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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:34:32 UTC

Update Date

2021-09-26 23:14:00 UTC

HMDB ID

HMDB0257559

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rimeporide

Description

Rimeporide belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review very few articles have been published on Rimeporide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rimeporide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rimeporide 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

HMDB0257559
     RDKit          3D
Rimeporide
 36 36  0  0  0  0  0  0  0  0999 V2000
    1.9500   -0.1461    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.1843    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.6934    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -0.8269    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -1.3878    1.4391 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1560   -0.0653    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -2.6053    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -1.7796    2.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.4347   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.6474   -1.6829 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9318   -2.3291   -2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -0.0185   -2.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    0.0654   -1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.0801   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.2042    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.8071   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.4775   -1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.6862    0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.2455   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    3.0505    0.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    1.9442   -1.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.7268    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.0355    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.1614    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -1.0111    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.9005    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    0.2080    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -0.3133    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.5001   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -3.0472   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -2.6485   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.3888   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    1.9896    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    3.4509    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    2.5990   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.0111   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 15  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
M  END


  Mrv1652310211602482D          

 21 21  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257559

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=C(C=C1C(=O)NC(N)=N)S(C)(=O)=O)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)

> <INCHI_KEY>
GROMEQPXDKRRIE-UHFFFAOYSA-N

> <FORMULA>
C11H15N3O5S2

> <MOLECULAR_WEIGHT>
333.38

> <EXACT_MASS>
333.045312943

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.388558893302932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-carbamimidoyl-4,5-dimethanesulfonyl-2-methylbenzamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-1.2571844636666667

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.243366566767644

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.081252604691246

> <JCHEM_PKA_STRONGEST_BASIC>
6.984518015152622

> <JCHEM_POLAR_SURFACE_AREA>
147.24999999999997

> <JCHEM_REFRACTIVITY>
89.02149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rimeporide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257559
     RDKit          3D
Rimeporide
 36 36  0  0  0  0  0  0  0  0999 V2000
    1.9500   -0.1461    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.1843    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.6934    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -0.8269    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -1.3878    1.4391 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1560   -0.0653    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -2.6053    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -1.7796    2.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.4347   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.6474   -1.6829 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9318   -2.3291   -2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -0.0185   -2.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    0.0654   -1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.0801   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.2042    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.8071   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.4775   -1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.6862    0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.2455   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    3.0505    0.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    1.9442   -1.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.7268    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.0355    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.1614    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -1.0111    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.9005    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    0.2080    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -0.3133    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.5001   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -3.0472   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -2.6485   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.3888   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    1.9896    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    3.4509    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    2.5990   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.0111   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 15  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.681  -2.276   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.771   0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    4   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0257559
HETATM    1  C1  UNL     1       1.950  -0.146   2.324  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.854  -0.184   1.321  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.377  -0.693   1.686  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.467  -0.827   0.811  1.00  0.00           C  
HETATM    5  S1  UNL     1      -2.979  -1.388   1.439  1.00  0.00           S  
HETATM    6  C5  UNL     1      -4.156  -0.065   1.489  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.522  -2.605   0.798  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.763  -1.780   2.906  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.317  -0.435  -0.495  1.00  0.00           C  
HETATM   10  S2  UNL     1      -2.577  -0.647  -1.683  1.00  0.00           S  
HETATM   11  C7  UNL     1      -2.932  -2.329  -2.045  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.048  -0.018  -2.976  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.836   0.065  -1.395  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.078   0.080  -0.867  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.984   0.204   0.018  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.237   0.807  -0.432  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.602   0.477  -1.608  1.00  0.00           O  
HETATM   18  N1  UNL     1       3.054   1.686   0.274  1.00  0.00           N  
HETATM   19  C11 UNL     1       4.263   2.246  -0.157  1.00  0.00           C  
HETATM   20  N2  UNL     1       4.910   3.051   0.613  1.00  0.00           N  
HETATM   21  N3  UNL     1       4.818   1.944  -1.424  1.00  0.00           N  
HETATM   22  H1  UNL     1       1.832   0.727   2.992  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.791  -1.036   3.024  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.957  -0.161   1.917  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.503  -1.011   2.721  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.737   0.901   1.111  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.435   0.208   2.561  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.093  -0.313   0.961  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.815  -2.500  -3.165  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.256  -3.047  -1.538  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.968  -2.649  -1.853  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.039   0.389  -1.890  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.706   1.990   1.229  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.806   3.451   0.263  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.725   2.599  -2.228  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.332   1.011  -1.498  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   15
CONECT    3    4   25
CONECT    4    5    9    9
CONECT    5    6    7    7    8
CONECT    5    8
CONECT    6   26   27   28
CONECT    9   10   14
CONECT   10   11   12   12   13
CONECT   10   13
CONECT   11   29   30   31
CONECT   14   15   15   32
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   33
CONECT   19   20   20   21
CONECT   20   34
CONECT   21   35   36
END

HMDB0257559
     RDKit          3D
Rimeporide
 36 36  0  0  0  0  0  0  0  0999 V2000
    1.9500   -0.1461    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.1843    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.6934    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -0.8269    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -1.3878    1.4391 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1560   -0.0653    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -2.6053    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -1.7796    2.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.4347   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.6474   -1.6829 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9318   -2.3291   -2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -0.0185   -2.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    0.0654   -1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.0801   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.2042    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.8071   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.4775   -1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.6862    0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.2455   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    3.0505    0.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    1.9442   -1.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.7268    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.0355    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.1614    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -1.0111    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.9005    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    0.2080    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -0.3133    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.5001   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -3.0472   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -2.6485   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.3888   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    1.9896    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    3.4509    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    2.5990   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.0111   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 15  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
 21 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅N₃O₅S₂

Average Molecular Weight

333.38

Monoisotopic Molecular Weight

333.045312943

IUPAC Name

N-carbamimidoyl-4,5-dimethanesulfonyl-2-methylbenzamide

Traditional Name

rimeporide

CAS Registry Number

Not Available

SMILES

CC1=CC(=C(C=C1C(=O)NC(N)=N)S(C)(=O)=O)S(C)(=O)=O

InChI Identifier

InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)

InChI Key

GROMEQPXDKRRIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Benzoic acid or derivatives
Toluamide
Benzenesulfonyl group
O-toluamide
Benzoyl
Acylguanidine
Toluene
Sulfonyl
Sulfone
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.2	ALOGPS
logP	-1.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	6.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.02 m³·mol⁻¹	ChemAxon
Polarizability	31.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.579	30932474
DeepCCS	[M-H]-	168.222	30932474
DeepCCS	[M-2H]-	201.852	30932474
DeepCCS	[M+Na]+	177.563	30932474
AllCCS	[M+H]+	171.3	32859911
AllCCS	[M+H-H2O]+	168.4	32859911
AllCCS	[M+NH4]+	174.1	32859911
AllCCS	[M+Na]+	174.9	32859911
AllCCS	[M-H]-	167.0	32859911
AllCCS	[M+Na-2H]-	167.3	32859911
AllCCS	[M+HCOO]-	167.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rimeporide	CC1=CC(=C(C=C1C(=O)NC(N)=N)S(C)(=O)=O)S(C)(=O)=O	4830.0	Standard polar	33892256
Rimeporide	CC1=CC(=C(C=C1C(=O)NC(N)=N)S(C)(=O)=O)S(C)(=O)=O	2703.3	Standard non polar	33892256
Rimeporide	CC1=CC(=C(C=C1C(=O)NC(N)=N)S(C)(=O)=O)S(C)(=O)=O	3204.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rimeporide,1TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N[Si](C)(C)C	3101.7	Semi standard non polar	33892256
Rimeporide,1TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N[Si](C)(C)C	2996.1	Standard non polar	33892256
Rimeporide,1TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N[Si](C)(C)C	4722.2	Standard polar	33892256
Rimeporide,1TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N)[Si](C)(C)C	2964.6	Semi standard non polar	33892256
Rimeporide,1TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N)[Si](C)(C)C	2974.5	Standard non polar	33892256
Rimeporide,1TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N)[Si](C)(C)C	4937.4	Standard polar	33892256
Rimeporide,1TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(N)=N[Si](C)(C)C	2881.6	Semi standard non polar	33892256
Rimeporide,1TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(N)=N[Si](C)(C)C	2952.8	Standard non polar	33892256
Rimeporide,1TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(N)=N[Si](C)(C)C	4896.9	Standard polar	33892256
Rimeporide,2TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	3023.6	Semi standard non polar	33892256
Rimeporide,2TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	3161.1	Standard non polar	33892256
Rimeporide,2TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	4341.9	Standard polar	33892256
Rimeporide,2TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C)N[Si](C)(C)C	2976.5	Semi standard non polar	33892256
Rimeporide,2TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C)N[Si](C)(C)C	2971.5	Standard non polar	33892256
Rimeporide,2TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C)N[Si](C)(C)C	4403.8	Standard polar	33892256
Rimeporide,2TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	3050.4	Semi standard non polar	33892256
Rimeporide,2TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	3236.6	Standard non polar	33892256
Rimeporide,2TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	4311.1	Standard polar	33892256
Rimeporide,2TMS,isomer #4	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	2861.1	Semi standard non polar	33892256
Rimeporide,2TMS,isomer #4	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	3062.5	Standard non polar	33892256
Rimeporide,2TMS,isomer #4	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	4683.3	Standard polar	33892256
Rimeporide,3TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2935.7	Semi standard non polar	33892256
Rimeporide,3TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3101.5	Standard non polar	33892256
Rimeporide,3TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3941.6	Standard polar	33892256
Rimeporide,3TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2997.3	Semi standard non polar	33892256
Rimeporide,3TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3373.1	Standard non polar	33892256
Rimeporide,3TMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4031.9	Standard polar	33892256
Rimeporide,3TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2995.3	Semi standard non polar	33892256
Rimeporide,3TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3169.6	Standard non polar	33892256
Rimeporide,3TMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4004.8	Standard polar	33892256
Rimeporide,4TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2977.8	Semi standard non polar	33892256
Rimeporide,4TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3340.0	Standard non polar	33892256
Rimeporide,4TMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3529.5	Standard polar	33892256
Rimeporide,1TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N[Si](C)(C)C(C)(C)C	3371.2	Semi standard non polar	33892256
Rimeporide,1TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N[Si](C)(C)C(C)(C)C	3248.6	Standard non polar	33892256
Rimeporide,1TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N[Si](C)(C)C(C)(C)C	4519.4	Standard polar	33892256
Rimeporide,1TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N)[Si](C)(C)C(C)(C)C	3231.8	Semi standard non polar	33892256
Rimeporide,1TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N)[Si](C)(C)C(C)(C)C	3203.4	Standard non polar	33892256
Rimeporide,1TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N)[Si](C)(C)C(C)(C)C	4839.3	Standard polar	33892256
Rimeporide,1TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(N)=N[Si](C)(C)C(C)(C)C	3154.0	Semi standard non polar	33892256
Rimeporide,1TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(N)=N[Si](C)(C)C(C)(C)C	3187.2	Standard non polar	33892256
Rimeporide,1TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(N)=N[Si](C)(C)C(C)(C)C	4823.0	Standard polar	33892256
Rimeporide,2TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3488.8	Semi standard non polar	33892256
Rimeporide,2TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3652.4	Standard non polar	33892256
Rimeporide,2TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4190.8	Standard polar	33892256
Rimeporide,2TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3473.9	Semi standard non polar	33892256
Rimeporide,2TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3481.6	Standard non polar	33892256
Rimeporide,2TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4183.1	Standard polar	33892256
Rimeporide,2TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3511.1	Semi standard non polar	33892256
Rimeporide,2TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.0	Standard non polar	33892256
Rimeporide,2TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4176.4	Standard polar	33892256
Rimeporide,2TBDMS,isomer #4	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.2	Semi standard non polar	33892256
Rimeporide,2TBDMS,isomer #4	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.3	Standard non polar	33892256
Rimeporide,2TBDMS,isomer #4	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4596.7	Standard polar	33892256
Rimeporide,3TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3606.9	Semi standard non polar	33892256
Rimeporide,3TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3845.7	Standard non polar	33892256
Rimeporide,3TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3911.1	Standard polar	33892256
Rimeporide,3TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3691.1	Semi standard non polar	33892256
Rimeporide,3TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4068.9	Standard non polar	33892256
Rimeporide,3TBDMS,isomer #2	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3979.2	Standard polar	33892256
Rimeporide,3TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3684.6	Semi standard non polar	33892256
Rimeporide,3TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3887.3	Standard non polar	33892256
Rimeporide,3TBDMS,isomer #3	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3942.1	Standard polar	33892256
Rimeporide,4TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3870.8	Semi standard non polar	33892256
Rimeporide,4TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4273.8	Standard non polar	33892256
Rimeporide,4TBDMS,isomer #1	CC1=CC(S(C)(=O)=O)=C(S(C)(=O)=O)C=C1C(=O)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3667.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rimeporide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udm-3491000000-6a508f47f0f902b622db	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rimeporide 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 - Rimeporide 10V, Positive-QTOF	splash10-001i-1019000000-c6a3fae735d577c6eed1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimeporide 20V, Positive-QTOF	splash10-0059-1094000000-a9de8b8a2d99766f3a56	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimeporide 40V, Positive-QTOF	splash10-029x-7970000000-18bd30ab6520ef6a3e45	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimeporide 10V, Negative-QTOF	splash10-003u-9068000000-51c8d1c4f5d3ebf4508c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimeporide 20V, Negative-QTOF	splash10-002f-7092000000-9aa369355e45339758a4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimeporide 40V, Negative-QTOF	splash10-002f-9010000000-2607451d5eccc1c9c3a7	2017-07-26	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

DB12861

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7975252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rimeporide

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 Rimeporide (HMDB0257559)

MOL for HMDB0257559 (Rimeporide)

3D MOL for HMDB0257559 (Rimeporide)

3D SDF for HMDB0257559 (Rimeporide)

3D-SDF for HMDB0257559 (Rimeporide)

PDB for HMDB0257559 (Rimeporide)

3D PDB for HMDB0257559 (Rimeporide)

SMILES for HMDB0257559 (Rimeporide)

INCHI for HMDB0257559 (Rimeporide)

Structure for HMDB0257559 (Rimeporide)

3D Structure for HMDB0257559 (Rimeporide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra