20 CL1  UNL     1       4.827  -0.717   1.718  1.00  0.00          CL  
HETATM   21  C14 UNL     1       2.115  -0.626   1.386  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.950  -0.272   0.688  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.241  -0.631   1.247  1.00  0.00           O  
HETATM   24  H1  UNL     1      -2.682  -1.656  -2.522  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.133  -1.745  -1.537  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.346  -3.017  -1.312  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.293  -2.718   0.003  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.352  -1.426   1.735  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.604   0.827   2.266  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.449   2.746   0.122  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.378   2.736   1.637  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.677   2.239   1.718  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.262   2.417  -2.551  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.350   1.248  -1.913  1.00  0.00           H  
HETATM   35  H12 UNL     1       6.572  -0.814  -0.394  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.308  -1.456  -1.290  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.034  -1.162   2.329  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.273  -1.125   2.118  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    8
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   29
CONECT    6    7    8    8
CONECT    7   30   31   32
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   33
CONECT   12   13   13   22
CONECT   13   14   34
CONECT   14   15   19   19
CONECT   15   16   17   17   18
CONECT   15   18
CONECT   16   35   36
CONECT   19   20   21
CONECT   21   22   22   37
CONECT   22   23
CONECT   23   38
END

HMDB0259933
     RDKit          3D
XIPAMIDE
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.2229   -1.9558   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -1.1519   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.7065    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -0.9867    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852    0.2795    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.8403    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    2.1977    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    0.1373   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.5920   -0.9871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7666   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    1.4733   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    0.4005   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.7197   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.3869   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    0.8007   -0.9544 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9602   -0.6175   -1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    1.6294    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    1.6320   -2.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -0.2863    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -0.7172    1.7177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.6261    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.2723    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.6306    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.6557   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.7447   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -3.0169   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -2.7180    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -1.4257    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.8269    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.7462    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    2.7357    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.2386    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.4172   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.2481   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -0.8141   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -1.4558   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.1619    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -1.1246    2.1183 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  8  2  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 21 37  1  0
 23 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BE-1293xipamide	ChEMBL
4-chloro-N-(2,6-Dimethylphenyl)-2-hydroxy-5-sulphamoylbenzamide	Generator
4-Chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzene-1-carboximidate	Generator
4-Chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulphamoylbenzene-1-carboximidate	Generator
4-Chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulphamoylbenzene-1-carboximidic acid	Generator

Chemical Formula

C₁₅H₁₅ClN₂O₄S

Average Molecular Weight

354.81

Monoisotopic Molecular Weight

354.0441058

IUPAC Name

4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzene-1-carboximidic acid

Traditional Name

aquaphor

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(C)=C1N=C(O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O

InChI Identifier

InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)

InChI Key

MTZBBNMLMNBNJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Diazanaphthalene
Quinoxaline
Dimethoxybenzene
M-dimethoxybenzene
Benzenesulfonamide
Methoxyaniline
Benzoic acid or derivatives
Benzamide
Toluamide
P-toluamide
Benzenesulfonyl group
Methoxybenzene
Anisole
Benzoyl
Phenol ether
Aniline or substituted anilines
Phenoxy compound
Aminopyrazine
Alkyl aryl ether
Toluene
Pyrazine
Imidolactam
Organosulfonic acid amide
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:71958 )
sulfonamide (CHEBI:71958 )
benzamides (CHEBI:71958 )
quinoxaline derivative (CHEBI:71958 )
aromatic amine (CHEBI:71958 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.69	ALOGPS
logP	4.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.37 m³·mol⁻¹	ChemAxon
Polarizability	34.35 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
AllCCS	[M+H]+	177.588	32859911
AllCCS	[M+H-H2O]+	174.542	32859911
AllCCS	[M+Na]+	181.211	32859911
AllCCS	[M+NH4]+	180.403	32859911
AllCCS	[M-H]-	173.821	32859911
AllCCS	[M+Na-2H]-	173.473	32859911
AllCCS	[M+HCOO]-	173.217	32859911
DeepCCS	[M+H]+	176.341	30932474
DeepCCS	[M-H]-	173.983	30932474
DeepCCS	[M-2H]-	207.287	30932474
DeepCCS	[M+Na]+	182.514	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.37 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8126 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1680.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	434.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	612.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	930.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	415.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1091.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	148.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	196.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
XIPAMIDE	CC1=CC=CC(C)=C1N=C(O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O	4339.1	Standard polar	33892256
XIPAMIDE	CC1=CC=CC(C)=C1N=C(O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O	2971.3	Standard non polar	33892256
XIPAMIDE	CC1=CC=CC(C)=C1N=C(O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O	3109.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
XIPAMIDE,3TMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	2878.4	Semi standard non polar	33892256
XIPAMIDE,3TMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	3198.7	Standard non polar	33892256
XIPAMIDE,3TMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	3687.3	Standard polar	33892256
XIPAMIDE,3TMS,isomer #2	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O	2848.0	Semi standard non polar	33892256
XIPAMIDE,3TMS,isomer #2	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O	3262.8	Standard non polar	33892256
XIPAMIDE,3TMS,isomer #2	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O	3838.6	Standard polar	33892256
XIPAMIDE,3TMS,isomer #3	CC1=CC=CC(C)=C1N=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	2908.8	Semi standard non polar	33892256
XIPAMIDE,3TMS,isomer #3	CC1=CC=CC(C)=C1N=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	3269.4	Standard non polar	33892256
XIPAMIDE,3TMS,isomer #3	CC1=CC=CC(C)=C1N=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	3786.1	Standard polar	33892256
XIPAMIDE,4TMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	2937.8	Semi standard non polar	33892256
XIPAMIDE,4TMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	3369.7	Standard non polar	33892256
XIPAMIDE,4TMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1O[Si](C)(C)C	3651.1	Standard polar	33892256
XIPAMIDE,3TBDMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	3545.3	Semi standard non polar	33892256
XIPAMIDE,3TBDMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	3927.5	Standard non polar	33892256
XIPAMIDE,3TBDMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	3855.8	Standard polar	33892256
XIPAMIDE,3TBDMS,isomer #2	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O	3532.2	Semi standard non polar	33892256
XIPAMIDE,3TBDMS,isomer #2	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O	3968.4	Standard non polar	33892256
XIPAMIDE,3TBDMS,isomer #2	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O	3922.6	Standard polar	33892256
XIPAMIDE,3TBDMS,isomer #3	CC1=CC=CC(C)=C1N=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	3594.4	Semi standard non polar	33892256
XIPAMIDE,3TBDMS,isomer #3	CC1=CC=CC(C)=C1N=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	3973.5	Standard non polar	33892256
XIPAMIDE,3TBDMS,isomer #3	CC1=CC=CC(C)=C1N=C(O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	3911.8	Standard polar	33892256
XIPAMIDE,4TBDMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	3793.7	Semi standard non polar	33892256
XIPAMIDE,4TBDMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	4286.8	Standard non polar	33892256
XIPAMIDE,4TBDMS,isomer #1	CC1=CC=CC(C)=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1O[Si](C)(C)C(C)(C)C	3836.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1962000000-6883769716ad926897ca	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xipamide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	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 - Xipamide 10V, Positive-QTOF	splash10-0a4i-0209000000-70d6e039b94616f81746	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xipamide 20V, Positive-QTOF	splash10-05ai-0695000000-2bdf1a0fd52703cffb4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xipamide 40V, Positive-QTOF	splash10-0uk9-3940000000-04c3749765991e634ad9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xipamide 10V, Negative-QTOF	splash10-0udi-1009000000-1691b432500eb3bdcd0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xipamide 20V, Negative-QTOF	splash10-0fb9-9648000000-b28d25599e7a5421a26f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xipamide 40V, Negative-QTOF	splash10-004i-9200000000-a6aad1dde28c78407f18	2016-08-03	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

DB13803

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Xipamide

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 Xipamide (HMDB0259933)

MOL for HMDB0259933 (Xipamide)

3D MOL for HMDB0259933 (Xipamide)

3D SDF for HMDB0259933 (Xipamide)

3D-SDF for HMDB0259933 (Xipamide)

PDB for HMDB0259933 (Xipamide)

3D PDB for HMDB0259933 (Xipamide)

SMILES for HMDB0259933 (Xipamide)

INCHI for HMDB0259933 (Xipamide)

Structure for HMDB0259933 (Xipamide)

3D Structure for HMDB0259933 (Xipamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra