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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:59:03 UTC

Update Date

2021-09-26 23:11:15 UTC

HMDB ID

HMDB0255956

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Olmesartan medoxomil

Description

(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate, also known as benicar or olmetec, 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 (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate is a drug. Based on a literature review very few articles have been published on (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Olmesartan medoxomil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Olmesartan 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

  Mrv1572004021604282D          

 41 45  0  0  0  0            999 V2000
   -0.1014    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    0.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    0.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1641    3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6224    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9  6  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14 16  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 19  2  0  0  0  0
 18  2  1  0  0  0  0
 19 23  1  0  0  0  0
 20  3  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 27  2  0  0  0  0
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 27 31  1  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 30  5  1  0  0  0  0
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 33 16  1  0  0  0  0
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 38 30  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  2  0  0  0  0
 41 38  1  0  0  0  0
  4  5  2  0  0  0  0
 23 26  1  0  0  0  0
 11 14  1  0  0  0  0
 39 34  2  0  0  0  0
  7 10  2  0  0  0  0
M  END

HMDB0255956
     RDKit          3D
Olmesartan medoxomil
 71 75  0  0  0  0  0  0  0  0999 V2000
   -0.7255   -6.4546    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -5.0850    1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -4.3343    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -2.9824    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -2.7409   -0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -1.4475   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -0.7881   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -1.9037   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -0.3750   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    0.2556   -1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -0.8729    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.5305    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    1.0353    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5965    2.8159    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8632    4.9428    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    5.8210    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -1.8066    0.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.6554    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -1.2303    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0342    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.4839    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.1737    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    0.3238   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -0.3518    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    0.1249   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670    1.2679   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    1.9474   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.4731   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    2.2362   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    2.0072   -0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    2.9436   -1.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    3.8074   -2.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.3921   -1.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.3527   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.8663    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -6.3508    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0469   -7.0979    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3573   -5.1878    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -4.9326   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6521    2.9429    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    6.3570    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    6.5889    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    5.2210    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.6600    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.0031    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.5429    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    1.4187    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -1.2624    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5465   -0.4143   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    1.6284   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    2.8499   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    3.8803   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -1.9003   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.7782   -0.0560 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  1  0
  7  8  1  0
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 23  4  1  0
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 21 16  2  0
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  1 42  1  0
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  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
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  9 54  1  0
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 15 56  1  0
 15 57  1  0
 22 58  1  0
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 27 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  END

  Mrv1572004021604282D          

 41 45  0  0  0  0            999 V2000
   -0.1014    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    0.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    0.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4778    1.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9551    0.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7673   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    1.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0284   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9  6  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14 16  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 19  2  0  0  0  0
 18  2  1  0  0  0  0
 19 23  1  0  0  0  0
 20  3  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 27  2  0  0  0  0
 24 11  2  0  0  0  0
 25 13  2  0  0  0  0
 26 32  2  0  0  0  0
 27 31  1  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 30  5  1  0  0  0  0
 31 28  2  0  0  0  0
 32 28  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 19  1  0  0  0  0
 36 18  1  0  0  0  0
 37 18  1  0  0  0  0
 38 30  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  2  0  0  0  0
 41 38  1  0  0  0  0
  4  5  2  0  0  0  0
 23 26  1  0  0  0  0
 11 14  1  0  0  0  0
 39 34  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255956

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(=O)OCC1=C(C)OC(=O)O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)

> <INCHI_KEY>
UQGKUQLKSCSZGY-UHFFFAOYSA-N

> <FORMULA>
C29H30N6O6

> <MOLECULAR_WEIGHT>
558.595

> <EXACT_MASS>
558.22268271

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30440423617439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.45833558883777

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.716032097352553

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.269276492191968

> <JCHEM_PKA_STRONGEST_BASIC>
3.8889803770494997

> <JCHEM_POLAR_SURFACE_AREA>
154.34

> <JCHEM_REFRACTIVITY>
163.45839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255956
     RDKit          3D
Olmesartan medoxomil
 71 75  0  0  0  0  0  0  0  0999 V2000
   -0.7255   -6.4546    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -5.0850    1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -4.3343    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -2.9824    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -2.7409   -0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -1.4475   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -0.7881   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -1.9037   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -0.3750   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    0.2556   -1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -0.8729    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.5305    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    1.0353    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    1.4398    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    2.8159    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    3.5805    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    3.2073   -0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    4.2140   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    4.1985   -2.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    5.2867   -0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    4.9428    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    5.8210    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -1.8066    0.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.6554    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -1.2303    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0342    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.4839    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.1737    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    0.3238   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -0.3518    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    0.1249   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670    1.2679   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    1.9474   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.4731   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    2.2362   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    2.0072   -0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    2.9436   -1.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    3.8074   -2.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.3921   -1.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.3527   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.8663    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -6.3508    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -6.9001    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -7.0979    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -4.4797    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -5.1878    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -4.9326   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -4.3450    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.6250   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.0779   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -2.8161   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    0.6476   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -0.4800    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -1.0307   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    0.1856   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    3.1994    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    2.9429    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    6.3570    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    6.5889    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    5.2210    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.6600    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.0031    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.5429    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    1.4187    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -1.2624    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5465   -0.4143   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    1.6284   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    2.8499   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    3.8803   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -1.9003   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.7782   -0.0560 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  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 11 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  2  0
 38 39  1  0
 28 40  1  0
 40 41  2  0
 23  4  1  0
 41 25  1  0
 21 16  2  0
 34 29  1  0
 39 35  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 15 56  1  0
 15 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 27 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  END

HEADER    PROTEIN                                 02-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-16         0                                  
HETATM    1  C   UNK     0      -0.189   2.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.270   3.606   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.055   1.253   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.812   3.606   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.326   2.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.924  -1.181   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.167   1.226   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.355   2.145   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.653  -0.343   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       8.790   1.226   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -7.789   2.046   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.572   1.172   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.487   1.388   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.356   3.444   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       9.222  -0.397   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.815   3.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.924  -2.587   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.064   4.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.545  -3.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.082  -0.261   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.759   2.145   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.057   1.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.166  -2.614   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.250   1.569   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.487  -0.126   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.786  -3.426   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.166  -1.046   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.434  -1.046   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.398   3.597   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.651   1.361   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.786  -0.234   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.434  -2.614   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.841   4.607   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.250  -3.372   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.545  -4.913   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.839   5.698   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.306   5.698   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.895   2.145   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.250  -4.913   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.924  -5.698   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.895   3.606   0.000  0.00  0.00           C+0
CONECT    1    2    3   13                                                  
CONECT    2    1    4   18                                                  
CONECT    3    1    5   20                                                  
CONECT    4    2    5                                                       
CONECT    5    3   30    4                                                  
CONECT    6   17    9   15                                                  
CONECT    7    9   10                                                       
CONECT    8   22   12   16                                                  
CONECT    9    7    6                                                       
CONECT   10   15    7                                                       
CONECT   11   12   24   14                                                  
CONECT   12   11    8                                                       
CONECT   13    1   21   25                                                  
CONECT   14   16   11                                                       
CONECT   15   10    6                                                       
CONECT   16   14    8   33                                                  
CONECT   17    6   19   34                                                  
CONECT   18    2   29   36   37                                             
CONECT   19   17   23   35                                                  
CONECT   20    3   28                                                       
CONECT   21   13   22                                                       
CONECT   22    8   21                                                       
CONECT   23   19   27   26                                                  
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   32   23                                                       
CONECT   27   23   31                                                       
CONECT   28   20   31   32                                                  
CONECT   29   18                                                            
CONECT   30    5   38                                                       
CONECT   31   27   28                                                       
CONECT   32   26   28                                                       
CONECT   33   16                                                            
CONECT   34   17   39                                                       
CONECT   35   19   40                                                       
CONECT   36   18                                                            
CONECT   37   18                                                            
CONECT   38   30   41                                                       
CONECT   39   40   34                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0255956
HETATM    1  C1  UNL     1      -0.725  -6.455   1.823  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.305  -5.085   1.654  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.583  -4.334   0.510  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.177  -2.982   0.365  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.236  -2.741  -0.422  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.598  -1.448  -0.354  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.741  -0.788  -1.060  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.389  -1.904  -1.911  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.795  -0.375  -0.057  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.348   0.256  -1.861  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.685  -0.873   0.539  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.715   0.530   0.890  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.917   1.035   1.721  1.00  0.00           O  
HETATM   14  O3  UNL     1      -2.623   1.440   0.338  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.596   2.816   0.726  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.640   3.580   0.003  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.526   3.207  -0.885  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.268   4.214  -1.275  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.210   4.199  -2.117  1.00  0.00           O  
HETATM   20  O6  UNL     1      -4.857   5.287  -0.623  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.863   4.943   0.168  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.095   5.821   1.086  1.00  0.00           C  
HETATM   23  N2  UNL     1      -0.827  -1.807   0.970  1.00  0.00           N  
HETATM   24  C16 UNL     1       0.257  -1.655   1.893  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.532  -1.230   1.327  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.088  -0.034   1.789  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.268   0.484   1.328  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.978  -0.174   0.358  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.235   0.324  -0.168  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.414  -0.352   0.090  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.628   0.125  -0.402  1.00  0.00           C  
HETATM   32  C24 UNL     1       7.667   1.268  -1.145  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.519   1.947  -1.410  1.00  0.00           C  
HETATM   34  C26 UNL     1       5.298   1.473  -0.920  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.110   2.236  -1.247  1.00  0.00           C  
HETATM   36  N3  UNL     1       2.824   2.007  -0.942  1.00  0.00           N  
HETATM   37  N4  UNL     1       2.048   2.944  -1.436  1.00  0.00           N  
HETATM   38  N5  UNL     1       2.819   3.807  -2.078  1.00  0.00           N  
HETATM   39  N6  UNL     1       4.062   3.392  -1.971  1.00  0.00           N  
HETATM   40  C28 UNL     1       3.473  -1.353  -0.128  1.00  0.00           C  
HETATM   41  C29 UNL     1       2.266  -1.866   0.356  1.00  0.00           C  
HETATM   42  H1  UNL     1       0.389  -6.351   1.861  1.00  0.00           H  
HETATM   43  H2  UNL     1      -1.135  -6.900   2.735  1.00  0.00           H  
HETATM   44  H3  UNL     1      -1.047  -7.098   0.972  1.00  0.00           H  
HETATM   45  H4  UNL     1      -1.328  -4.480   2.561  1.00  0.00           H  
HETATM   46  H5  UNL     1      -2.357  -5.188   1.296  1.00  0.00           H  
HETATM   47  H6  UNL     1      -0.795  -4.933  -0.403  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.473  -4.345   0.793  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.434  -1.625  -2.170  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.820  -2.078  -2.830  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.367  -2.816  -1.300  1.00  0.00           H  
HETATM   52  H11 UNL     1      -5.184   0.648  -0.225  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.437  -0.480   0.999  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.698  -1.031  -0.103  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.775   0.186  -2.742  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.614   3.199   0.372  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.652   2.943   1.808  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.337   6.357   0.445  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.757   6.589   1.531  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.541   5.221   1.817  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.460  -2.660   2.386  1.00  0.00           H  
HETATM   62  H21 UNL     1      -0.001  -1.003   2.759  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.592   0.543   2.565  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.674   1.419   1.709  1.00  0.00           H  
HETATM   65  H24 UNL     1       6.385  -1.262   0.682  1.00  0.00           H  
HETATM   66  H25 UNL     1       8.546  -0.414  -0.193  1.00  0.00           H  
HETATM   67  H26 UNL     1       8.612   1.628  -1.521  1.00  0.00           H  
HETATM   68  H27 UNL     1       6.589   2.850  -2.003  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.869   3.880  -2.380  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.010  -1.900  -0.897  1.00  0.00           H  
HETATM   71  H30 UNL     1       1.912  -2.778  -0.056  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5    5   23
CONECT    5    6
CONECT    6    7   11   11
CONECT    7    8    9   10
CONECT    8   49   50   51
CONECT    9   52   53   54
CONECT   10   55
CONECT   11   12   23
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   56   57
CONECT   16   17   21   21
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   58   59   60
CONECT   23   24
CONECT   24   25   61   62
CONECT   25   26   26   41
CONECT   26   27   63
CONECT   27   28   28   64
CONECT   28   29   40
CONECT   29   30   30   34
CONECT   30   31   65
CONECT   31   32   32   66
CONECT   32   33   67
CONECT   33   34   34   68
CONECT   34   35
CONECT   35   36   36   39
CONECT   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   39   69
CONECT   40   41   41   70
CONECT   41   71
END

HMDB0255956
     RDKit          3D
Olmesartan medoxomil
 71 75  0  0  0  0  0  0  0  0999 V2000
   -0.7255   -6.4546    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -5.0850    1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -4.3343    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -2.9824    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -2.7409   -0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -1.4475   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -0.7881   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -1.9037   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -0.3750   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    0.2556   -1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -0.8729    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.5305    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    1.0353    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    1.4398    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    2.8159    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    3.5805    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    3.2073   -0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    4.2140   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    4.1985   -2.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    5.2867   -0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    4.9428    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    5.8210    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -1.8066    0.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.6554    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -1.2303    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0342    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.4839    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.1737    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    0.3238   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -0.3518    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    0.1249   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6670    1.2679   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    1.9474   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.4731   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    2.2362   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    2.0072   -0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    2.9436   -1.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    3.8074   -2.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.3921   -1.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.3527   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.8663    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -6.3508    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -6.9001    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -7.0979    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -4.4797    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -5.1878    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -4.9326   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -4.3450    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.6250   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.0779   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -2.8161   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    0.6476   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372   -0.4800    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -1.0307   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    0.1856   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    3.1994    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    2.9429    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    6.3570    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    6.5889    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    5.2210    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.6600    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.0031    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.5429    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    1.4187    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -1.2624    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5465   -0.4143   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    1.6284   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    2.8499   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    3.8803   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -1.9003   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.7782   -0.0560 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  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 11 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  2  0
 38 39  1  0
 28 40  1  0
 40 41  2  0
 23  4  1  0
 41 25  1  0
 21 16  2  0
 34 29  1  0
 39 35  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 15 56  1  0
 15 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 27 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benicar	Kegg
Olmetec	Kegg
(5-Methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid	Generator
Olmesartan medoxomil tablets	KEGG
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid	Generator
866, CS	MeSH
Benicar HCT	MeSH
Votum	MeSH
Medoxomil, olmesartan	MeSH
5-Methyl-2-oxo-1,3-dioxolen-4-yl)methoxy-4-(1-hydroxy-1-methylethyl)-2-propyl-1-(4-(2-(tetrazol-5-yl)phenyl)phenyl)methylimidazol-5-carboxylate - T287346	MeSH
HCT, Benicar	MeSH
Olmesartan medoxomil	MeSH

Chemical Formula

C₂₉H₃₀N₆O₆

Average Molecular Weight

558.595

Monoisotopic Molecular Weight

558.22268271

IUPAC Name

(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate

Traditional Name

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}imidazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(=O)OCC1=C(C)OC(=O)O1)C(C)(C)O

InChI Identifier

InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)

InChI Key

UQGKUQLKSCSZGY-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
Carbonic acid diester
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tetrazole
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic alcohol
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	3.97	ALOGPS
logP	4.46	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	3.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.34 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.46 m³·mol⁻¹	ChemAxon
Polarizability	57.3 Å³	ChemAxon
Number of Rings	5	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]+	225.015	30932474
DeepCCS	[M-H]-	223.073	30932474
DeepCCS	[M-2H]-	256.315	30932474
DeepCCS	[M+Na]+	230.756	30932474
AllCCS	[M+H]+	231.8	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	233.2	32859911
AllCCS	[M+Na]+	233.6	32859911
AllCCS	[M-H]-	225.6	32859911
AllCCS	[M+Na-2H]-	227.0	32859911
AllCCS	[M+HCOO]-	228.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olmesartan medoxomil	CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(=O)OCC1=C(C)OC(=O)O1)C(C)(C)O	4778.0	Standard polar	33892256
Olmesartan medoxomil	CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(=O)OCC1=C(C)OC(=O)O1)C(C)(C)O	4233.3	Standard non polar	33892256
Olmesartan medoxomil	CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(=O)OCC1=C(C)OC(=O)O1)C(C)(C)O	4539.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Olmesartan medoxomil,2TMS,isomer #1	CCCC1=NC(C(C)(C)O[Si](C)(C)C)=C(C(=O)OCC2=C(C)OC(=O)O2)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1	4531.5	Semi standard non polar	33892256
Olmesartan medoxomil,2TMS,isomer #1	CCCC1=NC(C(C)(C)O[Si](C)(C)C)=C(C(=O)OCC2=C(C)OC(=O)O2)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1	4175.7	Standard non polar	33892256
Olmesartan medoxomil,2TMS,isomer #1	CCCC1=NC(C(C)(C)O[Si](C)(C)C)=C(C(=O)OCC2=C(C)OC(=O)O2)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1	5705.5	Standard polar	33892256
Olmesartan medoxomil,2TBDMS,isomer #1	CCCC1=NC(C(C)(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OCC2=C(C)OC(=O)O2)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1	4815.0	Semi standard non polar	33892256
Olmesartan medoxomil,2TBDMS,isomer #1	CCCC1=NC(C(C)(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OCC2=C(C)OC(=O)O2)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1	4545.3	Standard non polar	33892256
Olmesartan medoxomil,2TBDMS,isomer #1	CCCC1=NC(C(C)(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OCC2=C(C)OC(=O)O2)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1	5629.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Olmesartan medoxomil GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olmesartan medoxomil GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olmesartan medoxomil GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olmesartan medoxomil GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Olmesartan medoxomil , positive-QTOF	splash10-0a6u-2791760000-8010738ae4d8cbba78d5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olmesartan medoxomil 10V, Positive-QTOF	splash10-0btc-0410390000-5d3926ff96b4d424002c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olmesartan medoxomil 20V, Positive-QTOF	splash10-03di-0930340000-45da93322e72591a0656	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olmesartan medoxomil 40V, Positive-QTOF	splash10-01w0-4490100000-7c2de3c9a7ec9f876cf7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olmesartan medoxomil 10V, Negative-QTOF	splash10-056s-0102930000-c7becd56e095997f0813	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olmesartan medoxomil 20V, Negative-QTOF	splash10-0m0b-0425910000-e98d2e5b31db74ae8262	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olmesartan medoxomil 40V, Negative-QTOF	splash10-08fr-2793600000-4c7fe35a1cd8a1f964cb	2016-08-03	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

DBSALT001815

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 ]

Enzymes

Enzyme Details

1. Carboxymethylenebutenolidase homolog

General function:: Involved in hydrolase activity
Specific function:: Cysteine hydrolase. Can convert the prodrug olmesartan medoxomil into its pharmacologically active metabolite olmerstatan, an angiotensin receptor blocker, in liver and intestine. May also activate beta-lactam antibiotics faropenem medoxomil and lenampicillin.
Gene Name:: CMBL
Uniprot ID:: Q96DG6
Molecular weight:: Not Available

Showing metabocard for Olmesartan medoxomil (HMDB0255956)

MOL for HMDB0255956 (Olmesartan medoxomil)

3D MOL for HMDB0255956 (Olmesartan medoxomil)

3D SDF for HMDB0255956 (Olmesartan medoxomil)

3D-SDF for HMDB0255956 (Olmesartan medoxomil)

PDB for HMDB0255956 (Olmesartan medoxomil)

3D PDB for HMDB0255956 (Olmesartan medoxomil)

SMILES for HMDB0255956 (Olmesartan medoxomil)

INCHI for HMDB0255956 (Olmesartan medoxomil)

Structure for HMDB0255956 (Olmesartan medoxomil)

3D Structure for HMDB0255956 (Olmesartan medoxomil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes