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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:19:34 UTC

Update Date

2021-09-26 22:58:17 UTC

HMDB ID

HMDB0248155

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Allisartan isoproxil

Description

Allisartan isoproxil, also known as als-3 compound, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Allisartan isoproxil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allisartan isoproxil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allisartan isoproxil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112103192D          

 39 42  0  0  0  0            999 V2000
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   -2.0879   -3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -4.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -4.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -4.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -5.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 39  1  0  0  0  0
M  END

HMDB0248155
     RDKit          3D
Allisartan isoproxil
 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.2341    3.2110   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112103192D          

 39 42  0  0  0  0            999 V2000
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  7 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248155

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OCOC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H29ClN6O5/c1-4-5-10-22-29-24(28)23(26(35)37-16-38-27(36)39-17(2)3)34(22)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,30,31,32,33)

> <INCHI_KEY>
XMHJQQAKXRUCHI-UHFFFAOYSA-N

> <FORMULA>
C27H29ClN6O5

> <MOLECULAR_WEIGHT>
553.02

> <EXACT_MASS>
552.1887958

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.13453447024458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(propan-2-yloxy)carbonyl]oxy}methyl 2-butyl-4-chloro-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
7.242151506333333

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.29972582674934

> <JCHEM_PKA_STRONGEST_BASIC>
2.4717393648865844

> <JCHEM_POLAR_SURFACE_AREA>
134.10999999999999

> <JCHEM_REFRACTIVITY>
158.10330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(isopropoxycarbonyl)oxy]methyl 2-butyl-5-chloro-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248155
     RDKit          3D
Allisartan isoproxil
 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.2341    3.2110   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    3.6977   -3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    4.4861   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    3.7348   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.5678   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    2.2793   -1.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    1.2162   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.4312   -1.4500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.8341    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2983    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.5857    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -1.0714    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -2.1795    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -2.7371    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -1.9783    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597   -0.7907    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -2.5215    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.7845    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -2.3602    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280   -1.5067   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    1.6690    0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    1.6964    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    0.7693    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -0.1685    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.0556    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0954    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677   -2.0701    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -3.4291    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -4.3282    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066   -3.9380    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803   -2.5961    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -1.6511    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722   -0.2453    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    0.8084    1.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    1.8617    1.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7441    1.4932    1.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601    0.1931    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -0.1853   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    0.7272    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    3.5735   -4.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    2.0954   -3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    3.5140   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    4.3932   -4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    2.9005   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    5.4149   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    4.8570   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    3.4502   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    4.4336   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -1.9031    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -2.9299    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589   -0.7605    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531   -2.4583    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9527   -3.4050    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.7979    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718   -2.3236   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0263   -0.5614   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -1.2695   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    1.5545    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    2.7267    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -0.1536    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.7826    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -3.7189    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -5.3781    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6949   -4.6858    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2321   -2.2770    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5923    2.1277    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -0.1602   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    1.4242   -0.8174 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 26 38  1  0
 38 39  2  0
 21  5  1  0
 39 23  1  0
 32 27  1  0
 37 33  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 36 66  1  0
 38 67  1  0
 39 68  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.803  -5.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.897  -6.482   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.524  -7.889   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.619  -9.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.087  -8.974   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.317  -7.640   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.189  -7.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.350  -9.492   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.057 -10.118   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.377 -11.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.841 -12.101   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.162 -13.607   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.626 -14.083   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.771 -13.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.451 -11.546   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.986 -11.070   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.235 -13.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.556 -15.035   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.020 -15.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.165 -14.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.844 -12.974   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.380 -12.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.060 -10.991   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -9.090  -9.847   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -8.320  -8.513   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -6.814  -8.834   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -6.653 -10.365   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.684 -10.262   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.684 -11.802   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.018  -9.492   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.351 -10.262   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.685  -9.492   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.019 -10.262   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.019 -11.802   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.352  -9.492   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.686 -10.262   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.020  -9.492   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.686 -11.802   0.000  0.00  0.00           C+0
HETATM   39 Cl   UNK     0       1.334  -6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28    8   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    7                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0248155
HETATM    1  C1  UNL     1      -1.234   3.211  -3.768  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.176   3.698  -3.476  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.204   4.486  -2.209  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.246   3.735  -1.002  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.625   2.568  -0.711  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.712   2.279  -1.429  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.310   1.216  -0.894  1.00  0.00           C  
HETATM    8 CL1  UNL     1       3.771   0.431  -1.450  1.00  0.00          CL  
HETATM    9  C7  UNL     1       1.543   0.834   0.212  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.890  -0.298   1.061  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.181  -0.586   2.037  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.012  -1.071   0.794  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.368  -2.179   1.602  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.543  -2.737   1.063  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.718  -1.978   0.973  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.760  -0.791   1.367  1.00  0.00           O  
HETATM   17  O5  UNL     1       6.880  -2.522   0.440  1.00  0.00           O  
HETATM   18  C11 UNL     1       8.072  -1.785   0.340  1.00  0.00           C  
HETATM   19  C12 UNL     1       9.218  -2.360   1.112  1.00  0.00           C  
HETATM   20  C13 UNL     1       8.428  -1.507  -1.116  1.00  0.00           C  
HETATM   21  N2  UNL     1       0.510   1.669   0.314  1.00  0.00           N  
HETATM   22  C14 UNL     1      -0.509   1.696   1.300  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.647   0.769   1.111  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.960  -0.168   2.113  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.994  -1.056   1.965  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.793  -1.095   0.839  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.868  -2.070   0.729  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.556  -3.429   0.547  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.588  -4.328   0.436  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.907  -3.938   0.498  1.00  0.00           C  
HETATM   31  C23 UNL     1      -7.180  -2.596   0.678  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.165  -1.651   0.795  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.472  -0.245   0.991  1.00  0.00           C  
HETATM   34  N3  UNL     1      -5.692   0.808   1.153  1.00  0.00           N  
HETATM   35  N4  UNL     1      -6.482   1.862   1.286  1.00  0.00           N  
HETATM   36  N5  UNL     1      -7.744   1.493   1.212  1.00  0.00           N  
HETATM   37  N6  UNL     1      -7.760   0.193   1.029  1.00  0.00           N  
HETATM   38  C26 UNL     1      -3.500  -0.185  -0.149  1.00  0.00           C  
HETATM   39  C27 UNL     1      -2.437   0.727   0.001  1.00  0.00           C  
HETATM   40  H1  UNL     1      -1.618   3.574  -4.747  1.00  0.00           H  
HETATM   41  H2  UNL     1      -1.171   2.095  -3.844  1.00  0.00           H  
HETATM   42  H3  UNL     1      -1.936   3.514  -2.969  1.00  0.00           H  
HETATM   43  H4  UNL     1       0.425   4.393  -4.326  1.00  0.00           H  
HETATM   44  H5  UNL     1       0.912   2.900  -3.483  1.00  0.00           H  
HETATM   45  H6  UNL     1      -0.420   5.415  -2.341  1.00  0.00           H  
HETATM   46  H7  UNL     1       1.257   4.857  -2.061  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.293   3.450  -1.045  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.080   4.434  -0.122  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.516  -1.903   2.671  1.00  0.00           H  
HETATM   50  H11 UNL     1       2.556  -2.930   1.580  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.859  -0.761   0.773  1.00  0.00           H  
HETATM   52  H13 UNL     1      10.153  -2.458   0.491  1.00  0.00           H  
HETATM   53  H14 UNL     1       8.953  -3.405   1.393  1.00  0.00           H  
HETATM   54  H15 UNL     1       9.500  -1.798   2.004  1.00  0.00           H  
HETATM   55  H16 UNL     1       8.972  -2.324  -1.590  1.00  0.00           H  
HETATM   56  H17 UNL     1       9.026  -0.561  -1.139  1.00  0.00           H  
HETATM   57  H18 UNL     1       7.493  -1.270  -1.648  1.00  0.00           H  
HETATM   58  H19 UNL     1      -0.091   1.555   2.346  1.00  0.00           H  
HETATM   59  H20 UNL     1      -0.974   2.727   1.374  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.348  -0.154   3.002  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.237  -1.783   2.742  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.501  -3.719   0.501  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.292  -5.378   0.296  1.00  0.00           H  
HETATM   64  H25 UNL     1      -7.695  -4.686   0.406  1.00  0.00           H  
HETATM   65  H26 UNL     1      -8.232  -2.277   0.728  1.00  0.00           H  
HETATM   66  H27 UNL     1      -8.592   2.128   1.285  1.00  0.00           H  
HETATM   67  H28 UNL     1      -4.087  -0.160  -1.062  1.00  0.00           H  
HETATM   68  H29 UNL     1      -2.238   1.424  -0.817  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6   21
CONECT    6    7
CONECT    7    8    9    9
CONECT    9   10   21
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   49   50
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   20   51
CONECT   19   52   53   54
CONECT   20   55   56   57
CONECT   21   22
CONECT   22   23   58   59
CONECT   23   24   24   39
CONECT   24   25   60
CONECT   25   26   26   61
CONECT   26   27   38
CONECT   27   28   28   32
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   31   64
CONECT   31   32   32   65
CONECT   32   33
CONECT   33   34   37   37
CONECT   34   35   35
CONECT   35   36
CONECT   36   37   66
CONECT   38   39   39   67
CONECT   39   68
END

HMDB0248155
     RDKit          3D
Allisartan isoproxil
 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.2341    3.2110   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    3.6977   -3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    4.4861   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    3.7348   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.5678   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    2.2793   -1.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    1.2162   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.4312   -1.4500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.8341    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2983    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.5857    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -1.0714    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -2.1795    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -2.7371    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -1.9783    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597   -0.7907    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -2.5215    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.7845    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -2.3602    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280   -1.5067   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    1.6690    0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    1.6964    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    0.7693    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -0.1685    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.0556    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0954    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677   -2.0701    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -3.4291    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -4.3282    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066   -3.9380    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803   -2.5961    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -1.6511    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722   -0.2453    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    0.8084    1.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    1.8617    1.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7441    1.4932    1.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601    0.1931    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -0.1853   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    0.7272    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    3.5735   -4.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    2.0954   -3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    3.5140   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    4.3932   -4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    2.9005   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    5.4149   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    4.8570   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    3.4502   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    4.4336   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -1.9031    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -2.9299    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589   -0.7605    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531   -2.4583    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9527   -3.4050    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.7979    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718   -2.3236   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0263   -0.5614   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -1.2695   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    1.5545    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    2.7267    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -0.1536    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.7826    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -3.7189    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -5.3781    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6949   -4.6858    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2321   -2.2770    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5923    2.1277    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -0.1602   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    1.4242   -0.8174 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 26 38  1  0
 38 39  2  0
 21  5  1  0
 39 23  1  0
 32 27  1  0
 37 33  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 36 66  1  0
 38 67  1  0
 39 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ALS-3 compound	HMDB

Chemical Formula

C₂₇H₂₉ClN₆O₅

Average Molecular Weight

553.02

Monoisotopic Molecular Weight

552.1887958

IUPAC Name

{[(propan-2-yloxy)carbonyl]oxy}methyl 2-butyl-4-chloro-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate

Traditional Name

[(isopropoxycarbonyl)oxy]methyl 2-butyl-5-chloro-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}imidazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OCOC(=O)OC(C)C

InChI Identifier

InChI=1S/C27H29ClN6O5/c1-4-5-10-22-29-24(28)23(26(35)37-16-38-27(36)39-17(2)3)34(22)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,30,31,32,33)

InChI Key

XMHJQQAKXRUCHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenyltetrazole
1,2,4,5-tetrasubstituted imidazole
Imidazole-4-carbonyl group
Aryl chloride
Aryl halide
Carbonic acid diester
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tetrazole
Vinylogous halide
Carboxylic acid ester
Carbonic acid derivative
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organochloride
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.47	ALOGPS
logP	7.24	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.11 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.1 m³·mol⁻¹	ChemAxon
Polarizability	58.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.288	30932474
DeepCCS	[M-H]-	209.892	30932474
DeepCCS	[M-2H]-	242.776	30932474
DeepCCS	[M+Na]+	218.2	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allisartan isoproxil	CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OCOC(=O)OC(C)C	5082.6	Standard polar	33892256
Allisartan isoproxil	CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OCOC(=O)OC(C)C	3871.2	Standard non polar	33892256
Allisartan isoproxil	CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OCOC(=O)OC(C)C	4356.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Allisartan isoproxil,1TMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)OCOC(=O)OC(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	4243.1	Semi standard non polar	33892256
Allisartan isoproxil,1TMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)OCOC(=O)OC(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	3782.9	Standard non polar	33892256
Allisartan isoproxil,1TMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)OCOC(=O)OC(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5739.9	Standard polar	33892256
Allisartan isoproxil,1TBDMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)OCOC(=O)OC(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	4343.1	Semi standard non polar	33892256
Allisartan isoproxil,1TBDMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)OCOC(=O)OC(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	3981.4	Standard non polar	33892256
Allisartan isoproxil,1TBDMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)OCOC(=O)OC(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	5632.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allisartan isoproxil 10V, Positive-QTOF	splash10-0udi-2000190000-6db082d1a1a6681adb60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allisartan isoproxil 20V, Positive-QTOF	splash10-052o-6092310000-1b239901632b36e01634	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allisartan isoproxil 40V, Positive-QTOF	splash10-052f-3490300000-5c4ef7b475350987eb3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allisartan isoproxil 10V, Negative-QTOF	splash10-0gb9-0001920000-22189d4058ccf058866f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allisartan isoproxil 20V, Negative-QTOF	splash10-0f77-9331400000-b6d0ed641d9f3b9e9771	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allisartan isoproxil 40V, Negative-QTOF	splash10-0a4l-9120000000-3c2fd423feb711228013	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57583156

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24748496

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Allisartan isoproxil (HMDB0248155)

MOL for HMDB0248155 (Allisartan isoproxil)

3D MOL for HMDB0248155 (Allisartan isoproxil)

3D SDF for HMDB0248155 (Allisartan isoproxil)

3D-SDF for HMDB0248155 (Allisartan isoproxil)

PDB for HMDB0248155 (Allisartan isoproxil)

3D PDB for HMDB0248155 (Allisartan isoproxil)

SMILES for HMDB0248155 (Allisartan isoproxil)

INCHI for HMDB0248155 (Allisartan isoproxil)

Structure for HMDB0248155 (Allisartan isoproxil)

3D Structure for HMDB0248155 (Allisartan isoproxil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra