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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:05:50 UTC

Update Date

2021-09-26 23:00:33 UTC

HMDB ID

HMDB0249581

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Candesartan cilexetil

Description

1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate, also known as atacand, 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 very few articles have been published on 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Candesartan cilexetil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Candesartan cilexetil 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


  Mrv1572004221603012D          

 45 50  0  0  0  0            999 V2000
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    1.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    2.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 21  2  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 10  1  0  0  0  0
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 25 12  2  0  0  0  0
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 26 13  2  0  0  0  0
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 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  2  0  0  0  0
 35 30  2  0  0  0  0
 36 30  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 20  1  0  0  0  0
 39 29  1  0  0  0  0
 39 32  1  0  0  0  0
 40 31  2  0  0  0  0
 41 33  2  0  0  0  0
 42  3  1  0  0  0  0
 42 32  1  0  0  0  0
 43 21  1  0  0  0  0
 43 31  1  0  0  0  0
 44 21  1  0  0  0  0
 44 33  1  0  0  0  0
 45 24  1  0  0  0  0
 45 33  1  0  0  0  0
M  END

HMDB0249581
     RDKit          3D
Candesartan cilexetil
 79 84  0  0  0  0  0  0  0  0999 V2000
   -4.5912    4.4676   -3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    3.5858   -4.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    2.6483   -3.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    3.0619   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    4.3332   -2.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.4082   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    5.4866   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    5.2284    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.9619    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    2.8566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.5530    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.3783    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.5230   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -0.7223   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.8916   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.8811   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -1.0782   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.1206    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.2306   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -1.4267    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134   -0.3410    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458   -0.8678    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -1.8846    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   -3.0596    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -2.7561    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    3.1043   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    2.2546   -1.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    0.8472   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    0.3140   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.1222   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.3597   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -0.6794    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -1.1856    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571   -0.3947    2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -0.8319    3.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -2.1291    3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -2.9688    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -2.4724    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998   -3.3805    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -3.1025   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -4.1763   -1.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -5.1164   -0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -4.6547    0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -0.4976    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.0122    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    4.6704   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    3.9512   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    5.4619   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4971    3.0631   -4.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    6.4753   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    6.0905    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    3.7331    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.7887    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.8027   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3993   -1.4385    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5110    0.5734    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8009   -0.0484    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7387   -1.4344    2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830   -2.2755    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -3.1425    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745   -3.9820    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -2.6309   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -3.5543   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.6061   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    0.2101   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    0.3644   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866   -0.4807   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300    0.6349    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177   -0.1544    4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3225   -2.4970    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -3.9800    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -6.1062   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.7470    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.0931    0.7963 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
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 17 18  2  0
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 21 22  1  0
 22 23  1  0
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 10 26  2  0
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 28 29  1  0
 29 30  2  0
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 32 33  1  0
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 32 44  1  0
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 25 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 14 54  1  0
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 28 69  1  0
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 30 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 42 77  1  0
 44 78  1  0
 45 79  1  0
M  END


  Mrv1572004221603012D          

 45 50  0  0  0  0            999 V2000
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    1.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    2.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 21  2  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 25 23  1  0  0  0  0
 26 13  2  0  0  0  0
 26 25  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  2  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  2  0  0  0  0
 35 30  2  0  0  0  0
 36 30  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 20  1  0  0  0  0
 39 29  1  0  0  0  0
 39 32  1  0  0  0  0
 40 31  2  0  0  0  0
 41 33  2  0  0  0  0
 42  3  1  0  0  0  0
 42 32  1  0  0  0  0
 43 21  1  0  0  0  0
 43 31  1  0  0  0  0
 44 21  1  0  0  0  0
 44 33  1  0  0  0  0
 45 24  1  0  0  0  0
 45 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249581

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)

> <INCHI_KEY>
GHOSNRCGJFBJIB-UHFFFAOYSA-N

> <FORMULA>
C33H34N6O6

> <MOLECULAR_WEIGHT>
610.671

> <EXACT_MASS>
610.253982839

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.11402668638135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
8.165408403333336

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.299700962839461

> <JCHEM_PKA_STRONGEST_BASIC>
1.723351973960419

> <JCHEM_POLAR_SURFACE_AREA>
143.33999999999997

> <JCHEM_REFRACTIVITY>
177.42

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-benzodiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249581
     RDKit          3D
Candesartan cilexetil
 79 84  0  0  0  0  0  0  0  0999 V2000
   -4.5912    4.4676   -3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    3.5858   -4.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    2.6483   -3.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    3.0619   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    4.3332   -2.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.4082   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    5.4866   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    5.2284    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.9619    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    2.8566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.5530    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.3783    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.5230   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8134   -0.3410    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458   -0.8678    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -1.8846    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4750   -2.7561    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    3.1043   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    2.2546   -1.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    0.8472   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    0.3140   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.1222   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.3597   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -0.6794    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -1.1856    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571   -0.3947    2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -0.8319    3.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9372   -2.9688    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -2.4724    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998   -3.3805    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -3.1025   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8688   -5.1164   -0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -4.6547    0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -0.4976    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.0122    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    4.6704   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    3.9512   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    5.4619   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4971    3.0631   -4.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    6.4753   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    6.0905    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    3.7331    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.7887    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.8027   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -1.7107   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -1.9318   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -1.4385    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5110    0.5734    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339   -0.0244   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009   -0.0484    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412   -1.3282   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -1.4344    2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830   -2.2755    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -3.1425    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745   -3.9820    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -2.6309   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -3.5543   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.6061   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    0.2101   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    0.3644   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866   -0.4807   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300    0.6349    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177   -0.1544    4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3225   -2.4970    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -3.9800    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -6.1062   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.7470    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.0931    0.7963 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
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  9 10  1  0
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 25 20  1  0
  1 46  1  0
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  7 51  1  0
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 36 75  1  0
 37 76  1  0
 42 77  1  0
 44 78  1  0
 45 79  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925  15.933   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591  15.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259  15.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.358   8.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.388   7.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591  13.623   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.852   8.299   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.912   6.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.887   4.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.839   7.658   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.393   5.049   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.869   6.514   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.376   6.834   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.406   5.690   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.930   4.225   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -5.835   2.979   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -3.466   3.749   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -4.930   1.733   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -3.466   2.209   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       3.590   6.693   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.258  11.313   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.591   9.003   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   21                                                            
CONECT    3    1   42                                                       
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9   14   15                                                       
CONECT   10    5   24                                                       
CONECT   11    6   24                                                       
CONECT   12    7   25                                                       
CONECT   13    8   26                                                       
CONECT   14    9   27                                                       
CONECT   15    9   28                                                       
CONECT   16   18   22                                                       
CONECT   17   19   22                                                       
CONECT   18   16   23                                                       
CONECT   19   17   23                                                       
CONECT   20   22   39                                                       
CONECT   21    2   43   44                                                  
CONECT   22   16   17   20                                                  
CONECT   23   18   19   25                                                  
CONECT   24   10   11   45                                                  
CONECT   25   12   23   26                                                  
CONECT   26   13   25   30                                                  
CONECT   27   14   29   31                                                  
CONECT   28   15   29   34                                                  
CONECT   29   27   28   39                                                  
CONECT   30   26   35   36                                                  
CONECT   31   27   40   43                                                  
CONECT   32   34   39   42                                                  
CONECT   33   41   44   45                                                  
CONECT   34   28   32                                                       
CONECT   35   30   37                                                       
CONECT   36   30   38                                                       
CONECT   37   35   38                                                       
CONECT   38   36   37                                                       
CONECT   39   20   29   32                                                  
CONECT   40   31                                                            
CONECT   41   33                                                            
CONECT   42    3   32                                                       
CONECT   43   21   31                                                       
CONECT   44   21   33                                                       
CONECT   45   24   33                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0249581
HETATM    1  C1  UNL     1      -4.591   4.468  -3.215  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.800   3.586  -4.172  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.017   2.648  -3.469  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.029   3.062  -2.555  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.786   4.333  -2.309  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.799   4.408  -1.403  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.191   5.487  -0.792  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.790   5.228   0.131  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.164   3.962   0.444  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.537   2.857  -0.189  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.096   1.553   0.124  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.291   1.378   1.391  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.448   0.523  -0.654  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.998  -0.722  -0.288  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.110  -1.892  -0.675  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.310  -0.881  -0.803  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.429  -1.078  -0.007  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.273  -1.121   1.227  1.00  0.00           O  
HETATM   19  O6  UNL     1       5.708  -1.231  -0.508  1.00  0.00           O  
HETATM   20  C13 UNL     1       6.793  -1.427   0.338  1.00  0.00           C  
HETATM   21  C14 UNL     1       7.813  -0.341   0.294  1.00  0.00           C  
HETATM   22  C15 UNL     1       9.146  -0.868   0.741  1.00  0.00           C  
HETATM   23  C16 UNL     1       9.057  -1.885   1.863  1.00  0.00           C  
HETATM   24  C17 UNL     1       8.187  -3.060   1.456  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.475  -2.756   0.147  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.436   3.104  -1.099  1.00  0.00           C  
HETATM   27  N2  UNL     1      -1.206   2.255  -1.815  1.00  0.00           N  
HETATM   28  C20 UNL     1      -1.324   0.847  -1.860  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.385   0.314  -0.919  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.698   0.122  -1.336  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.684  -0.360  -0.506  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.400  -0.679   0.808  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.462  -1.186   1.641  1.00  0.00           C  
HETATM   34  C26 UNL     1      -6.057  -0.395   2.581  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.085  -0.832   3.396  1.00  0.00           C  
HETATM   36  C28 UNL     1      -7.510  -2.129   3.232  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.937  -2.969   2.292  1.00  0.00           C  
HETATM   38  C30 UNL     1      -5.900  -2.472   1.496  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.300  -3.381   0.511  1.00  0.00           C  
HETATM   40  N3  UNL     1      -4.294  -3.102  -0.333  1.00  0.00           N  
HETATM   41  N4  UNL     1      -4.045  -4.176  -1.050  1.00  0.00           N  
HETATM   42  N5  UNL     1      -4.869  -5.116  -0.677  1.00  0.00           N  
HETATM   43  N6  UNL     1      -5.636  -4.655   0.267  1.00  0.00           N  
HETATM   44  C32 UNL     1      -3.114  -0.498   1.236  1.00  0.00           C  
HETATM   45  C33 UNL     1      -2.129  -0.012   0.392  1.00  0.00           C  
HETATM   46  H1  UNL     1      -5.580   4.670  -3.670  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.743   3.951  -2.264  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.090   5.462  -3.088  1.00  0.00           H  
HETATM   49  H4  UNL     1      -3.110   4.217  -4.772  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.497   3.063  -4.824  1.00  0.00           H  
HETATM   51  H6  UNL     1      -0.520   6.475  -1.075  1.00  0.00           H  
HETATM   52  H7  UNL     1       1.265   6.091   0.609  1.00  0.00           H  
HETATM   53  H8  UNL     1       1.941   3.733   1.171  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.117  -0.789   0.822  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.525  -2.803  -0.249  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.125  -1.711  -0.204  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.925  -1.932  -1.763  1.00  0.00           H  
HETATM   58  H13 UNL     1       6.399  -1.438   1.398  1.00  0.00           H  
HETATM   59  H14 UNL     1       7.511   0.573   0.850  1.00  0.00           H  
HETATM   60  H15 UNL     1       7.934  -0.024  -0.782  1.00  0.00           H  
HETATM   61  H16 UNL     1       9.801  -0.048   1.131  1.00  0.00           H  
HETATM   62  H17 UNL     1       9.741  -1.328  -0.085  1.00  0.00           H  
HETATM   63  H18 UNL     1       8.739  -1.434   2.826  1.00  0.00           H  
HETATM   64  H19 UNL     1      10.083  -2.275   2.008  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.396  -3.143   2.224  1.00  0.00           H  
HETATM   66  H21 UNL     1       8.775  -3.982   1.422  1.00  0.00           H  
HETATM   67  H22 UNL     1       8.267  -2.631  -0.618  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.800  -3.554  -0.156  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.814   0.606  -2.886  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.466   0.210  -1.905  1.00  0.00           H  
HETATM   71  H26 UNL     1      -3.931   0.364  -2.373  1.00  0.00           H  
HETATM   72  H27 UNL     1      -5.687  -0.481  -0.903  1.00  0.00           H  
HETATM   73  H28 UNL     1      -5.730   0.635   2.721  1.00  0.00           H  
HETATM   74  H29 UNL     1      -7.518  -0.154   4.126  1.00  0.00           H  
HETATM   75  H30 UNL     1      -8.322  -2.497   3.862  1.00  0.00           H  
HETATM   76  H31 UNL     1      -7.276  -3.980   2.171  1.00  0.00           H  
HETATM   77  H32 UNL     1      -4.961  -6.106  -1.028  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.887  -0.747   2.262  1.00  0.00           H  
HETATM   79  H34 UNL     1      -1.156   0.093   0.796  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4
CONECT    4    5    5   27
CONECT    5    6
CONECT    6    7    7   26
CONECT    7    8   51
CONECT    8    9    9   52
CONECT    9   10   53
CONECT   10   11   26   26
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   16   54
CONECT   15   55   56   57
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   25   58
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   67   68
CONECT   26   27
CONECT   27   28
CONECT   28   29   69   70
CONECT   29   30   30   45
CONECT   30   31   71
CONECT   31   32   32   72
CONECT   32   33   44
CONECT   33   34   34   38
CONECT   34   35   73
CONECT   35   36   36   74
CONECT   36   37   75
CONECT   37   38   38   76
CONECT   38   39
CONECT   39   40   43   43
CONECT   40   41   41
CONECT   41   42
CONECT   42   43   77
CONECT   44   45   45   78
CONECT   45   79
END

HMDB0249581
     RDKit          3D
Candesartan cilexetil
 79 84  0  0  0  0  0  0  0  0999 V2000
   -4.5912    4.4676   -3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    3.5858   -4.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    2.6483   -3.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    3.0619   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    4.3332   -2.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.4082   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    5.4866   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    5.2284    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.9619    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    2.8566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.5530    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    1.3783    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.5230   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -0.7223   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.8916   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.8811   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -1.0782   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.1206    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.2306   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -1.4267    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134   -0.3410    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458   -0.8678    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -1.8846    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   -3.0596    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -2.7561    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    3.1043   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    2.2546   -1.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    0.8472   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    0.3140   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.1222   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.3597   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -0.6794    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -1.1856    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571   -0.3947    2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -0.8319    3.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -2.1291    3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -2.9688    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -2.4724    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998   -3.3805    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -3.1025   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -4.1763   -1.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -5.1164   -0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -4.6547    0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -0.4976    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.0122    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    4.6704   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    3.9512   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    5.4619   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    4.2174   -4.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    3.0631   -4.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    6.4753   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    6.0905    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    3.7331    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.7887    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.8027   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -1.7107   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -1.9318   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -1.4385    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5110    0.5734    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339   -0.0244   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009   -0.0484    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412   -1.3282   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -1.4344    2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830   -2.2755    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -3.1425    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745   -3.9820    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -2.6309   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -3.5543   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.6061   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    0.2101   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    0.3644   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866   -0.4807   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300    0.6349    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177   -0.1544    4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3225   -2.4970    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -3.9800    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -6.1062   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.7470    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.0931    0.7963 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
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 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  2  0
 26 27  1  0
 27 28  1  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
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 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 32 44  1  0
 44 45  2  0
 27  4  1  0
 45 29  1  0
 26  6  1  0
 38 33  1  0
 43 39  2  0
 25 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
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 22 62  1  0
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 28 70  1  0
 30 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 42 77  1  0
 44 78  1  0
 45 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Atacand	Kegg
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid	Generator
1-Cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid	Generator
Kenzen	MeSH
Parapres	MeSH
Amias	MeSH
1-(Cyclohexylocarbonyloxy)ethyl-2-ethoxy-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)-1H-benzimidazole-7-carboxylate	MeSH
Blopress	MeSH
TCV 116	MeSH
TCV-116	MeSH
Candesartan cilexetil	MeSH

Chemical Formula

C₃₃H₃₄N₆O₆

Average Molecular Weight

610.671

Monoisotopic Molecular Weight

610.253982839

IUPAC Name

1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate

Traditional Name

1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-benzodiazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

InChI Identifier

InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)

InChI Key

GHOSNRCGJFBJIB-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
Benzimidazole
Alkyl aryl ether
Carbonic acid diester
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Vinylogous amide
Tetrazole
Carboxylic acid ester
Carbonic acid derivative
Acetal
Carboxylic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

biphenyls (CHEBI:3348 )

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	5.81	ALOGPS
logP	8.17	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	143.34 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.42 m³·mol⁻¹	ChemAxon
Polarizability	65.11 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]+	231.554	30932474
DeepCCS	[M-H]-	229.159	30932474
DeepCCS	[M-2H]-	262.276	30932474
DeepCCS	[M+Na]+	237.467	30932474
AllCCS	[M+H]+	243.1	32859911
AllCCS	[M+H-H2O]+	242.0	32859911
AllCCS	[M+NH4]+	244.1	32859911
AllCCS	[M+Na]+	244.4	32859911
AllCCS	[M-H]-	226.0	32859911
AllCCS	[M+Na-2H]-	228.0	32859911
AllCCS	[M+HCOO]-	230.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Candesartan cilexetil	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	5596.6	Standard polar	33892256
Candesartan cilexetil	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	4478.6	Standard non polar	33892256
Candesartan cilexetil	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	5006.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Candesartan cilexetil,1TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	4936.8	Semi standard non polar	33892256
Candesartan cilexetil,1TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	4297.5	Standard non polar	33892256
Candesartan cilexetil,1TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	6631.5	Standard polar	33892256
Candesartan cilexetil,1TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	5019.2	Semi standard non polar	33892256
Candesartan cilexetil,1TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	4453.7	Standard non polar	33892256
Candesartan cilexetil,1TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC(C)OC(=O)OC3CCCCC3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	6565.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 10V, Positive-QTOF	splash10-00ed-3610901000-cfe87b96a35a5c26f3c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 20V, Positive-QTOF	splash10-006t-6924620000-621f5704d98f0be817e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 40V, Positive-QTOF	splash10-000i-9261200000-6b99a7138733c8b5962f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 10V, Negative-QTOF	splash10-066r-2603903000-c8d42f24c9dac6d01676	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 20V, Negative-QTOF	splash10-004j-4901210000-17c454d474941c53f9bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 40V, Negative-QTOF	splash10-01ot-5921000000-b383ba0a7de2401e65e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 10V, Positive-QTOF	splash10-00xr-1000911000-0ed90c65d09138ebb9cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 20V, Positive-QTOF	splash10-00yr-4132931000-3b613eff13e1097f61aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 40V, Positive-QTOF	splash10-001i-9041210000-94578d2040a0f9fc0f51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 10V, Negative-QTOF	splash10-0a4i-0201519000-d0ac62542d19c839645b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 20V, Negative-QTOF	splash10-052k-9102602000-219b657d4746cdd49e5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan cilexetil 40V, Negative-QTOF	splash10-054k-4092011000-badc2ac8068da5d1a094	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

2444

KEGG Compound ID

C07709

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 ]

Showing metabocard for Candesartan cilexetil (HMDB0249581)

MOL for HMDB0249581 (Candesartan cilexetil)

3D MOL for HMDB0249581 (Candesartan cilexetil)

3D SDF for HMDB0249581 (Candesartan cilexetil)

3D-SDF for HMDB0249581 (Candesartan cilexetil)

PDB for HMDB0249581 (Candesartan cilexetil)

3D PDB for HMDB0249581 (Candesartan cilexetil)

SMILES for HMDB0249581 (Candesartan cilexetil)

INCHI for HMDB0249581 (Candesartan cilexetil)

Structure for HMDB0249581 (Candesartan cilexetil)

3D Structure for HMDB0249581 (Candesartan cilexetil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra