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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:15:12 UTC

Update Date

2021-09-26 22:59:17 UTC

HMDB ID

HMDB0248803

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Azilsartan medoxomil

Description

azilsartan medoxomil, also known as edarbi, 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 azilsartan medoxomil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azilsartan medoxomil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azilsartan medoxomil 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


  Mrv0541 05071314012D          

 42 47  0  0  0  0            999 V2000
   14.6735   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3464   -3.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3445   -4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544   -4.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1240   -3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314   -5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785   -4.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7246   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5296   -5.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0884   -4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7758   -6.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5808   -6.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8269   -7.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2169   -6.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631   -7.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2681   -7.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6519   -7.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9155   -6.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1435   -0.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 37  2  0  0  0  0
 39 42  2  0  0  0  0
M  END

HMDB0248803
     RDKit          3D
Azilsartan medoxomil
 66 71  0  0  0  0  0  0  0  0999 V2000
    0.0773   -5.0506   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -3.8423   -2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7458   -3.8038    2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -2.5513    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -1.7290    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.4717    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.1751   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6873    2.1715    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6255   -0.8243    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.0718    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -2.0766    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0929    0.9002   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    0.2698   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4686    4.1246    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6593   -0.4997    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.9751   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -0.1433   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 66  1  0
M  END


  Mrv0541 05071314012D          

 42 47  0  0  0  0            999 V2000
   14.6735   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3464   -3.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250   -3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445   -4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544   -4.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1240   -3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314   -5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785   -4.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7246   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5296   -5.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 14  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 33  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 37  2  0  0  0  0
 39 42  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248803

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)

> <INCHI_KEY>
QJFSABGVXDWMIW-UHFFFAOYSA-N

> <FORMULA>
C30H24N4O8

> <MOLECULAR_WEIGHT>
568.5336

> <EXACT_MASS>
568.159413764

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.72969691881576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 2-ethoxy-1-({4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
6.0344982279999995

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.210067351109982

> <JCHEM_PKA_STRONGEST_BASIC>
1.7461108232107339

> <JCHEM_POLAR_SURFACE_AREA>
139.57000000000002

> <JCHEM_REFRACTIVITY>
149.51829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azilsartan medoxomil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248803
     RDKit          3D
Azilsartan medoxomil
 66 71  0  0  0  0  0  0  0  0999 V2000
    0.0773   -5.0506   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -3.8423   -2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -2.7424   -2.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.8239   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -3.8732   -0.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -3.5749    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -4.3353    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -3.8038    2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -2.5513    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -1.7290    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.4717    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.1751   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    0.4771    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.7127    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    2.6104    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    2.4122   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    3.4427   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    3.6273   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    4.3371   -0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    3.8622    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    4.5735    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -2.2724    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -1.8418   -0.9248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -0.5461   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.1467   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    0.6766    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    1.3133    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.4292   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    2.0985    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    3.4829    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484    4.2156    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    3.5291    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    2.1715    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    1.4271    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -0.0057    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -0.8243    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.0718    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -2.0766    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -3.1082    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -0.7766    0.6047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.9002   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    0.2698   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -4.7073   -3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -5.6551   -4.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -5.7107   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -4.0913   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -3.5852   -3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.3506    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -4.3520    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -2.1094    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    1.5666    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    2.2095    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    4.0668    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2651    4.7375    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    5.5912    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.6577   -2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.1269   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    0.6025    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.7141    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.9878    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    5.3083    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    4.1246    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    1.6324    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   -0.4997    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.9751   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -0.1433   -2.8293 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 23 24  1  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  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 28 41  1  0
 41 42  2  0
 23  4  1  0
 42 25  1  0
 22  6  1  0
 34 29  1  0
 40 35  1  0
 20 15  2  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 14 51  1  0
 14 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 40 64  1  0
 41 65  1  0
 42 66  1  0
M  END

HEADER    PROTEIN                                 07-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAY-13         0                                  
HETATM    1  C   UNK     0      27.391  -8.215   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.780  -6.802   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.247  -6.945   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.910  -8.448   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      26.235  -9.233   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      24.498  -6.087   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.379 -10.766   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.893  -8.552   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      29.353 -10.022   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      30.855 -10.359   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.898  -9.226   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.315 -11.829   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.817 -12.166   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.277 -13.636   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.272 -12.962   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.731 -14.432   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.234 -14.769   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      34.817 -13.653   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      35.309 -12.194   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      34.073 -11.275   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      34.090  -9.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.433  -8.980   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.779 -11.734   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.017 -13.274   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.470 -13.783   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.449  -7.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.792  -6.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.757  -9.765   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.100  -9.009   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.117  -7.469   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.459  -6.714   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.476  -5.175   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.818  -4.419   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.784  -7.499   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.126  -6.744   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.143  -5.204   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.151  -4.390   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      38.007  -2.857   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      36.505  -2.520   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      35.720  -3.845   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      36.737  -5.000   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      35.735  -1.186   0.000  0.00  0.00           O+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    7                                                  
CONECT    6    3                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   20   14                                                  
CONECT   14   17   18   13                                                  
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   14                                                       
CONECT   18   14   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   26   28                                                  
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   30                                                       
CONECT   28   22   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   27   31                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   36                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   33                                                       
CONECT   37   32   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0248803
HETATM    1  C1  UNL     1       0.077  -5.051  -3.207  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.971  -3.842  -2.980  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.179  -2.742  -2.587  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.587  -2.824  -1.434  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.666  -3.873  -0.608  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.505  -3.575   0.387  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.875  -4.335   1.466  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.746  -3.804   2.375  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.216  -2.551   2.181  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.867  -1.729   1.085  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.564  -0.472   0.920  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.134  -0.175  -0.138  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.636   0.477   1.943  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.306   1.713   1.843  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.800   2.610   0.800  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.825   2.412  -0.020  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.654   3.443  -0.820  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.818   3.627  -1.742  1.00  0.00           O  
HETATM   19  O6  UNL     1      -3.565   4.337  -0.490  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.290   3.862   0.503  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.421   4.573   1.159  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.986  -2.272   0.184  1.00  0.00           C  
HETATM   23  N2  UNL     1      -1.407  -1.842  -0.925  1.00  0.00           N  
HETATM   24  C16 UNL     1      -1.435  -0.546  -1.534  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.181   0.147  -1.022  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.098   0.677   0.243  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.070   1.313   0.687  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.171   1.429  -0.128  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.409   2.098   0.311  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.354   3.483   0.456  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.448   4.216   0.845  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.618   3.529   1.090  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.687   2.172   0.952  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.568   1.427   0.555  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.626  -0.006   0.422  1.00  0.00           C  
HETATM   36  N3  UNL     1       3.625  -0.824   0.104  1.00  0.00           N  
HETATM   37  O7  UNL     1       4.061  -2.072   0.088  1.00  0.00           O  
HETATM   38  C28 UNL     1       5.347  -2.077   0.394  1.00  0.00           C  
HETATM   39  O8  UNL     1       6.061  -3.108   0.465  1.00  0.00           O  
HETATM   40  N4  UNL     1       5.703  -0.777   0.605  1.00  0.00           N  
HETATM   41  C29 UNL     1       2.093   0.900  -1.397  1.00  0.00           C  
HETATM   42  C30 UNL     1       0.936   0.270  -1.836  1.00  0.00           C  
HETATM   43  H1  UNL     1      -0.937  -4.707  -3.494  1.00  0.00           H  
HETATM   44  H2  UNL     1       0.517  -5.655  -4.043  1.00  0.00           H  
HETATM   45  H3  UNL     1       0.015  -5.711  -2.335  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.629  -4.091  -2.103  1.00  0.00           H  
HETATM   47  H5  UNL     1       1.541  -3.585  -3.880  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.500  -5.351   1.627  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.072  -4.352   3.246  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.911  -2.109   2.894  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.421   1.567   1.773  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.162   2.210   2.847  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.751   4.067   2.072  1.00  0.00           H  
HETATM   54  H12 UNL     1      -6.265   4.738   0.450  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.085   5.591   1.466  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.255  -0.658  -2.649  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.232   0.127  -1.371  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.951   0.602   0.912  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.082   1.714   1.696  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.421   3.988   0.256  1.00  0.00           H  
HETATM   61  H19 UNL     1       4.374   5.308   0.952  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.469   4.125   1.395  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.604   1.632   1.144  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.659  -0.500   0.859  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.955   0.975  -2.078  1.00  0.00           H  
HETATM   66  H24 UNL     1       0.853  -0.143  -2.829  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6
CONECT    6    7    7   22
CONECT    7    8   48
CONECT    8    9    9   49
CONECT    9   10   50
CONECT   10   11   22   22
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   51   52
CONECT   15   16   20   20
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21
CONECT   21   53   54   55
CONECT   22   23
CONECT   23   24
CONECT   24   25   56   57
CONECT   25   26   26   42
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   29   41
CONECT   29   30   30   34
CONECT   30   31   60
CONECT   31   32   32   61
CONECT   32   33   62
CONECT   33   34   34   63
CONECT   34   35
CONECT   35   36   36   40
CONECT   36   37
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   64
CONECT   41   42   42   65
CONECT   42   66
END

HMDB0248803
     RDKit          3D
Azilsartan medoxomil
 66 71  0  0  0  0  0  0  0  0999 V2000
    0.0773   -5.0506   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -3.8423   -2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -2.7424   -2.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.8239   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -3.8732   -0.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -3.5749    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -4.3353    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -3.8038    2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -2.5513    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -1.7290    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.4717    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.1751   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    0.4771    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.7127    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    2.6104    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    2.4122   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    3.4427   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    3.6273   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    4.3371   -0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    3.8622    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    4.5735    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -2.2724    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -1.8418   -0.9248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -0.5461   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.1467   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    0.6766    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    1.3133    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.4292   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    2.0985    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    3.4829    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484    4.2156    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    3.5291    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    2.1715    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    1.4271    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -0.0057    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -0.8243    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.0718    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -2.0766    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -3.1082    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -0.7766    0.6047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.9002   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    0.2698   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -4.7073   -3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -5.6551   -4.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -5.7107   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -4.0913   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -3.5852   -3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.3506    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -4.3520    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -2.1094    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    1.5666    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    2.2095    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    4.0668    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2651    4.7375    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    5.5912    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.6577   -2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.1269   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    0.6025    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.7141    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.9878    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    5.3083    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    4.1246    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    1.6324    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   -0.4997    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.9751   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -0.1433   -2.8293 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 23 24  1  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  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 28 41  1  0
 41 42  2  0
 23  4  1  0
 42 25  1  0
 22  6  1  0
 34 29  1  0
 40 35  1  0
 20 15  2  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 14 51  1  0
 14 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 40 64  1  0
 41 65  1  0
 42 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Azilsartan medoxomilo	ChEBI
Azilsartanum medoxomilum	ChEBI
Edarbi	ChEBI
TAK 491	MeSH
TAK-491	MeSH

Chemical Formula

C₃₀H₂₄N₄O₈

Average Molecular Weight

568.5336

Monoisotopic Molecular Weight

568.159413764

IUPAC Name

(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 2-ethoxy-1-({4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate

Traditional Name

azilsartan medoxomil

CAS Registry Number

Not Available

SMILES

CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1

InChI Identifier

InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)

InChI Key

QJFSABGVXDWMIW-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
Phenyl-1,2,4-oxadiazole
Benzimidazole
Alkyl aryl ether
Carbonic acid diester
N-substituted imidazole
1,2,4-oxadiazole
Azole
Heteroaromatic compound
Imidazole
Vinylogous amide
Oxadiazole
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:68845 )
carboxylic ester (CHEBI:68845 )
dioxolane (CHEBI:68845 )
cyclic carbonate ester (CHEBI:68845 )
benzimidazoles (CHEBI:68845 )
1,2,4-oxadiazole (CHEBI:68845 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.94	ALOGPS
logP	6.03	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	139.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	149.52 m³·mol⁻¹	ChemAxon
Polarizability	57.73 Å³	ChemAxon
Number of Rings	6	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]+	223.803	30932474
DeepCCS	[M-H]-	221.511	30932474
DeepCCS	[M-2H]-	254.751	30932474
DeepCCS	[M+Na]+	229.716	30932474
AllCCS	[M+H]+	232.6	32859911
AllCCS	[M+H-H2O]+	231.0	32859911
AllCCS	[M+NH4]+	234.0	32859911
AllCCS	[M+Na]+	234.4	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	214.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azilsartan medoxomil	CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1	5710.4	Standard polar	33892256
Azilsartan medoxomil	CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1	4503.6	Standard non polar	33892256
Azilsartan medoxomil	CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1	5005.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azilsartan medoxomil,1TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C)C=C1	4825.3	Semi standard non polar	33892256
Azilsartan medoxomil,1TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C)C=C1	4646.6	Standard non polar	33892256
Azilsartan medoxomil,1TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C)C=C1	6521.5	Standard polar	33892256
Azilsartan medoxomil,1TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C(C)(C)C)C=C1	4979.5	Semi standard non polar	33892256
Azilsartan medoxomil,1TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C(C)(C)C)C=C1	4786.7	Standard non polar	33892256
Azilsartan medoxomil,1TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C(C)(C)C)C=C1	6421.8	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 - Azilsartan medoxomil 10V, Positive-QTOF	splash10-0wmi-0200290000-dd7d3ecb1bbc0e066616	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 20V, Positive-QTOF	splash10-03di-1901660000-a06fd917af594a222ba1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 40V, Positive-QTOF	splash10-03xr-0519600000-ba42cf49a4852e899e17	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 10V, Negative-QTOF	splash10-0829-1000890000-ba2719f1cbbe2ad45256	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 20V, Negative-QTOF	splash10-08fr-0200910000-3a396b812de267381c63	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 40V, Negative-QTOF	splash10-0006-3209300000-a3ca8c482db2df432f5e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 10V, Positive-QTOF	splash10-014r-0000390000-0aaa59a3dbdc1bcbafe3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 20V, Positive-QTOF	splash10-000i-0021960000-f2ab467be2700ff9e086	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 40V, Positive-QTOF	splash10-0uxr-2494010000-474417c85a307440ab2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 10V, Negative-QTOF	splash10-02t9-2202790000-6fb88e3c2d7aa2532cdf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 20V, Negative-QTOF	splash10-0odi-2001970000-cb35e28d6191185d1cbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 40V, Negative-QTOF	splash10-0f6x-5022910000-fdb6bb186fe75548c2f9	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

9413866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Azilsartan

METLIN ID

Not Available

PubChem Compound

11238823

PDB ID

Not Available

ChEBI ID

68845

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 Azilsartan medoxomil (HMDB0248803)

MOL for HMDB0248803 (Azilsartan medoxomil)

3D MOL for HMDB0248803 (Azilsartan medoxomil)

3D SDF for HMDB0248803 (Azilsartan medoxomil)

3D-SDF for HMDB0248803 (Azilsartan medoxomil)

PDB for HMDB0248803 (Azilsartan medoxomil)

3D PDB for HMDB0248803 (Azilsartan medoxomil)

SMILES for HMDB0248803 (Azilsartan medoxomil)

INCHI for HMDB0248803 (Azilsartan medoxomil)

Structure for HMDB0248803 (Azilsartan medoxomil)

3D Structure for HMDB0248803 (Azilsartan medoxomil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra