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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:24:08 UTC

Update Date

2021-09-26 23:00:42 UTC

HMDB ID

HMDB0249676

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cariporide

Description

Cariporide, also known as HOE 642, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Cariporide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cariporide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cariporide 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

HMDB0249676
     RDKit          3D
Cariporide
 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.8016   -1.2370    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -0.3889   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -1.2643   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.4601    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -1.7054    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.8160   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -0.7030   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.8462   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -1.6962   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129    0.0367    0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -0.0943    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    0.6938    1.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -1.0668   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    0.5313   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    0.6518   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    2.2687   -0.1071 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2327    3.4409   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    2.5614   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    2.5880    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.1164    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -2.2895    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -0.8192    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    0.5707   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -2.0282   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -1.7561   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -0.6362   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -2.5976    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -2.8220    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.7630    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    1.3660    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -1.9764    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.8330   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.4059   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    3.5795   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    4.4696    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    3.2254    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END

  Mrv1652306131722012D          

 19 19  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    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
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249676

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=C(C=C1S(C)(=O)=O)C(=O)NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)

> <INCHI_KEY>
IWXNYAIICFKCTM-UHFFFAOYSA-N

> <FORMULA>
C12H17N3O3S

> <MOLECULAR_WEIGHT>
283.35

> <EXACT_MASS>
283.099062593

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.002816941865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-3-methanesulfonyl-4-(propan-2-yl)benzamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.6340947553333336

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.691584649183618

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.271475540988469

> <JCHEM_PKA_STRONGEST_BASIC>
7.618244459096775

> <JCHEM_POLAR_SURFACE_AREA>
113.11

> <JCHEM_REFRACTIVITY>
84.16750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamimidoyl-4-isopropyl-3-methanesulfonylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249676
     RDKit          3D
Cariporide
 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.8016   -1.2370    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -0.3889   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -1.2643   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.4601    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -1.7054    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.8160   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -0.7030   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.8462   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -1.6962   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129    0.0367    0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -0.0943    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    0.6938    1.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -1.0668   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    0.5313   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    0.6518   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    2.2687   -0.1071 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2327    3.4409   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    2.5614   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    2.5880    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.1164    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -2.2895    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -0.8192    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    0.5707   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -2.0282   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -1.7561   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -0.6362   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -2.5976    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -2.8220    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.7630    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    1.3660    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -1.9764    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.8330   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.4059   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    3.5795   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    4.4696    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    3.2254    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -1.334   2.310   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.564   3.644   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0249676
HETATM    1  C1  UNL     1      -3.802  -1.237   0.990  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.088  -0.389  -0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.459  -1.264  -1.382  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.637  -0.460   0.008  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.978  -1.705   0.075  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.363  -1.816  -0.004  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.127  -0.703  -0.154  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.588  -0.846  -0.181  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.124  -1.696  -0.880  1.00  0.00           O  
HETATM   10  N1  UNL     1       3.313   0.037   0.649  1.00  0.00           N  
HETATM   11  C9  UNL     1       4.754  -0.094   0.658  1.00  0.00           C  
HETATM   12  N2  UNL     1       5.422   0.694   1.433  1.00  0.00           N  
HETATM   13  N3  UNL     1       5.447  -1.067  -0.088  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.510   0.531  -0.231  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.869   0.652  -0.145  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.534   2.269  -0.107  1.00  0.00           S  
HETATM   17  C12 UNL     1      -0.233   3.441  -0.392  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.643   2.561  -1.009  1.00  0.00           O  
HETATM   19  O3  UNL     1      -2.015   2.588   1.323  1.00  0.00           O  
HETATM   20  H1  UNL     1      -3.290  -1.116   1.973  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.891  -2.289   0.745  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.857  -0.819   1.100  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.505   0.571  -0.296  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.198  -2.028  -1.108  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.557  -1.756  -1.747  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.842  -0.636  -2.182  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.548  -2.598   0.183  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.843  -2.822   0.050  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.900   0.763   1.248  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.876   1.366   2.000  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.771  -1.976   0.341  1.00  0.00           H  
HETATM   32  H13 UNL     1       5.667  -0.833  -1.071  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.139   1.406  -0.356  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.060   3.579  -1.501  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.539   4.470   0.006  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.699   3.225   0.147  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24   25   26
CONECT    4    5    5   15
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   14
CONECT    8    9    9   10
CONECT   10   11   29
CONECT   11   12   12   13
CONECT   12   30
CONECT   13   31   32
CONECT   14   15   15   33
CONECT   15   16
CONECT   16   17   18   18   19
CONECT   16   19
CONECT   17   34   35   36
END

HMDB0249676
     RDKit          3D
Cariporide
 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.8016   -1.2370    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -0.3889   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -1.2643   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.4601    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -1.7054    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.8160   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -0.7030   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.8462   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -1.6962   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129    0.0367    0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -0.0943    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    0.6938    1.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -1.0668   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    0.5313   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    0.6518   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    2.2687   -0.1071 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2327    3.4409   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    2.5614   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    2.5880    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.1164    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -2.2895    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -0.8192    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    0.5707   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -2.0282   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -1.7561   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -0.6362   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -2.5976    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -2.8220    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.7630    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    1.3660    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -1.9764    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.8330   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.4059   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    3.5795   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    4.4696    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    3.2254    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Isopropyl-3-(methylsulfonyl)benzoyl-guanidine methanesulfonate	HMDB
HOE 642	HMDB
HOE-642	HMDB

Chemical Formula

C₁₂H₁₇N₃O₃S

Average Molecular Weight

283.35

Monoisotopic Molecular Weight

283.099062593

IUPAC Name

N-carbamimidoyl-3-methanesulfonyl-4-(propan-2-yl)benzamide

Traditional Name

N-carbamimidoyl-4-isopropyl-3-methanesulfonylbenzamide

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=C(C=C1S(C)(=O)=O)C(=O)NC(N)=N

InChI Identifier

InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)

InChI Key

IWXNYAIICFKCTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Benzenesulfonyl group
Benzoic acid or derivatives
Cumene
Phenylpropane
Benzoyl
Acylguanidine
Monocyclic benzene moiety
Benzenoid
Sulfonyl
Sulfone
Guanidine
Organic 1,3-dipolar compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organooxygen compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0249676)

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	0.86	ALOGPS
logP	0.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	7.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.17 m³·mol⁻¹	ChemAxon
Polarizability	29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.797	30932474
DeepCCS	[M-H]-	161.439	30932474
DeepCCS	[M-2H]-	194.781	30932474
DeepCCS	[M+Na]+	170.008	30932474
AllCCS	[M+H]+	163.5	32859911
AllCCS	[M+H-H2O]+	160.1	32859911
AllCCS	[M+NH4]+	166.6	32859911
AllCCS	[M+Na]+	167.5	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	163.7	32859911
AllCCS	[M+HCOO]-	164.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cariporide	CC(C)C1=CC=C(C=C1S(C)(=O)=O)C(=O)NC(N)=N	3942.5	Standard polar	33892256
Cariporide	CC(C)C1=CC=C(C=C1S(C)(=O)=O)C(=O)NC(N)=N	2337.1	Standard non polar	33892256
Cariporide	CC(C)C1=CC=C(C=C1S(C)(=O)=O)C(=O)NC(N)=N	2761.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cariporide,1TMS,isomer #1	CC(C)C1=CC=C(C(=O)NC(=N)N[Si](C)(C)C)C=C1S(C)(=O)=O	2766.3	Semi standard non polar	33892256
Cariporide,1TMS,isomer #1	CC(C)C1=CC=C(C(=O)NC(=N)N[Si](C)(C)C)C=C1S(C)(=O)=O	2533.3	Standard non polar	33892256
Cariporide,1TMS,isomer #1	CC(C)C1=CC=C(C(=O)NC(=N)N[Si](C)(C)C)C=C1S(C)(=O)=O	4095.1	Standard polar	33892256
Cariporide,1TMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N)[Si](C)(C)C)C=C1S(C)(=O)=O	2562.5	Semi standard non polar	33892256
Cariporide,1TMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N)[Si](C)(C)C)C=C1S(C)(=O)=O	2511.5	Standard non polar	33892256
Cariporide,1TMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N)[Si](C)(C)C)C=C1S(C)(=O)=O	4244.9	Standard polar	33892256
Cariporide,1TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(N)=N[Si](C)(C)C)C=C1S(C)(=O)=O	2544.0	Semi standard non polar	33892256
Cariporide,1TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(N)=N[Si](C)(C)C)C=C1S(C)(=O)=O	2504.6	Standard non polar	33892256
Cariporide,1TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(N)=N[Si](C)(C)C)C=C1S(C)(=O)=O	4244.8	Standard polar	33892256
Cariporide,2TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2623.0	Semi standard non polar	33892256
Cariporide,2TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2668.0	Standard non polar	33892256
Cariporide,2TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	3733.2	Standard polar	33892256
Cariporide,2TMS,isomer #2	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1S(C)(=O)=O	2635.4	Semi standard non polar	33892256
Cariporide,2TMS,isomer #2	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1S(C)(=O)=O	2549.8	Standard non polar	33892256
Cariporide,2TMS,isomer #2	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1S(C)(=O)=O	3843.5	Standard polar	33892256
Cariporide,2TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2669.5	Semi standard non polar	33892256
Cariporide,2TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2748.5	Standard non polar	33892256
Cariporide,2TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	3708.0	Standard polar	33892256
Cariporide,2TMS,isomer #4	CC(C)C1=CC=C(C(=O)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2514.6	Semi standard non polar	33892256
Cariporide,2TMS,isomer #4	CC(C)C1=CC=C(C(=O)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2568.7	Standard non polar	33892256
Cariporide,2TMS,isomer #4	CC(C)C1=CC=C(C(=O)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	4026.0	Standard polar	33892256
Cariporide,3TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2577.8	Semi standard non polar	33892256
Cariporide,3TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2658.8	Standard non polar	33892256
Cariporide,3TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	3407.5	Standard polar	33892256
Cariporide,3TMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2582.6	Semi standard non polar	33892256
Cariporide,3TMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2875.6	Standard non polar	33892256
Cariporide,3TMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	3469.7	Standard polar	33892256
Cariporide,3TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2643.0	Semi standard non polar	33892256
Cariporide,3TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2738.6	Standard non polar	33892256
Cariporide,3TMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	3481.8	Standard polar	33892256
Cariporide,4TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2606.6	Semi standard non polar	33892256
Cariporide,4TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	2882.5	Standard non polar	33892256
Cariporide,4TMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1S(C)(=O)=O	3040.2	Standard polar	33892256
Cariporide,1TBDMS,isomer #1	CC(C)C1=CC=C(C(=O)NC(=N)N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3020.1	Semi standard non polar	33892256
Cariporide,1TBDMS,isomer #1	CC(C)C1=CC=C(C(=O)NC(=N)N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	2759.7	Standard non polar	33892256
Cariporide,1TBDMS,isomer #1	CC(C)C1=CC=C(C(=O)NC(=N)N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3924.5	Standard polar	33892256
Cariporide,1TBDMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	2849.8	Semi standard non polar	33892256
Cariporide,1TBDMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	2721.0	Standard non polar	33892256
Cariporide,1TBDMS,isomer #2	CC(C)C1=CC=C(C(=O)N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	4188.5	Standard polar	33892256
Cariporide,1TBDMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(N)=N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	2847.7	Semi standard non polar	33892256
Cariporide,1TBDMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(N)=N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	2707.5	Standard non polar	33892256
Cariporide,1TBDMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(N)=N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	4201.3	Standard polar	33892256
Cariporide,2TBDMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3106.3	Semi standard non polar	33892256
Cariporide,2TBDMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3145.5	Standard non polar	33892256
Cariporide,2TBDMS,isomer #1	CC(C)C1=CC=C(C(=O)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3665.6	Standard polar	33892256
Cariporide,2TBDMS,isomer #2	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3136.1	Semi standard non polar	33892256
Cariporide,2TBDMS,isomer #2	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3007.5	Standard non polar	33892256
Cariporide,2TBDMS,isomer #2	CC(C)C1=CC=C(C(=O)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3684.1	Standard polar	33892256
Cariporide,2TBDMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3165.5	Semi standard non polar	33892256
Cariporide,2TBDMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3191.6	Standard non polar	33892256
Cariporide,2TBDMS,isomer #3	CC(C)C1=CC=C(C(=O)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3649.6	Standard polar	33892256
Cariporide,2TBDMS,isomer #4	CC(C)C1=CC=C(C(=O)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	2998.1	Semi standard non polar	33892256
Cariporide,2TBDMS,isomer #4	CC(C)C1=CC=C(C(=O)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	3027.9	Standard non polar	33892256
Cariporide,2TBDMS,isomer #4	CC(C)C1=CC=C(C(=O)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(C)(=O)=O	4010.7	Standard polar	33892256
Cariporide,3TBDMS,isomer #1	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3218.4	Semi standard non polar	33892256
Cariporide,3TBDMS,isomer #1	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3350.7	Standard non polar	33892256
Cariporide,3TBDMS,isomer #1	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3474.4	Standard polar	33892256
Cariporide,3TBDMS,isomer #2	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3297.3	Semi standard non polar	33892256
Cariporide,3TBDMS,isomer #2	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3543.7	Standard non polar	33892256
Cariporide,3TBDMS,isomer #2	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3525.2	Standard polar	33892256
Cariporide,3TBDMS,isomer #3	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3334.9	Semi standard non polar	33892256
Cariporide,3TBDMS,isomer #3	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3396.4	Standard non polar	33892256
Cariporide,3TBDMS,isomer #3	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3509.8	Standard polar	33892256
Cariporide,4TBDMS,isomer #1	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3490.2	Semi standard non polar	33892256
Cariporide,4TBDMS,isomer #1	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3755.2	Standard non polar	33892256
Cariporide,4TBDMS,isomer #1	CC(C)C1=CC=C(C(=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)C=C1S(C)(=O)=O	3268.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cariporide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-4690000000-fe8e23b0cc8fe654f7a0	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cariporide 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 - Cariporide 10V, Positive-QTOF	splash10-001i-1090000000-3c65ffb9bef9309016c3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 20V, Positive-QTOF	splash10-005a-1290000000-b24c45b0aa49c5e22ab8	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 40V, Positive-QTOF	splash10-014i-8900000000-a4cb41fad519fae0845a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 10V, Negative-QTOF	splash10-001l-3090000000-a81f20cc4b99151d12f0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 20V, Negative-QTOF	splash10-002f-6290000000-4451257521af7c93eba5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 40V, Negative-QTOF	splash10-002f-9000000000-e4100c678fc7896a0e58	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 10V, Positive-QTOF	splash10-001i-0090000000-14916c4dd4a89bddec30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 20V, Positive-QTOF	splash10-0173-1490000000-6fce13f7f59c9fb2d6d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 40V, Positive-QTOF	splash10-00ke-4910000000-ea3dc0942048d4aec8aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 10V, Negative-QTOF	splash10-001i-0190000000-e0f47d527e996924f204	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 20V, Negative-QTOF	splash10-0005-2590000000-c33763491f1e4d3f66fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cariporide 40V, Negative-QTOF	splash10-004l-9400000000-1ebece20032843ee8797	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06468

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

133240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cariporide

METLIN ID

Not Available

PubChem Compound

151172

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 Cariporide (HMDB0249676)

MOL for HMDB0249676 (Cariporide)

3D MOL for HMDB0249676 (Cariporide)

3D SDF for HMDB0249676 (Cariporide)

3D-SDF for HMDB0249676 (Cariporide)

PDB for HMDB0249676 (Cariporide)

3D PDB for HMDB0249676 (Cariporide)

SMILES for HMDB0249676 (Cariporide)

INCHI for HMDB0249676 (Cariporide)

Structure for HMDB0249676 (Cariporide)

3D Structure for HMDB0249676 (Cariporide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra