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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:11 UTC

Update Date

2021-09-14 15:45:07 UTC

HMDB ID

HMDB0013843

Secondary Accession Numbers

HMDB13843

Metabolite Identification

Common Name

Candesartan N2-glucuronide

Description

Candesartan N2-glucuronide belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on Candesartan N2-glucuronide.

Structure

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

  Mrv0541 08291313482D          

 45 50  0  0  1  0            999 V2000
   12.8061   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5606   -1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0691   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023   -1.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1393   -4.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9811   -3.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3281   -7.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852   -3.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6715   -2.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -4.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575   -3.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -6.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -8.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2272   -1.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9814   -1.6453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1395   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   -2.1314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5603   -2.9517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2270   -3.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -4.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -5.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5706   -4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6997   -5.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780   -6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -5.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   -4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4435   -6.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1216   -4.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8652   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415   -5.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6362   -6.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -7.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -7.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -6.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -7.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -5.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -8.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656   -8.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
 16  2  1  6  0  0  0
 17  3  1  1  0  0  0
 19  4  1  6  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 38  1  0  0  0  0
  7 44  1  0  0  0  0
  8 43  1  0  0  0  0
  9 43  2  0  0  0  0
 10 11  1  0  0  0  0
 18 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 14 27  1  0  0  0  0
 14 30  1  0  0  0  0
 14 38  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 33  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 39  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0013843
     RDKit          3D
Candesartan N2-glucuronide
 73 78  0  0  0  0  0  0  0  0999 V2000
    6.2591   -1.7824    2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -1.2608    2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.2101    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.4256    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    0.3479    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.9320   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.8137   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    2.2607   -2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624    1.8439   -3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    0.9387   -2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.3809   -3.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.1190   -4.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.9651   -4.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    0.4700   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.3611   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -0.9839   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.1527   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.9734   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    1.6845   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    1.3130   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.0407    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    3.2373    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    3.9808    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    3.4552    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    2.2672    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.5541   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    0.2441   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.1900   -1.5485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.3883   -1.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.7173   -1.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.7097   -0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -0.8777    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766   -0.2816    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -1.0152    2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9426   -2.2008    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383   -2.9402    3.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -2.5048    2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9030   -1.4738    1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0007   -0.6176    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8929   -1.8156    0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3106   -3.0566   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.7787   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6391    0.4040   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.1817    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -0.5512    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -2.5040    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641   -2.2960    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -0.9340    2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.9771    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -0.2436    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    2.1616   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    2.9744   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    2.1606   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.5125   -4.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.9590   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.2091   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    1.3205   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    2.5955   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    3.6100    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    4.9277    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    4.0143    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.9671    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -2.0096    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -0.3694    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.4688    3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050   -2.4332    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7056   -0.8560    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839   -1.7002   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7365   -3.5219   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856   -0.9812   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    0.7171    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.2124    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.4432    0.5758 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
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 20 44  1  0
 44 45  2  0
 15  4  1  0
 45 17  1  0
 14  6  1  0
 26 21  1  0
 31 27  1  0
 42 32  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
 13 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 32 63  1  0
 34 64  1  1
 37 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  6
 41 69  1  0
 42 70  1  6
 43 71  1  0
 44 72  1  0
 45 73  1  0
M  END

  Mrv0541 08291313482D          

 45 50  0  0  1  0            999 V2000
   12.8061   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5606   -1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0691   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023   -1.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1393   -4.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9811   -3.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3281   -7.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852   -3.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6715   -2.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -4.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575   -3.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -6.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -8.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2272   -1.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9814   -1.6453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1395   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   -2.1314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5603   -2.9517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2270   -3.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -4.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -5.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5706   -4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6997   -5.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780   -6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -5.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   -4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4435   -6.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1216   -4.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8652   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415   -5.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6362   -6.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -7.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -7.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -6.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -7.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -5.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -8.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656   -8.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
 16  2  1  6  0  0  0
 17  3  1  1  0  0  0
 19  4  1  6  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 38  1  0  0  0  0
  7 44  1  0  0  0  0
  8 43  1  0  0  0  0
  9 43  2  0  0  0  0
 10 11  1  0  0  0  0
 18 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 14 27  1  0  0  0  0
 14 30  1  0  0  0  0
 14 38  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 33  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 39  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013843

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1

> <INCHI_KEY>
RGWIRVSYWBHDIC-XOEMIVIESA-N

> <FORMULA>
C30H28N6O9

> <MOLECULAR_WEIGHT>
616.5781

> <EXACT_MASS>
616.191776524

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
60.22542111397107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[4-(2-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1H-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-ethoxy-1H-1,3-benzodiazole-7-carboxylic acid

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.4285460114301283

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5937361983221403

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8611953668991545

> <JCHEM_PKA_STRONGEST_BASIC>
1.69821660912737

> <JCHEM_POLAR_SURFACE_AREA>
215.16999999999996

> <JCHEM_REFRACTIVITY>
177.66299999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(2-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-ethoxy-1,3-benzodiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013843
     RDKit          3D
Candesartan N2-glucuronide
 73 78  0  0  0  0  0  0  0  0999 V2000
    6.2591   -1.7824    2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -1.2608    2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.2101    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.4256    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    0.3479    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.9320   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.8137   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    2.2607   -2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624    1.8439   -3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    0.9387   -2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.3809   -3.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.1190   -4.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.9651   -4.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    0.4700   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.3611   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -0.9839   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.1527   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.9734   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    1.6845   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    1.3130   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.0407    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    3.2373    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    3.9808    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    3.4552    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    2.2672    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.5541   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    0.2441   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.1900   -1.5485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.3883   -1.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.7173   -1.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.7097   -0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -0.8777    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766   -0.2816    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -1.0152    2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9426   -2.2008    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383   -2.9402    3.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -2.5048    2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9030   -1.4738    1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0007   -0.6176    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8929   -1.8156    0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3106   -3.0566   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.7787   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6391    0.4040   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.1817    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -0.5512    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -2.5040    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641   -2.2960    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -0.9340    2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.9771    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -0.2436    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    2.1616   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    2.9744   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    2.1606   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.5125   -4.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.9590   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.2091   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    1.3205   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    2.5955   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    3.6100    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    4.9277    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    4.0143    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.9671    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -2.0096    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -0.3694    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.4688    3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050   -2.4332    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7056   -0.8560    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839   -1.7002   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7365   -3.5219   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856   -0.9812   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    0.7171    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.2124    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.4432    0.5758 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
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 20 44  1  0
 44 45  2  0
 15  4  1  0
 45 17  1  0
 14  6  1  0
 26 21  1  0
 31 27  1  0
 42 32  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
 13 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 32 63  1  0
 34 64  1  1
 37 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  6
 41 69  1  0
 42 70  1  6
 43 71  1  0
 44 72  1  0
 45 73  1  0
M  END

HEADER    PROTEIN                                 29-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-13         0                                  
HETATM    1  O   UNK     0      23.905  -6.134   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      21.580  -2.788   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.396  -1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.884  -3.355   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.393  -7.948   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.965  -5.793   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.412 -13.939   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.849 -10.090   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.517 -10.090   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      21.252  -5.851   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      19.920  -5.078   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      19.398  -7.515   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      18.774  -6.107   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      14.974 -12.700   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      14.974 -15.179   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      22.824  -3.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.232  -3.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.660  -5.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.476  -3.979   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.313  -5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.557  -6.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.930  -7.356   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.958  -8.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.480  -9.966   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.465  -8.185   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.973 -10.284   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.452 -11.237   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.508 -11.112   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.959 -10.919   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.517 -13.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.944  -9.138   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.495 -11.747   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.494  -9.331   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.015 -10.795   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.437  -9.455   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.988 -12.065   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.517 -14.710   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.872 -13.939   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.183 -12.400   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.183 -15.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.849 -13.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.849 -14.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.183 -10.859   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.182 -15.273   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.722 -15.273   0.000  0.00  0.00           C+0
CONECT    1   18   20                                                       
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   19                                                            
CONECT    5   21                                                            
CONECT    6   21                                                            
CONECT    7   38   44                                                       
CONECT    8   43                                                            
CONECT    9   43                                                            
CONECT   10   11   18   22                                                  
CONECT   11   10   13                                                       
CONECT   12   13   22                                                       
CONECT   13   11   12                                                       
CONECT   14   27   30   38                                                  
CONECT   15   37   38                                                       
CONECT   16    2   17   18                                                  
CONECT   17    3   16   19                                                  
CONECT   18    1   10   16                                                  
CONECT   19    4   17   20                                                  
CONECT   20    1   19   21                                                  
CONECT   21    5    6   20                                                  
CONECT   22   10   12   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   26   28                                                  
CONECT   25   23   33                                                       
CONECT   26   24   31   32                                                  
CONECT   27   14   29                                                       
CONECT   28   24   34                                                       
CONECT   29   27   35   36                                                  
CONECT   30   14   37   39                                                  
CONECT   31   26   35                                                       
CONECT   32   26   36                                                       
CONECT   33   25   34                                                       
CONECT   34   28   33                                                       
CONECT   35   29   31                                                       
CONECT   36   29   32                                                       
CONECT   37   15   30   40                                                  
CONECT   38    7   14   15                                                  
CONECT   39   30   41   43                                                  
CONECT   40   37   42                                                       
CONECT   41   39   42                                                       
CONECT   42   40   41                                                       
CONECT   43    8    9   39                                                  
CONECT   44    7   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0013843
HETATM    1  C1  UNL     1       6.259  -1.782   2.733  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.824  -1.261   2.670  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.387  -1.210   1.309  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.065  -0.426   0.384  1.00  0.00           C  
HETATM    5  N1  UNL     1       6.129   0.348   0.544  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.460   0.932  -0.629  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.451   1.814  -0.982  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.541   2.261  -2.275  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.662   1.844  -3.229  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.653   0.939  -2.854  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.841   0.381  -3.924  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.104   1.119  -4.602  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.901  -0.965  -4.194  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.521   0.470  -1.566  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.664  -0.361  -0.930  1.00  0.00           N  
HETATM   16  C11 UNL     1       3.470  -0.984  -1.416  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.249  -0.153  -1.020  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.879   0.973  -1.702  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.762   1.685  -1.318  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.022   1.313  -0.257  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.211   2.041   0.197  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.083   3.237   0.867  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.141   3.981   1.335  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.392   3.455   1.094  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.554   2.267   0.429  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.502   1.554  -0.020  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.558   0.244  -0.688  1.00  0.00           C  
HETATM   28  N3  UNL     1      -1.566  -0.190  -1.549  1.00  0.00           N  
HETATM   29  N4  UNL     1      -1.885  -1.388  -1.935  1.00  0.00           N  
HETATM   30  N5  UNL     1      -2.994  -1.717  -1.375  1.00  0.00           N  
HETATM   31  N6  UNL     1      -3.464  -0.710  -0.568  1.00  0.00           N  
HETATM   32  C23 UNL     1      -4.659  -0.878   0.183  1.00  0.00           C  
HETATM   33  O4  UNL     1      -4.777  -0.282   1.404  1.00  0.00           O  
HETATM   34  C24 UNL     1      -5.639  -1.015   2.187  1.00  0.00           C  
HETATM   35  C25 UNL     1      -4.943  -2.201   2.797  1.00  0.00           C  
HETATM   36  O5  UNL     1      -5.638  -2.940   3.535  1.00  0.00           O  
HETATM   37  O6  UNL     1      -3.625  -2.505   2.594  1.00  0.00           O  
HETATM   38  C26 UNL     1      -6.903  -1.474   1.582  1.00  0.00           C  
HETATM   39  O7  UNL     1      -8.001  -0.618   1.838  1.00  0.00           O  
HETATM   40  C27 UNL     1      -6.893  -1.816   0.128  1.00  0.00           C  
HETATM   41  O8  UNL     1      -6.311  -3.057  -0.131  1.00  0.00           O  
HETATM   42  C28 UNL     1      -5.957  -0.779  -0.534  1.00  0.00           C  
HETATM   43  O9  UNL     1      -6.639   0.404  -0.268  1.00  0.00           O  
HETATM   44  C29 UNL     1       0.348   0.182   0.430  1.00  0.00           C  
HETATM   45  C30 UNL     1       1.480  -0.551   0.051  1.00  0.00           C  
HETATM   46  H1  UNL     1       6.474  -2.504   1.939  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.364  -2.296   3.708  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.979  -0.934   2.755  1.00  0.00           H  
HETATM   49  H4  UNL     1       4.197  -1.977   3.225  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.840  -0.244   3.113  1.00  0.00           H  
HETATM   51  H6  UNL     1       8.163   2.162  -0.253  1.00  0.00           H  
HETATM   52  H7  UNL     1       8.334   2.974  -2.573  1.00  0.00           H  
HETATM   53  H8  UNL     1       6.684   2.161  -4.261  1.00  0.00           H  
HETATM   54  H9  UNL     1       5.732  -1.512  -4.297  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.388  -1.959  -0.848  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.341  -1.209  -2.438  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.447   1.321  -2.536  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.452   2.595  -1.860  1.00  0.00           H  
HETATM   59  H14 UNL     1      -0.056   3.610   1.031  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.015   4.928   1.866  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.268   4.014   1.450  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.570   1.967   0.257  1.00  0.00           H  
HETATM   63  H18 UNL     1      -4.603  -2.010   0.502  1.00  0.00           H  
HETATM   64  H19 UNL     1      -5.905  -0.369   3.067  1.00  0.00           H  
HETATM   65  H20 UNL     1      -2.903  -2.469   3.304  1.00  0.00           H  
HETATM   66  H21 UNL     1      -7.205  -2.433   2.113  1.00  0.00           H  
HETATM   67  H22 UNL     1      -8.706  -0.856   1.156  1.00  0.00           H  
HETATM   68  H23 UNL     1      -7.884  -1.700  -0.320  1.00  0.00           H  
HETATM   69  H24 UNL     1      -6.737  -3.522  -0.892  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.886  -0.981  -1.622  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.546   0.717   0.642  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.188  -0.212   1.284  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.781  -1.443   0.576  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4
CONECT    4    5    5   15
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   51
CONECT    8    9    9   52
CONECT    9   10   53
CONECT   10   11   14   14
CONECT   11   12   12   13
CONECT   13   54
CONECT   14   15
CONECT   15   16
CONECT   16   17   55   56
CONECT   17   18   18   45
CONECT   18   19   57
CONECT   19   20   20   58
CONECT   20   21   44
CONECT   21   22   22   26
CONECT   22   23   59
CONECT   23   24   24   60
CONECT   24   25   61
CONECT   25   26   26   62
CONECT   26   27
CONECT   27   28   28   31
CONECT   28   29
CONECT   29   30   30
CONECT   30   31
CONECT   31   32
CONECT   32   33   42   63
CONECT   33   34
CONECT   34   35   38   64
CONECT   35   36   36   37
CONECT   37   65
CONECT   38   39   40   66
CONECT   39   67
CONECT   40   41   42   68
CONECT   41   69
CONECT   42   43   70
CONECT   43   71
CONECT   44   45   45   72
CONECT   45   73
END

HMDB0013843
     RDKit          3D
Candesartan N2-glucuronide
 73 78  0  0  0  0  0  0  0  0999 V2000
    6.2591   -1.7824    2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -1.2608    2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.2101    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.4256    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    0.3479    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.9320   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.8137   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    2.2607   -2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624    1.8439   -3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    0.9387   -2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.3809   -3.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.1190   -4.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.9651   -4.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    0.4700   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.3611   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -0.9839   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.1527   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.9734   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    1.6845   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    1.3130   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.0407    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    3.2373    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    3.9808    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    3.4552    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    2.2672    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.5541   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    0.2441   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.1900   -1.5485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.3883   -1.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.7173   -1.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.7097   -0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -0.8777    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766   -0.2816    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -1.0152    2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9426   -2.2008    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383   -2.9402    3.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -2.5048    2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9030   -1.4738    1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0007   -0.6176    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8929   -1.8156    0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3106   -3.0566   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.7787   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6391    0.4040   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.1817    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -0.5512    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -2.5040    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641   -2.2960    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -0.9340    2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.9771    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -0.2436    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    2.1616   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    2.9744   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    2.1606   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.5125   -4.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.9590   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.2091   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    1.3205   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    2.5955   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    3.6100    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    4.9277    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    4.0143    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.9671    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -2.0096    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -0.3694    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.4688    3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050   -2.4332    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7056   -0.8560    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839   -1.7002   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7365   -3.5219   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856   -0.9812   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    0.7171    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.2124    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.4432    0.5758 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
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 20 44  1  0
 44 45  2  0
 15  4  1  0
 45 17  1  0
 14  6  1  0
 26 21  1  0
 31 27  1  0
 42 32  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
 13 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 32 63  1  0
 34 64  1  1
 37 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  6
 41 69  1  0
 42 70  1  6
 43 71  1  0
 44 72  1  0
 45 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[(2'-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1H-1,2,3,4-tetrazol-5-yl}-[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate	HMDB

Chemical Formula

C₃₀H₂₈N₆O₉

Average Molecular Weight

616.5781

Monoisotopic Molecular Weight

616.191776524

IUPAC Name

1-{[4-(2-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1H-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-ethoxy-1H-1,3-benzodiazole-7-carboxylic acid

Traditional Name

3-{[4-(2-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-ethoxy-1,3-benzodiazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1

InChI Key

RGWIRVSYWBHDIC-XOEMIVIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Monocyclic benzene moiety
Pyrazolinone
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Organic oxide
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0013843)
Kidney (HMDB: HMDB0013843)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013843)
Cytoplasm (HMDB: HMDB0013843)

Source

Endogenous

Endogenous (HMDB: HMDB0013843)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.096 g/L	ALOGPS
logP	1.92	ALOGPS
logP	2.43	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	177.66 m³·mol⁻¹	ChemAxon
Polarizability	60.23 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
DarkChem	[M+H]+	236.808	31661259
DarkChem	[M-H]-	235.796	31661259
DeepCCS	[M+H]+	220.775	30932474
DeepCCS	[M-H]-	218.926	30932474
DeepCCS	[M-2H]-	252.232	30932474
DeepCCS	[M+Na]+	226.476	30932474
AllCCS	[M+H]+	239.7	32859911
AllCCS	[M+H-H2O]+	238.6	32859911
AllCCS	[M+NH4]+	240.7	32859911
AllCCS	[M+Na]+	241.0	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	229.4	32859911
AllCCS	[M+HCOO]-	231.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Candesartan N2-glucuronide	CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	5766.2	Standard polar	33892256
Candesartan N2-glucuronide	CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4032.3	Standard non polar	33892256
Candesartan N2-glucuronide	CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	5491.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Candesartan N2-glucuronide,1TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	5192.8	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	5268.2	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	5240.9	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	5262.5	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	5227.1	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	5071.5	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #10	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	5128.8	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	5097.3	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	5079.5	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	5087.4	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	5168.2	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #6	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	5163.5	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #7	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	5155.6	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #8	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	5124.7	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TMS,isomer #9	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	5152.3	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	5054.9	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #10	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	5086.1	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	5020.5	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	5023.2	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	5042.0	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	5036.0	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #6	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	5030.1	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #7	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	5101.3	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #8	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	5098.8	Semi standard non polar	33892256
Candesartan N2-glucuronide,3TMS,isomer #9	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	5137.7	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	5395.3	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TBDMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	5432.8	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TBDMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	5417.0	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TBDMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	5442.0	Semi standard non polar	33892256
Candesartan N2-glucuronide,1TBDMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	5428.8	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	5434.7	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #10	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	5470.9	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	5424.8	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	5414.0	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	5432.1	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	5485.2	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #6	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	5465.3	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #7	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	5470.1	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #8	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	5454.7	Semi standard non polar	33892256
Candesartan N2-glucuronide,2TBDMS,isomer #9	CCOC1=NC2=CC=CC(C(=O)O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	5465.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan N2-glucuronide GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 10V, Positive-QTOF	splash10-0006-0002921000-e4c1109eec4d69801661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 20V, Positive-QTOF	splash10-03dl-0002900000-e0f9237fb5e07dde6561	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 40V, Positive-QTOF	splash10-0kbg-0139000000-fff859f8100d8c7fcc84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 10V, Negative-QTOF	splash10-000i-0013921000-dd101d99017a4683d78d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 20V, Negative-QTOF	splash10-0699-1222890000-5c3a0fb2f24988a095ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 40V, Negative-QTOF	splash10-0a4r-9360300000-b027bc416b50761d119d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 10V, Negative-QTOF	splash10-00b9-0000091000-2143e93904a98d52b152	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 20V, Negative-QTOF	splash10-004i-0000290000-3c04d9aa3bab92f4837c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 40V, Negative-QTOF	splash10-0a4i-1931431000-f400bfa2b29457e9f854	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 10V, Positive-QTOF	splash10-00r7-0000945000-c5198f3c37dd283a14cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 20V, Positive-QTOF	splash10-00dj-0301491000-7a9c6e0cc546103ff977	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan N2-glucuronide 40V, Positive-QTOF	splash10-01pd-0133910000-41113ce31ac6e9187990	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

35032773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46780161

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

Not Available

Showing metabocard for Candesartan N2-glucuronide (HMDB0013843)

MOL for HMDB0013843 (Candesartan N2-glucuronide)

3D MOL for HMDB0013843 (Candesartan N2-glucuronide)

3D SDF for HMDB0013843 (Candesartan N2-glucuronide)

3D-SDF for HMDB0013843 (Candesartan N2-glucuronide)

PDB for HMDB0013843 (Candesartan N2-glucuronide)

3D PDB for HMDB0013843 (Candesartan N2-glucuronide)

SMILES for HMDB0013843 (Candesartan N2-glucuronide)

INCHI for HMDB0013843 (Candesartan N2-glucuronide)

Structure for HMDB0013843 (Candesartan N2-glucuronide)

3D Structure for HMDB0013843 (Candesartan N2-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra