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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015387

Secondary Accession Numbers

HMDB15387

Metabolite Identification

Common Name

Aliskiren

Description

Aliskiren is only found in individuals that have used or taken this drug. It is a renin inhibitor. It was approved by the U.S. Food and Drug Administration in 2007 for the treatment of hypertension.Renin is secreted by the kidney in response to decreases in blood volume and renal perfusion. Renin cleaves angiotensinogen to form the inactive decapeptide angiotensin I (Ang I). Ang I is converted to the active octapeptide angiotensin II (Ang II) by angiotensin-converting enzyme (ACE) and non-ACE pathways. Ang II is a powerful vasoconstrictor and leads to the release of catecholamines from the adrenal medulla and prejunctional nerve endings. It also promotes aldosterone secretion and sodium reabsorption. Together, these effects increase blood pressure. Ang II also inhibits renin release, thus providing a negative feedback to the system. This cycle, from renin through angiotensin to aldosterone and its associated negative feedback loop, is known as the renin-angiotensin-aldosterone system (RAAS). Aliskiren is a direct renin inhibitor, decreasing plasma renin activity (PRA) and inhibiting the conversion of angiotensinogen to Ang I. Whether aliskiren affects other RAAS components, e.g., ACE or non-ACE pathways, is not known. All agents that inhibit the RAAS, including renin inhibitors, suppress the negative feedback loop, leading to a compensatory rise in plasma renin concentration. When this rise occurs during treatment with ACE inhibitors and ARBs, the result is increased levels of PRA. During treatment with aliskiren, however, the effect of increased renin levels is blocked, so that PRA, Ang I and Ang II are all reduced, whether aliskiren is used as monotherapy or in combination with other antihypertensive agents. PRA reductions in clinical trials ranged from approximately 50%-80%, were not dose-related and did not correlate with blood pressure reductions. The clinical implications of the differences in effect on PRA are not known.

Structure

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

1258
  Mrv0541 09041214412D          

 39 39  0  0  1  0            999 V2000
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 36 38  1  0  0  0  0
M  END

HMDB0015387
     RDKit          3D
Aliskiren
 92 92  0  0  0  0  0  0  0  0999 V2000
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M  END

1258
  Mrv0541 09041214412D          

 39 39  0  0  1  0            999 V2000
    7.3659   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0818   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6515   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0654   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 21  2  0  0  0  0
  3 29  1  0  0  0  0
  3 35  1  0  0  0  0
  4 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 34  2  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 12  7  1  6  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 15  1  6  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 34  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015387

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
UXOWGYHJODZGMF-QORCZRPOSA-N

> <FORMULA>
C30H53N3O6

> <MOLECULAR_WEIGHT>
551.7583

> <EXACT_MASS>
551.393436443

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2483856621352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.1245122246666677

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.899403679421049

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.557216223830451

> <JCHEM_PKA_STRONGEST_BASIC>
9.573059551687649

> <JCHEM_POLAR_SURFACE_AREA>
146.13000000000002

> <JCHEM_REFRACTIVITY>
154.31829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aliskiren

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015387
     RDKit          3D
Aliskiren
 92 92  0  0  0  0  0  0  0  0999 V2000
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 39 90  1  0
 39 91  1  0
 39 92  1  0
M  END

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1258                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  O   UNK     0      13.750  -6.545   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      17.751  -2.695   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081   1.925   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   0.385   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.086  -7.315   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.748   6.545   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      12.416  -2.695   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      19.085  -5.005   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      24.419  -5.005   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.748  -4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082  -5.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.416  -4.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.750  -5.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415  -5.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.083  -4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.417  -5.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.748  -2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.417  -6.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081  -4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415  -6.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.751  -4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.083  -7.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.751  -7.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.418  -4.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.752  -5.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.415  -0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.081  -2.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.982  -6.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.522  -3.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.748  -0.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.086  -5.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.415   2.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.415   4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.080  -0.385   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.082   7.315   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   21                                                            
CONECT    3   29   35                                                       
CONECT    4   33   37                                                       
CONECT    5   34                                                            
CONECT    6   38   39                                                       
CONECT    7   12                                                            
CONECT    8   21   25                                                       
CONECT    9   34                                                            
CONECT   10   11   14   17                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    1   12   15                                                  
CONECT   14   10   19   20                                                  
CONECT   15   13   16                                                       
CONECT   16   15   18   21                                                  
CONECT   17   10   22                                                       
CONECT   18   16   23   24                                                  
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21    2    8   16                                                  
CONECT   22   17   27   28                                                  
CONECT   23   18                                                            
CONECT   24   18                                                            
CONECT   25    8   26                                                       
CONECT   26   25   31   32   34                                             
CONECT   27   22   29                                                       
CONECT   28   22   30                                                       
CONECT   29    3   27   33                                                  
CONECT   30   28   33                                                       
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33    4   29   30                                                  
CONECT   34    5    9   26                                                  
CONECT   35    3   36                                                       
CONECT   36   35   38                                                       
CONECT   37    4                                                            
CONECT   38    6   36                                                       
CONECT   39    6                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0015387
HETATM    1  C1  UNL     1       8.964   3.319  -1.011  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.653   2.257  -1.811  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.192   1.048  -1.499  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.759   0.611  -0.128  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.241   0.517  -0.066  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.928   0.089   1.222  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.672  -0.115   1.757  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.517   0.106   1.051  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.243  -0.093   1.576  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.034   0.185   0.819  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.400  -0.883   0.021  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.165  -0.336  -0.677  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.884   0.192   0.250  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.406  -0.779   1.180  1.00  0.00           N  
HETATM   15  C12 UNL     1      -1.988   0.833  -0.570  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.517   1.764  -1.482  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.754  -0.229  -1.379  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.814   0.539  -2.153  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.702   1.218  -1.212  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.572   2.503  -1.047  1.00  0.00           O  
HETATM   21  N2  UNL     1      -5.716   0.638  -0.427  1.00  0.00           N  
HETATM   22  C16 UNL     1      -6.514   1.428   0.483  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.538   0.607   1.200  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.298   1.530   2.138  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.898  -0.471   2.043  1.00  0.00           C  
HETATM   26  C20 UNL     1      -8.518   0.038   0.222  1.00  0.00           C  
HETATM   27  N3  UNL     1      -9.269   0.906  -0.590  1.00  0.00           N  
HETATM   28  O5  UNL     1      -8.666  -1.188   0.127  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.423  -0.333  -3.177  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.494   0.438  -3.943  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.914  -1.642  -2.685  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.236  -1.705  -0.869  1.00  0.00           C  
HETATM   33  C25 UNL     1       3.317  -2.530  -0.256  1.00  0.00           C  
HETATM   34  C26 UNL     1       1.451  -2.554  -1.846  1.00  0.00           C  
HETATM   35  C27 UNL     1       3.214  -0.545   2.902  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.372  -0.765   3.605  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.617  -0.561   3.064  1.00  0.00           C  
HETATM   38  O6  UNL     1       6.793  -0.791   3.796  1.00  0.00           O  
HETATM   39  C30 UNL     1       6.720  -1.246   5.137  1.00  0.00           C  
HETATM   40  H1  UNL     1       8.425   4.210  -1.462  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.046   3.576  -0.979  1.00  0.00           H  
HETATM   42  H3  UNL     1       8.650   3.214   0.063  1.00  0.00           H  
HETATM   43  H4  UNL     1       8.939   0.290  -2.274  1.00  0.00           H  
HETATM   44  H5  UNL     1      10.319   1.160  -1.468  1.00  0.00           H  
HETATM   45  H6  UNL     1       9.124  -0.417   0.098  1.00  0.00           H  
HETATM   46  H7  UNL     1       9.142   1.351   0.602  1.00  0.00           H  
HETATM   47  H8  UNL     1       6.832  -0.110  -0.864  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.838   1.540  -0.210  1.00  0.00           H  
HETATM   49  H10 UNL     1       4.540   0.460   0.008  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.305   0.631   1.578  1.00  0.00           H  
HETATM   51  H12 UNL     1       2.238   1.074   0.154  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.955  -1.610   0.785  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.233  -1.053  -1.418  1.00  0.00           H  
HETATM   54  H15 UNL     1       0.528   0.529  -1.285  1.00  0.00           H  
HETATM   55  H16 UNL     1      -0.497   1.037   0.890  1.00  0.00           H  
HETATM   56  H17 UNL     1      -0.958  -0.692   2.119  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.219  -1.763   0.871  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.726   1.368   0.078  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.085   1.340  -2.280  1.00  0.00           H  
HETATM   60  H21 UNL     1      -2.102  -0.717  -2.110  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.252  -0.907  -0.657  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.208   1.328  -2.740  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.919  -0.372  -0.485  1.00  0.00           H  
HETATM   64  H25 UNL     1      -7.001   2.259  -0.076  1.00  0.00           H  
HETATM   65  H26 UNL     1      -5.845   1.914   1.235  1.00  0.00           H  
HETATM   66  H27 UNL     1      -8.694   2.371   1.570  1.00  0.00           H  
HETATM   67  H28 UNL     1      -9.056   0.985   2.700  1.00  0.00           H  
HETATM   68  H29 UNL     1      -7.548   1.920   2.859  1.00  0.00           H  
HETATM   69  H30 UNL     1      -5.956  -0.092   2.441  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.658  -1.354   1.395  1.00  0.00           H  
HETATM   71  H32 UNL     1      -7.649  -0.743   2.820  1.00  0.00           H  
HETATM   72  H33 UNL     1      -8.724   1.534  -1.252  1.00  0.00           H  
HETATM   73  H34 UNL     1     -10.301   0.999  -0.612  1.00  0.00           H  
HETATM   74  H35 UNL     1      -3.602  -0.566  -3.937  1.00  0.00           H  
HETATM   75  H36 UNL     1      -5.642   1.414  -3.448  1.00  0.00           H  
HETATM   76  H37 UNL     1      -6.466  -0.113  -3.860  1.00  0.00           H  
HETATM   77  H38 UNL     1      -5.204   0.555  -5.023  1.00  0.00           H  
HETATM   78  H39 UNL     1      -4.496  -2.505  -3.306  1.00  0.00           H  
HETATM   79  H40 UNL     1      -6.021  -1.753  -2.755  1.00  0.00           H  
HETATM   80  H41 UNL     1      -4.586  -1.890  -1.663  1.00  0.00           H  
HETATM   81  H42 UNL     1       2.781  -0.969  -1.550  1.00  0.00           H  
HETATM   82  H43 UNL     1       3.249  -3.612  -0.600  1.00  0.00           H  
HETATM   83  H44 UNL     1       4.351  -2.242  -0.556  1.00  0.00           H  
HETATM   84  H45 UNL     1       3.268  -2.479   0.844  1.00  0.00           H  
HETATM   85  H46 UNL     1       1.069  -1.953  -2.700  1.00  0.00           H  
HETATM   86  H47 UNL     1       0.697  -3.179  -1.372  1.00  0.00           H  
HETATM   87  H48 UNL     1       2.206  -3.248  -2.314  1.00  0.00           H  
HETATM   88  H49 UNL     1       2.223  -0.713   3.349  1.00  0.00           H  
HETATM   89  H50 UNL     1       4.324  -1.116   4.630  1.00  0.00           H  
HETATM   90  H51 UNL     1       7.734  -1.542   5.476  1.00  0.00           H  
HETATM   91  H52 UNL     1       6.025  -2.136   5.119  1.00  0.00           H  
HETATM   92  H53 UNL     1       6.237  -0.508   5.810  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7
CONECT    7    8    8   37
CONECT    8    9   49
CONECT    9   10   35   35
CONECT   10   11   50   51
CONECT   11   12   32   52
CONECT   12   13   53   54
CONECT   13   14   15   55
CONECT   14   56   57
CONECT   15   16   17   58
CONECT   16   59
CONECT   17   18   60   61
CONECT   18   19   29   62
CONECT   19   20   20   21
CONECT   21   22   63
CONECT   22   23   64   65
CONECT   23   24   25   26
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   27   28   28
CONECT   27   72   73
CONECT   29   30   31   74
CONECT   30   75   76   77
CONECT   31   78   79   80
CONECT   32   33   34   81
CONECT   33   82   83   84
CONECT   34   85   86   87
CONECT   35   36   88
CONECT   36   37   37   89
CONECT   37   38
CONECT   38   39
CONECT   39   90   91   92
END

HMDB0015387
     RDKit          3D
Aliskiren
 92 92  0  0  0  0  0  0  0  0999 V2000
    8.9635    3.3186   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.2573   -1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    1.0482   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592    0.6105   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    0.5169   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    0.0892    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1155    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    0.1059    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -0.0930    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    0.1853    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.8833    0.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1649   -0.3361   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.1918    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4061   -0.7792    1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    0.8326   -0.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5165    1.7639   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -0.2294   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    0.5385   -2.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7019    1.2180   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    2.5034   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    0.6381   -0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5137    1.4276    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5382    0.6066    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984    1.5301    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982   -0.4712    2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180    0.0378    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2685    0.9057   -0.5903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662   -1.1875    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -0.3333   -3.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941    0.4375   -3.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -1.6425   -2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.7052   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -2.5303   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -2.5545   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.5445    2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -0.7652    3.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -0.5614    3.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.7905    3.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -1.2459    5.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4252    4.2099   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0462    3.5760   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    3.2137    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    0.2903   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187    1.1603   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243   -0.4166    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1415    1.3510    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -0.1102   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    1.5396   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    0.4603    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    0.6306    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.0744    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -1.6100    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -1.0530   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    0.5287   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.0368    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.6919    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -1.7626    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    1.3683    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.3401   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.7175   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518   -0.9068   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.3276   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -0.3719   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    2.2594   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454    1.9144    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6938    2.3710    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0557    0.9847    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479    1.9198    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556   -0.0925    2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6581   -1.3539    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486   -0.7432    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239    1.5338   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3010    0.9986   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -0.5662   -3.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    1.4137   -3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -0.1129   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    0.5547   -5.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962   -2.5052   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213   -1.7527   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -1.8899   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.9687   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -3.6117   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -2.2424   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -2.4793    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.9533   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -3.1791   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -3.2483   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.7132    3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238   -1.1161    4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -1.5421    5.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -2.1357    5.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -0.5082    5.8098 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
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 18 29  1  0
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  9 35  2  0
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 38 39  1  0
 37  7  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  8 49  1  0
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 39 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SPP 100	ChEBI
Rasilez	Kegg
2(S),4(S),5(S),7(S)-N-(2-Carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-(4-methoxy-3-(3-methoxypropoxy)phenyl)octanamid hemifumarate	HMDB
Tekturna	HMDB

Chemical Formula

C₃₀H₅₃N₃O₆

Average Molecular Weight

551.7583

Monoisotopic Molecular Weight

551.393436443

IUPAC Name

(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide

Traditional Name

aliskiren

CAS Registry Number

173334-57-1

SMILES

COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1

InChI Identifier

InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1

InChI Key

UXOWGYHJODZGMF-QORCZRPOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Phenylbutylamine
Beta amino acid or derivatives
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Aralkylamine
Alkyl aryl ether
Fatty acyl
Benzenoid
Fatty amide
N-acyl-amine
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
1,2-aminoalcohol
Ether
Dialkyl ether
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:601027 )
monomethoxybenzene (CHEBI:601027 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015387)
Membrane (HMDB: HMDB0015387)

Source

Exogenous

Exogenous (HMDB: HMDB0015387)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0021 g/L	Not Available
LogP	3.3	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	226.264	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001293

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	3.87	ALOGPS
logP	3.12	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.13 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	154.32 m³·mol⁻¹	ChemAxon
Polarizability	64.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	230.051	31661259
DarkChem	[M-H]-	225.197	31661259
DeepCCS	[M+H]+	238.566	30932474
DeepCCS	[M-H]-	236.741	30932474
DeepCCS	[M-2H]-	269.983	30932474
DeepCCS	[M+Na]+	244.172	30932474
AllCCS	[M+H]+	236.4	32859911
AllCCS	[M+H-H2O]+	235.1	32859911
AllCCS	[M+NH4]+	237.5	32859911
AllCCS	[M+Na]+	237.8	32859911
AllCCS	[M-H]-	228.6	32859911
AllCCS	[M+Na-2H]-	232.6	32859911
AllCCS	[M+HCOO]-	237.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aliskiren	COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1	4556.4	Standard polar	33892256
Aliskiren	COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1	3679.0	Standard non polar	33892256
Aliskiren	COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1	4057.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aliskiren,1TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3922.9	Semi standard non polar	33892256
Aliskiren,1TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)=CC=C1OC	4030.6	Semi standard non polar	33892256
Aliskiren,1TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3932.6	Semi standard non polar	33892256
Aliskiren,1TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3907.3	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3879.5	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3628.6	Standard non polar	33892256
Aliskiren,2TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	5546.4	Standard polar	33892256
Aliskiren,2TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3841.1	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3623.3	Standard non polar	33892256
Aliskiren,2TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	5132.6	Standard polar	33892256
Aliskiren,2TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3840.8	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3625.4	Standard non polar	33892256
Aliskiren,2TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	5897.1	Standard polar	33892256
Aliskiren,2TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3947.4	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3709.7	Standard non polar	33892256
Aliskiren,2TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	4874.3	Standard polar	33892256
Aliskiren,2TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4050.4	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3740.2	Standard non polar	33892256
Aliskiren,2TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	5600.4	Standard polar	33892256
Aliskiren,2TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3900.5	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3721.8	Standard non polar	33892256
Aliskiren,2TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	5525.5	Standard polar	33892256
Aliskiren,2TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3833.8	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3701.5	Standard non polar	33892256
Aliskiren,2TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	5237.8	Standard polar	33892256
Aliskiren,2TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	4000.7	Semi standard non polar	33892256
Aliskiren,2TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3746.0	Standard non polar	33892256
Aliskiren,2TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	5254.1	Standard polar	33892256
Aliskiren,3TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3864.4	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3727.9	Standard non polar	33892256
Aliskiren,3TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	4565.8	Standard polar	33892256
Aliskiren,3TMS,isomer #10	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3934.9	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #10	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3839.9	Standard non polar	33892256
Aliskiren,3TMS,isomer #10	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	5035.5	Standard polar	33892256
Aliskiren,3TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4028.0	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3728.8	Standard non polar	33892256
Aliskiren,3TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	5396.8	Standard polar	33892256
Aliskiren,3TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3831.1	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3724.1	Standard non polar	33892256
Aliskiren,3TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	5318.8	Standard polar	33892256
Aliskiren,3TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3803.2	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3703.9	Standard non polar	33892256
Aliskiren,3TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	4910.2	Standard polar	33892256
Aliskiren,3TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3944.5	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3739.8	Standard non polar	33892256
Aliskiren,3TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	4909.5	Standard polar	33892256
Aliskiren,3TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3986.8	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3800.1	Standard non polar	33892256
Aliskiren,3TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4677.9	Standard polar	33892256
Aliskiren,3TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3875.3	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3787.4	Standard non polar	33892256
Aliskiren,3TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	4633.6	Standard polar	33892256
Aliskiren,3TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	4014.7	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3828.2	Standard non polar	33892256
Aliskiren,3TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	4625.9	Standard polar	33892256
Aliskiren,3TMS,isomer #9	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3968.6	Semi standard non polar	33892256
Aliskiren,3TMS,isomer #9	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3830.7	Standard non polar	33892256
Aliskiren,3TMS,isomer #9	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	5371.5	Standard polar	33892256
Aliskiren,4TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4006.4	Semi standard non polar	33892256
Aliskiren,4TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3810.3	Standard non polar	33892256
Aliskiren,4TMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4391.6	Standard polar	33892256
Aliskiren,4TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3831.3	Semi standard non polar	33892256
Aliskiren,4TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3809.1	Standard non polar	33892256
Aliskiren,4TMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	4332.6	Standard polar	33892256
Aliskiren,4TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3964.7	Semi standard non polar	33892256
Aliskiren,4TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3844.7	Standard non polar	33892256
Aliskiren,4TMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	4314.2	Standard polar	33892256
Aliskiren,4TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4009.1	Semi standard non polar	33892256
Aliskiren,4TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3820.6	Standard non polar	33892256
Aliskiren,4TMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	5178.4	Standard polar	33892256
Aliskiren,4TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3924.1	Semi standard non polar	33892256
Aliskiren,4TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	3832.7	Standard non polar	33892256
Aliskiren,4TMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC	4708.6	Standard polar	33892256
Aliskiren,4TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3973.6	Semi standard non polar	33892256
Aliskiren,4TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3885.2	Standard non polar	33892256
Aliskiren,4TMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4454.1	Standard polar	33892256
Aliskiren,4TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4122.1	Semi standard non polar	33892256
Aliskiren,4TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	3924.7	Standard non polar	33892256
Aliskiren,4TMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC	4433.9	Standard polar	33892256
Aliskiren,4TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3962.9	Semi standard non polar	33892256
Aliskiren,4TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	3921.6	Standard non polar	33892256
Aliskiren,4TMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC	4396.1	Standard polar	33892256
Aliskiren,1TBDMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4159.1	Semi standard non polar	33892256
Aliskiren,1TBDMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)=CC=C1OC	4260.6	Semi standard non polar	33892256
Aliskiren,1TBDMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4176.1	Semi standard non polar	33892256
Aliskiren,1TBDMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4167.5	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4323.5	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	3953.8	Standard non polar	33892256
Aliskiren,2TBDMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	5522.2	Standard polar	33892256
Aliskiren,2TBDMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4300.8	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	3936.9	Standard non polar	33892256
Aliskiren,2TBDMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	5130.5	Standard polar	33892256
Aliskiren,2TBDMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4336.7	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	3957.4	Standard non polar	33892256
Aliskiren,2TBDMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	5857.9	Standard polar	33892256
Aliskiren,2TBDMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4404.2	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4008.1	Standard non polar	33892256
Aliskiren,2TBDMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4922.2	Standard polar	33892256
Aliskiren,2TBDMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4525.8	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4027.0	Standard non polar	33892256
Aliskiren,2TBDMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	5552.3	Standard polar	33892256
Aliskiren,2TBDMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4393.2	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4037.4	Standard non polar	33892256
Aliskiren,2TBDMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	5527.9	Standard polar	33892256
Aliskiren,2TBDMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4318.5	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4009.5	Standard non polar	33892256
Aliskiren,2TBDMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	5241.8	Standard polar	33892256
Aliskiren,2TBDMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4462.6	Semi standard non polar	33892256
Aliskiren,2TBDMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4026.6	Standard non polar	33892256
Aliskiren,2TBDMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	5221.9	Standard polar	33892256
Aliskiren,3TBDMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4470.4	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4166.5	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #1	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4704.3	Standard polar	33892256
Aliskiren,3TBDMS,isomer #10	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4606.5	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #10	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4264.0	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #10	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	5066.8	Standard polar	33892256
Aliskiren,3TBDMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4712.4	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4163.6	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #2	COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	5372.0	Standard polar	33892256
Aliskiren,3TBDMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4512.9	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4180.8	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #3	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	5338.9	Standard polar	33892256
Aliskiren,3TBDMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4480.5	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4149.2	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #4	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4980.9	Standard polar	33892256
Aliskiren,3TBDMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4611.0	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4164.4	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #5	COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4943.3	Standard polar	33892256
Aliskiren,3TBDMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4692.7	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4228.0	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #6	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4770.0	Standard polar	33892256
Aliskiren,3TBDMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4530.2	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4231.9	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #7	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4775.7	Standard polar	33892256
Aliskiren,3TBDMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4701.2	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4250.8	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #8	COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC	4729.3	Standard polar	33892256
Aliskiren,3TBDMS,isomer #9	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4691.2	Semi standard non polar	33892256
Aliskiren,3TBDMS,isomer #9	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	4257.7	Standard non polar	33892256
Aliskiren,3TBDMS,isomer #9	COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC	5383.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (Non-derivatized) - 70eV, Positive	splash10-001c-6393230000-97b551a81f81203eb590	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-7469235000-e2f24f487b627d936958	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS ("Aliskiren,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aliskiren GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOF	splash10-0uxr-0700090000-7a3148e765b056fbdbb2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOF	splash10-014i-3901100000-cb596bd3c4d4c9e1c01f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOF	splash10-00kr-7911000000-f660df43e70edac0517a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOF	splash10-0079-5910000000-d3e40bdba155982e7e43	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOF	splash10-00dr-3900000000-8bce7f74c2390532741c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOF	splash10-00di-3900000000-12d8e1ded46f53c83764	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOF	splash10-0019-0000950000-e45c32fa4cac95668993	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOF	splash10-0v4i-4920100000-82dc644fa438b541d394	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOF	splash10-0fk9-9810000000-c1c9bdda4686e3e603b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOF	splash10-0udi-3900000000-f5052afca313a2f0c68b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOF	splash10-0f9f-7900000000-12cc981f01c6cad986b8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOF	splash10-0006-9300000000-a3026b636a234fc9ae1f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren 30V, Negative-QTOF	splash10-014i-3901100000-c2124c275ccd15a80570	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren 45V, Negative-QTOF	splash10-00kr-7911000000-c220003a0ea5dad03825	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren 30V, Positive-QTOF	splash10-0v4i-4920100000-82dc644fa438b541d394	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren 15V, Positive-QTOF	splash10-0019-0000950000-e45c32fa4cac95668993	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren 45V, Positive-QTOF	splash10-0fk9-9810000000-c1c9bdda4686e3e603b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aliskiren 15V, Negative-QTOF	splash10-0uxr-0700090000-8bc5ad295a956b9a03d7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aliskiren 10V, Positive-QTOF	splash10-0v59-0100190000-edccaa882cf6d1494583	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aliskiren 20V, Positive-QTOF	splash10-06du-5222980000-ca6eae1e516509273ed5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aliskiren 40V, Positive-QTOF	splash10-00di-9113000000-f31f900357cbcf26757a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aliskiren 10V, Negative-QTOF	splash10-0udi-1000390000-f458496a198165e95ae5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aliskiren 20V, Negative-QTOF	splash10-0ikc-8262960000-b870004b843afb100552	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aliskiren 40V, Negative-QTOF	splash10-0096-9465700000-39d6ecfc74ef81c49d7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aliskiren 10V, Positive-QTOF	splash10-0v7i-1560390000-ff75398ffd268dba9afe	2021-10-11	Wishart 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 DB01258	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01258	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09026

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4591452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aliskiren

METLIN ID

Not Available

PubChem Compound

5493444

PDB ID

C41

ChEBI ID

601027

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

Vaidyanathan S, Jarugula V, Dieterich HA, Howard D, Dole WP: Clinical pharmacokinetics and pharmacodynamics of aliskiren. Clin Pharmacokinet. 2008;47(8):515-31. [PubMed:18611061 ]
Gradman AH, Schmieder RE, Lins RL, Nussberger J, Chiang Y, Bedigian MP: Aliskiren, a novel orally effective renin inhibitor, provides dose-dependent antihypertensive efficacy and placebo-like tolerability in hypertensive patients. Circulation. 2005 Mar 1;111(8):1012-8. Epub 2005 Feb 21. [PubMed:15723979 ]
Staessen JA, Li Y, Richart T: Oral renin inhibitors. Lancet. 2006 Oct 21;368(9545):1449-56. [PubMed:17055947 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Vaidyanathan S, Jarugula V, Dieterich HA, Howard D, Dole WP: Clinical pharmacokinetics and pharmacodynamics of aliskiren. Clin Pharmacokinet. 2008;47(8):515-31. [PubMed:18611061 ]

Enzyme Details

2. Renin

General function:: Involved in aspartic-type endopeptidase activity
Specific function:: Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney
Gene Name:: REN
Uniprot ID:: P00797
Molecular weight:: 45057.1

References

Nussberger J, Wuerzner G, Jensen C, Brunner HR: Angiotensin II suppression in humans by the orally active renin inhibitor Aliskiren (SPP100): comparison with enalapril. Hypertension. 2002 Jan;39(1):E1-8. [PubMed:11799102 ]
Wood JM, Maibaum J, Rahuel J, Grutter MG, Cohen NC, Rasetti V, Ruger H, Goschke R, Stutz S, Fuhrer W, Schilling W, Rigollier P, Yamaguchi Y, Cumin F, Baum HP, Schnell CR, Herold P, Mah R, Jensen C, O'Brien E, Stanton A, Bedigian MP: Structure-based design of aliskiren, a novel orally effective renin inhibitor. Biochem Biophys Res Commun. 2003 Sep 5;308(4):698-705. [PubMed:12927775 ]
Menard J, Guyene TT, Peyrard S, Azizi M: Conformational changes in prorenin during renin inhibition in vitro and in vivo. J Hypertens. 2006 Mar;24(3):529-34. [PubMed:16467656 ]
Azizi M, Webb R, Nussberger J, Hollenberg NK: Renin inhibition with aliskiren: where are we now, and where are we going? J Hypertens. 2006 Feb;24(2):243-56. [PubMed:16508564 ]
Gradman AH, Vivas Y: New drugs for hypertension: what do they offer? Curr Hypertens Rep. 2006 Oct;8(5):425-32. [PubMed:16965731 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Aliskiren (HMDB0015387)

MOL for HMDB0015387 (Aliskiren)

3D MOL for HMDB0015387 (Aliskiren)

3D SDF for HMDB0015387 (Aliskiren)

3D-SDF for HMDB0015387 (Aliskiren)

PDB for HMDB0015387 (Aliskiren)

3D PDB for HMDB0015387 (Aliskiren)

SMILES for HMDB0015387 (Aliskiren)

INCHI for HMDB0015387 (Aliskiren)

Structure for HMDB0015387 (Aliskiren)

3D Structure for HMDB0015387 (Aliskiren)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References