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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2023-02-21 17:18:13 UTC

HMDB ID

HMDB0014621

Secondary Accession Numbers

HMDB14621

Metabolite Identification

Common Name

Rimantadine

Description

Rimantadine is only found in individuals that have used or taken this drug. It is an RNA synthesis inhibitor that is used as an antiviral agent in the prophylaxis and treatment of influenza. [PubChem]The mechanism of action of rimantadine is not fully understood. Rimantadine appears to exert its inhibitory effect early in the viral replicative cycle, possibly inhibiting the uncoating of the virus. Genetic studies suggest that a virus protein specified by the virion M2 gene plays an important role in the susceptibility of influenza A virus to inhibition by rimantadine.

Structure

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

HMDB0014621
     RDKit          3D
Rimantadine
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.8100   -1.0010   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -0.0883    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    1.1782    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.0353    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    0.5980   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    0.5258   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.8926   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -1.3482    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.4660    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.9368    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.3742   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    0.9360    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.3499    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -1.8141    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.3807   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.3530   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -0.5845    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    1.0239    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    1.9218    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.1717   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.6980   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.8713   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.8739   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.5618   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -2.3759    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.3763    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -0.8841    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    1.5842    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.1400   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    2.4563   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.9764    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    0.6416    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -2.0940   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -1.6251    1.4811 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
 12  4  1  0
 13  4  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HMDB0014621
     RDKit          3D
Rimantadine
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.8100   -1.0010   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -0.0883    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    1.1782    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.0353    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    0.5980   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    0.5258   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.8926   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -1.3482    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.4660    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.9368    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.3742   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    0.9360    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.3499    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -1.8141    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.3807   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.3530   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -0.5845    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    1.0239    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    1.9218    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.1717   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.6980   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.8713   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.8739   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.5618   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -2.3759    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.3763    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -0.8841    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    1.5842    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.1400   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    2.4563   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.9764    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    0.6416    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -2.0940   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -1.6251    1.4811 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
 12  4  1  0
 13  4  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 478                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       7.110   2.538   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.754   0.188   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.444  -2.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.671  -2.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.063  -2.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.444  -0.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.671  -1.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.063  -0.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.133  -2.837   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.754  -2.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.090  -3.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.754   1.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.397   2.538   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2    6    7    8   12                                             
CONECT    3    6    9   10                                                  
CONECT    4    7    9   11                                                  
CONECT    5    8   10   11                                                  
CONECT    6    2    3                                                       
CONECT    7    2    4                                                       
CONECT    8    2    5                                                       
CONECT    9    3    4                                                       
CONECT   10    3    5                                                       
CONECT   11    4    5                                                       
CONECT   12    1    2   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

COMPND    HMDB0242352
HETATM    1  C1  UNL     1       2.755  -0.998   0.719  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.125   0.254   0.153  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.369   1.319   1.109  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.648   0.083  -0.096  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.109   1.364  -0.653  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.379   1.295  -0.850  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.707   0.159  -1.756  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.183  -1.133  -1.137  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.893  -1.324   0.177  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.516  -0.203   1.100  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.027   1.086   0.495  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.013  -0.145   1.251  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.320  -1.072  -0.972  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.843  -0.760   0.854  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.340  -1.251   1.700  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.677  -1.795  -0.038  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.694   0.512  -0.765  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.319   0.935   2.070  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.301   1.792   0.914  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.623   1.549  -1.630  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.339   2.172   0.079  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.714   2.239  -1.303  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.804   0.054  -1.841  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.247   0.239  -2.746  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.449  -1.943  -1.843  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.735  -2.327   0.609  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.981  -1.239  -0.026  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.965  -0.296   2.096  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.705   1.907   1.177  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.127   1.038   0.401  1.00  0.00           H  
HETATM   31  H18 UNL     1       0.311   0.584   1.992  1.00  0.00           H  
HETATM   32  H19 UNL     1       0.304  -1.160   1.593  1.00  0.00           H  
HETATM   33  H20 UNL     1       0.644  -2.032  -0.563  1.00  0.00           H  
HETATM   34  H21 UNL     1       0.725  -0.903  -2.011  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19
CONECT    4    5   12   13
CONECT    5    6   20   21
CONECT    6    7   11   22
CONECT    7    8   23   24
CONECT    8    9   13   25
CONECT    9   10   26   27
CONECT   10   11   12   28
CONECT   11   29   30
CONECT   12   31   32
CONECT   13   33   34
END

HMDB0014621
     RDKit          3D
Rimantadine
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.8100   -1.0010   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -0.0883    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    1.1782    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.0353    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    0.5980   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    0.5258   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.8926   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -1.3482    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.4660    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.9368    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.3742   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    0.9360    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.3499    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -1.8141    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.3807   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.3530   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -0.5845    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    1.0239    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    1.9218    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.1717   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.6980   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.8713   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.8739   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.5618   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -2.3759    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.3763    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -0.8841    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    1.5842    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.1400   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    2.4563   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.9764    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    0.6416    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -2.0940   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -1.6251    1.4811 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
 12  4  1  0
 13  4  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rimantadin	HMDB
Rimantadine hydrochloride	HMDB
Remantadine	HMDB
Riamantadine	HMDB
Roche brand OF rimantadine hydrochloride	HMDB
Flumadine	HMDB
Forest brand OF rimantadine hydrochloride	HMDB
Hydrochloride, rimantadine	HMDB
Roflual	HMDB

Chemical Formula

C₁₂H₂₁N

Average Molecular Weight

179.3018

Monoisotopic Molecular Weight

179.167399677

IUPAC Name

1-(adamantan-1-yl)ethan-1-amine

Traditional Name

rimantadine

CAS Registry Number

13392-28-4

SMILES

CC(N)C12CC3CC(CC(C3)C1)C2

InChI Identifier

InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3

InChI Key

UBCHPRBFMUDMNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	> 300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0092 g/L	Not Available
LogP	3.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0092 g/L	ALOGPS
logP	3.28	ALOGPS
logP	2.22	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.52 m³·mol⁻¹	ChemAxon
Polarizability	21.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.646	31661259
DarkChem	[M-H]-	136.523	31661259
DeepCCS	[M-2H]-	179.255	30932474
DeepCCS	[M+Na]+	154.615	30932474
AllCCS	[M+H]+	143.3	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	147.5	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rimantadine	CC(N)C12CC3CC(CC(C3)C1)C2	1855.1	Standard polar	33892256
Rimantadine	CC(N)C12CC3CC(CC(C3)C1)C2	1410.1	Standard non polar	33892256
Rimantadine	CC(N)C12CC3CC(CC(C3)C1)C2	1434.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rimantadine,1TMS,isomer #1	CC(N[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2	1620.3	Semi standard non polar	33892256
Rimantadine,1TMS,isomer #1	CC(N[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2	1678.2	Standard non polar	33892256
Rimantadine,1TMS,isomer #1	CC(N[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2	1872.5	Standard polar	33892256
Rimantadine,2TMS,isomer #1	CC(N([Si](C)(C)C)[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2	1836.0	Semi standard non polar	33892256
Rimantadine,2TMS,isomer #1	CC(N([Si](C)(C)C)[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2	1944.7	Standard non polar	33892256
Rimantadine,2TMS,isomer #1	CC(N([Si](C)(C)C)[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2	1966.6	Standard polar	33892256
Rimantadine,1TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C12CC3CC(CC(C3)C1)C2	1899.5	Semi standard non polar	33892256
Rimantadine,1TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C12CC3CC(CC(C3)C1)C2	1987.9	Standard non polar	33892256
Rimantadine,1TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C12CC3CC(CC(C3)C1)C2	2039.9	Standard polar	33892256
Rimantadine,2TBDMS,isomer #1	CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12CC3CC(CC(C3)C1)C2	2291.2	Semi standard non polar	33892256
Rimantadine,2TBDMS,isomer #1	CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12CC3CC(CC(C3)C1)C2	2406.5	Standard non polar	33892256
Rimantadine,2TBDMS,isomer #1	CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12CC3CC(CC(C3)C1)C2	2180.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rimantadine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-072e253cf8a14a11c5d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rimantadine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rimantadine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rimantadine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine LC-ESI-QFT , positive-QTOF	splash10-01q9-0900000000-eba8c1b56d44c1b807c1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine LC-ESI-QFT , positive-QTOF	splash10-03e9-0900000000-c08f5da97f667f13b1db	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine LC-ESI-QFT , positive-QTOF	splash10-03di-1900000000-972fa1a7c772a975ad9a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine LC-ESI-QFT , positive-QTOF	splash10-03di-2900000000-c96720c327f1f9caf8ce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine LC-ESI-QFT , positive-QTOF	splash10-03di-5900000000-ba6a44c981963072ddb1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine LC-ESI-QFT , positive-QTOF	splash10-06sl-9700000000-010211db22cfecb7a5c2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine , positive-QTOF	splash10-03e9-2900000000-3b569e326b02422cd07b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine 30V, Positive-QTOF	splash10-03e9-0900000000-28c9c9cac86dbb9da201	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine 45V, Positive-QTOF	splash10-03di-1900000000-dcacfef5e8824e3aa3d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine 75V, Positive-QTOF	splash10-03di-5900000000-098eb0cc29ddb26d19af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine 15V, Positive-QTOF	splash10-01q9-0900000000-e7204852ff38e85f23ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine 60V, Positive-QTOF	splash10-03di-2900000000-28767a78384d85c7eeba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rimantadine 90V, Positive-QTOF	splash10-06sl-9700000000-d4d6cb98daee9ea56620	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 10V, Positive-QTOF	splash10-01q9-0900000000-1aa985766a436949d493	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 20V, Positive-QTOF	splash10-01q9-0900000000-66224164e917465f0396	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 40V, Positive-QTOF	splash10-01ot-0900000000-25f08f2b6963815f7cbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 10V, Negative-QTOF	splash10-004i-0900000000-8b1a6530d47b79c8417b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 20V, Negative-QTOF	splash10-004i-0900000000-e26a8f835d107d2d4f31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 40V, Negative-QTOF	splash10-002r-1900000000-91a89b83fb869f300ec1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 10V, Negative-QTOF	splash10-004i-0900000000-c425ae0c08340f42d771	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 20V, Negative-QTOF	splash10-004i-0900000000-c425ae0c08340f42d771	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 40V, Negative-QTOF	splash10-004i-0900000000-c425ae0c08340f42d771	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 10V, Positive-QTOF	splash10-03e9-0900000000-f0c33c4349e49d87503d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 20V, Positive-QTOF	splash10-03di-0900000000-7ad2bf151198ee293836	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimantadine 40V, Positive-QTOF	splash10-03dr-0900000000-6834247743bf5d789a19	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00478	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00478	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00478

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4893

KEGG Compound ID

C07236

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rimantadine

METLIN ID

Not Available

PubChem Compound

5071

PDB ID

Not Available

ChEBI ID

193858

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

Not Available

Showing metabocard for Rimantadine (HMDB0014621)

MOL for HMDB0014621 (Rimantadine)

3D MOL for HMDB0014621 (Rimantadine)

3D SDF for HMDB0014621 (Rimantadine)

3D-SDF for HMDB0014621 (Rimantadine)

PDB for HMDB0014621 (Rimantadine)

3D PDB for HMDB0014621 (Rimantadine)

SMILES for HMDB0014621 (Rimantadine)

INCHI for HMDB0014621 (Rimantadine)

Structure for HMDB0014621 (Rimantadine)

3D Structure for HMDB0014621 (Rimantadine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra