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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:21:28 UTC

Update Date

2022-11-23 22:02:39 UTC

HMDB ID

HMDB0250353

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlosudimeprimylum

Description

clopamide, also known as brinaldix or brinedine, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on clopamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlosudimeprimylum is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlosudimeprimylum 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

HMDB0250354
     RDKit          3D
Clopamide
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.9065    1.5978   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.7869   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.5960    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    0.7438    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.5699    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -1.2515    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -2.0613   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.3515   -0.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.5433   -0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.1186    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.6159    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.3695   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -1.0995   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -1.3691   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -0.8920   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2314   -2.1022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.1612   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    0.4295    0.5381 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4329    1.4903   -0.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    1.2468    1.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -0.7047    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    0.0894    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.0315   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    1.8394   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    2.5675   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.4799   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    2.4905    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    1.8970    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    0.5881    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    1.3422    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -1.2501    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -0.4571    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.9554    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404   -3.0439    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -2.1395   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -1.5108   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    0.1740    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -1.4840   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -1.9385   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635    1.9246    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    0.9165   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    0.6556    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 17 22  2  0
  8  2  1  0
 22 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
M  END


  Mrv1572004221603152D          

 22 23  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 17 18  1  4  0  0  0
 19 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC(C)N1N=C(O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)

> <INCHI_KEY>
LBXHRAWDUMTPSE-UHFFFAOYSA-N

> <FORMULA>
C14H20ClN3O3S

> <MOLECULAR_WEIGHT>
345.84

> <EXACT_MASS>
345.0913904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77654462131427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(2,6-dimethylpiperidin-1-yl)-3-sulfamoylbenzene-1-carboximidic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.406376321333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.141591005780485

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.129490309889516

> <JCHEM_PKA_STRONGEST_BASIC>
1.5328938307618054

> <JCHEM_POLAR_SURFACE_AREA>
95.98999999999998

> <JCHEM_REFRACTIVITY>
86.69379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250354
     RDKit          3D
Clopamide
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.9065    1.5978   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.7869   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.5960    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    0.7438    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.5699    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -1.2515    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -2.0613   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.3515   -0.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.5433   -0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.1186    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.6159    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.3695   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -1.0995   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -1.3691   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -0.8920   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2314   -2.1022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.1612   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    0.4295    0.5381 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4329    1.4903   -0.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    1.2468    1.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -0.7047    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    0.0894    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.0315   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    1.8394   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    2.5675   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.4799   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    2.4905    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    1.8970    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    0.5881    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    1.3422    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -1.2501    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -0.4571    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.9554    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404   -3.0439    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -2.1395   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -1.5108   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    0.1740    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -1.4840   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -1.9385   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635    1.9246    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    0.9165   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    0.6556    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 17 22  2  0
  8  2  1  0
 22 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  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      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0     -14.670   6.930   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0     -16.004   3.080   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -15.440   5.184   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -13.900   2.516   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0     -14.670   3.850   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8   11   13                                                       
CONECT    9    1    4   18                                                  
CONECT   10    2    5   18                                                  
CONECT   11    6    8   14                                                  
CONECT   12    7   13   15                                                  
CONECT   13    8   12   22                                                  
CONECT   14   11   17   19                                                  
CONECT   15   12                                                            
CONECT   16   22                                                            
CONECT   17   14   18                                                       
CONECT   18    9   10   17                                                  
CONECT   19   14                                                            
CONECT   20   22                                                            
CONECT   21   22                                                            
CONECT   22   13   16   20   21                                             
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0250353
HETATM    1  C1  UNL     1      -3.177  -1.735   1.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.432  -0.400   1.112  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.300   0.751   1.510  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.535   1.678   0.336  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.909   0.836  -0.889  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.659   0.165  -1.357  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.918  -1.046  -2.222  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.865  -0.265  -0.199  1.00  0.00           N  
HETATM    9  N2  UNL     1      -0.513  -0.535  -0.462  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.429   0.048   0.174  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.122   0.969   1.146  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.797  -0.264  -0.134  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.123  -1.181  -1.102  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.458  -1.477  -1.392  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.467  -0.842  -0.701  1.00  0.00           C  
HETATM   16 CL1  UNL     1       6.138  -1.187  -1.038  1.00  0.00          CL  
HETATM   17  C13 UNL     1       4.154   0.078   0.271  1.00  0.00           C  
HETATM   18  S1  UNL     1       5.444   0.870   1.133  1.00  0.00           S  
HETATM   19  N3  UNL     1       6.477   1.758   0.104  1.00  0.00           N  
HETATM   20  O2  UNL     1       4.843   1.834   2.140  1.00  0.00           O  
HETATM   21  O3  UNL     1       6.177  -0.172   1.924  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.818   0.359   0.545  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.569  -1.800   2.282  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.456  -2.555   1.078  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.026  -1.802   0.560  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.596  -0.458   1.845  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.291   0.414   1.927  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.851   1.382   2.320  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.335   2.382   0.594  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.565   2.159   0.102  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.726   0.138  -0.672  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.211   1.587  -1.673  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.054   0.907  -1.942  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.817  -0.967  -2.833  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.056  -1.190  -2.926  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.909  -1.952  -1.560  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.502   0.886   2.101  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.336  -1.677  -1.641  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.684  -2.207  -2.163  1.00  0.00           H  
HETATM   40  H18 UNL     1       5.955   2.247  -0.626  1.00  0.00           H  
HETATM   41  H19 UNL     1       7.272   1.189  -0.204  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.574   1.074   1.300  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    8   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34   35   36
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   37
CONECT   12   13   13   22
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   17
CONECT   17   18   22   22
CONECT   18   19   20   20   21
CONECT   18   21
CONECT   19   40   41
CONECT   22   42
END

HMDB0250354
     RDKit          3D
Clopamide
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.9065    1.5978   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.7869   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.5960    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    0.7438    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.5699    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -1.2515    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -2.0613   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.3515   -0.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.5433   -0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.1186    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.6159    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.3695   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -1.0995   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -1.3691   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -0.8920   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2314   -2.1022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.1612   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    0.4295    0.5381 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4329    1.4903   -0.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    1.2468    1.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -0.7047    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    0.0894    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.0315   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    1.8394   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    2.5675   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.4799   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    2.4905    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    1.8970    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    0.5881    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    1.3422    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -1.2501    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -0.4571    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.9554    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404   -3.0439    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -2.1395   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -1.5108   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    0.1740    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -1.4840   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -1.9385   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635    1.9246    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    0.9165   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    0.6556    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 17 22  2  0
  8  2  1  0
 22 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Brinaldix	MeSH
Brinedine	MeSH
Aquex	ChEMBL
DT-327Chlosudimeprimylum	ChEMBL
4-Chloro-N-(2,6-dimethylpiperidin-1-yl)-3-sulfamoylbenzene-1-carboximidate	Generator
4-Chloro-N-(2,6-dimethylpiperidin-1-yl)-3-sulphamoylbenzene-1-carboximidate	Generator
4-Chloro-N-(2,6-dimethylpiperidin-1-yl)-3-sulphamoylbenzene-1-carboximidic acid	Generator

Chemical Formula

C₁₄H₂₀ClN₃O₃S

Average Molecular Weight

345.84

Monoisotopic Molecular Weight

345.0913904

IUPAC Name

4-chloro-N-(2,6-dimethylpiperidin-1-yl)-3-sulfamoylbenzene-1-carboximidic acid

Traditional Name

clopamide

CAS Registry Number

Not Available

SMILES

CC1CCCC(C)N1N=C(O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)

InChI Key

LBXHRAWDUMTPSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzenesulfonyl group
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Piperidine
Organosulfonic acid amide
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Carboxylic acid hydrazide
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.33	ALOGPS
logP	2.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.69 m³·mol⁻¹	ChemAxon
Polarizability	34.78 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
DeepCCS	[M+H]+	182.229	30932474
DeepCCS	[M-H]-	179.872	30932474
DeepCCS	[M-2H]-	212.758	30932474
DeepCCS	[M+Na]+	188.323	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.6	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	176.1	32859911
AllCCS	[M+Na-2H]-	176.5	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aquex,1TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(N)(=O)=O)=C1	2927.5	Semi standard non polar	33892256
Aquex,1TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(N)(=O)=O)=C1	2810.3	Standard non polar	33892256
Aquex,1TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(N)(=O)=O)=C1	4338.7	Standard polar	33892256
Aquex,1TMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C)=C1	2905.9	Semi standard non polar	33892256
Aquex,1TMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C)=C1	2833.5	Standard non polar	33892256
Aquex,1TMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C)=C1	3839.1	Standard polar	33892256
Aquex,2TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C)=C1	2875.6	Semi standard non polar	33892256
Aquex,2TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C)=C1	2963.2	Standard non polar	33892256
Aquex,2TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C)=C1	3662.1	Standard polar	33892256
Aquex,2TMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	2882.3	Semi standard non polar	33892256
Aquex,2TMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3028.0	Standard non polar	33892256
Aquex,2TMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3800.1	Standard polar	33892256
Aquex,3TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	2832.6	Semi standard non polar	33892256
Aquex,3TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3152.2	Standard non polar	33892256
Aquex,3TMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3612.6	Standard polar	33892256
Aquex,1TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(N)(=O)=O)=C1	3131.5	Semi standard non polar	33892256
Aquex,1TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(N)(=O)=O)=C1	3057.5	Standard non polar	33892256
Aquex,1TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(N)(=O)=O)=C1	4362.3	Standard polar	33892256
Aquex,1TBDMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	3131.8	Semi standard non polar	33892256
Aquex,1TBDMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	3091.1	Standard non polar	33892256
Aquex,1TBDMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	3914.9	Standard polar	33892256
Aquex,2TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	3272.4	Semi standard non polar	33892256
Aquex,2TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	3473.6	Standard non polar	33892256
Aquex,2TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	3743.0	Standard polar	33892256
Aquex,2TBDMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3288.3	Semi standard non polar	33892256
Aquex,2TBDMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3519.5	Standard non polar	33892256
Aquex,2TBDMS,isomer #2	CC1CCCC(C)N1N=C(O)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3896.4	Standard polar	33892256
Aquex,3TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3466.4	Semi standard non polar	33892256
Aquex,3TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3868.0	Standard non polar	33892256
Aquex,3TBDMS,isomer #1	CC1CCCC(C)N1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3745.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chlosudimeprimylum GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3293000000-d5469b3ebccd097b75dc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlosudimeprimylum GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlosudimeprimylum 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 - Chlosudimeprimylum 10V, Positive-QTOF	splash10-0002-0209000000-0ad14d1b5efd990251eb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 20V, Positive-QTOF	splash10-03dj-1897000000-3b52942234db82437ad0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 40V, Positive-QTOF	splash10-0296-9740000000-f99e586079b5d5192d85	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 10V, Negative-QTOF	splash10-0006-1119000000-ac256c7f27514da9b312	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 20V, Negative-QTOF	splash10-004l-9436000000-4c9350da5402ff1fc31f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 40V, Negative-QTOF	splash10-004i-9210000000-4dc9dc548383f6f1829d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 10V, Positive-QTOF	splash10-0002-0009000000-b609f5e7529e74a3329b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 20V, Positive-QTOF	splash10-0002-0019000000-abe23b26a677cf2a8205	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 40V, Positive-QTOF	splash10-052k-9242000000-2f240af4a55c92af8ca3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 10V, Negative-QTOF	splash10-0006-0009000000-75d0c8bd4b3a399aa368	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 20V, Negative-QTOF	splash10-002f-7169000000-9a4fdbc37e1b81fc58f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlosudimeprimylum 40V, Negative-QTOF	splash10-004i-9210000000-3155c70cf1ba55e9f090	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clopamide

METLIN ID

Not Available

PubChem Compound

2804

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 Chlosudimeprimylum (HMDB0250353)

MOL for HMDB0250353 (Chlosudimeprimylum)

3D MOL for HMDB0250353 (Chlosudimeprimylum)

3D SDF for HMDB0250353 (Chlosudimeprimylum)

3D-SDF for HMDB0250353 (Chlosudimeprimylum)

PDB for HMDB0250353 (Chlosudimeprimylum)

3D PDB for HMDB0250353 (Chlosudimeprimylum)

SMILES for HMDB0250353 (Chlosudimeprimylum)

INCHI for HMDB0250353 (Chlosudimeprimylum)

Structure for HMDB0250353 (Chlosudimeprimylum)

3D Structure for HMDB0250353 (Chlosudimeprimylum)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra