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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:11:05 UTC

Update Date

2019-07-23 07:15:31 UTC

HMDB ID

HMDB0060986

Secondary Accession Numbers

HMDB60986

Metabolite Identification

Common Name

Zafirlukast metabolite M5

Description

Zafirlukast metabolite M5 is a metabolite of zafirlukast. Zafirlukast is an oral leukotriene receptor antagonist (LTRA) for the maintenance treatment of asthma, often used in conjunction with an inhaled steroid and/or long-acting bronchodilator. It is available as a tablet and is usually dosed twice daily. Another leukotriene receptor antagonist is montelukast (Singulair), taken once daily. Zileuton (Zyflo), also used in the treatment of asthma via its inhibition of 5-lipoxygenase, is taken four times per day. (Wikipedia)

Structure

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


  Mrv0541 09061307292D          

 42 46  0  0  0  0            999 V2000
   12.5724    1.7033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    0.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023    2.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -2.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7651    1.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5088    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3796    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9307    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7380    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6743    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4433    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9942    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -3.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 28  1  0  0  0  0
  4 36  1  0  0  0  0
  5 33  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 41  2  0  0  0  0
 27 42  1  0  0  0  0
M  END

HMDB0060986
     RDKit          3D
Zafirlukast metabolite M5
 75 79  0  0  0  0  0  0  0  0999 V2000
   -1.7381    1.7244   -3.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    1.1519   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    0.7827   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    0.9879   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    0.6407   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    0.7874   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    1.7868   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288   -0.2209   -1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -0.3851   -1.3754 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.6612    0.9210   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3640   -1.3957   -2.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851   -0.8965    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3466   -2.2531    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9740   -2.7908    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2866   -1.9962    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9396   -0.6692    2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3001   -0.1303    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0258    1.3228    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.0785    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.1303    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.2190   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.0428   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.1252    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.4436    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    3.1581    0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    4.5887    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    5.2826   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    2.3200    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.5029    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.4429    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    0.1506    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -0.9540    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -0.9032    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    0.0970    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999   -2.1312    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063   -2.1301   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -2.9476    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389   -3.2153    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713   -3.1728   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449   -2.7815   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.0103    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.0326    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.9648   -4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    0.9816   -4.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    2.6167   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    1.4320   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -1.0537   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1182   -2.8914   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2184   -3.8460    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7869   -2.4136    3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1870   -0.0324    3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907    1.5890    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907    1.7876    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9176    1.8736    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.1940    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.5663    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.8215    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.5242   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    2.8799    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    4.9185    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    4.9144    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    6.1549   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    3.5252    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.6691    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.9064    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -1.0766    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320   -3.9137    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7320   -2.3972    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801   -2.4419    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956   -4.2415    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245   -4.1580   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4334   -2.4297   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775   -3.7210   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -2.0600   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.0090   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 31 41  1  0
 41 42  2  0
 21  3  1  0
 42 23  1  0
 17 12  1  0
 42 28  1  0
 40 36  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  8 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 36 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
M  END


  Mrv0541 09061307292D          

 42 46  0  0  0  0            999 V2000
   12.5724    1.7033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    0.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023    2.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -2.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7651    1.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5088    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3796    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9307    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7380    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6743    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4433    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9942    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -3.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 28  1  0  0  0  0
  4 36  1  0  0  0  0
  5 33  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 41  2  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060986

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC2=CN(CO)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)

> <INCHI_KEY>
HZAQOSFFIGVMDH-UHFFFAOYSA-N

> <FORMULA>
C31H33N3O7S

> <MOLECULAR_WEIGHT>
591.675

> <EXACT_MASS>
591.203921115

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.012120348219526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopentyl N-[1-(hydroxymethyl)-3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1H-indol-5-yl]carbamate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.823743839333335

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.891408195268099

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.28529651972477

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0823015275578225

> <JCHEM_POLAR_SURFACE_AREA>
135.96

> <JCHEM_REFRACTIVITY>
159.67869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentyl N-[1-(hydroxymethyl)-3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)indol-5-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060986
     RDKit          3D
Zafirlukast metabolite M5
 75 79  0  0  0  0  0  0  0  0999 V2000
   -1.7381    1.7244   -3.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    1.1519   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    0.7827   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    0.9879   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    0.6407   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    0.7874   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    1.7868   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288   -0.2209   -1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -0.3851   -1.3754 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.6612    0.9210   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3640   -1.3957   -2.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851   -0.8965    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3466   -2.2531    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9740   -2.7908    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2866   -1.9962    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9396   -0.6692    2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3001   -0.1303    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0258    1.3228    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.0785    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.1303    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.2190   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.0428   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.1252    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.4436    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    3.1581    0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    4.5887    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    5.2826   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    2.3200    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.5029    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.4429    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    0.1506    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -0.9540    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -0.9032    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    0.0970    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999   -2.1312    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063   -2.1301   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -2.9476    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389   -3.2153    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713   -3.1728   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449   -2.7815   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.0103    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.0326    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.9648   -4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    0.9816   -4.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    2.6167   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    1.4320   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -1.0537   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1182   -2.8914   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2184   -3.8460    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7869   -2.4136    3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1870   -0.0324    3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907    1.5890    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907    1.7876    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9176    1.8736    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.1940    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.5663    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.8215    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.5242   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    2.8799    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    4.9185    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    4.9144    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    6.1549   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    3.5252    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.6691    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.9064    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -1.0766    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320   -3.9137    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7320   -2.3972    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801   -2.4419    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956   -4.2415    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245   -4.1580   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4334   -2.4297   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775   -3.7210   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -2.0600   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.0090   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 31 41  1  0
 41 42  2  0
 21  3  1  0
 42 23  1  0
 17 12  1  0
 42 28  1  0
 40 36  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  8 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 36 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
M  END

HEADER    PROTEIN                                 06-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-13         0                                  
HETATM    1  S   UNK     0      23.468   3.179   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       6.851  -1.035   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.185  -3.345   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.412   3.055   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.512   0.252   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.786   1.673   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      23.151   4.686   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.977  -3.815   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.519  -1.035   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      21.962   2.862   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.517  -1.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.111  -1.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.356  -3.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080  -2.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850  -3.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.185  -1.805   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.520  -1.805   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.977  -1.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.520  -3.345   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.852  -1.805   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.455   0.128   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.186  -1.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.876  -2.575   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.186  -4.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.852  -3.345   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.962   0.445   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.455  -5.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.441   1.909   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.991  -0.701   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.948   2.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.976   1.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.498  -0.383   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.483   1.398   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.975   3.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.004   2.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.891   4.519   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.454   4.961   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.511   2.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.525   0.887   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.961   5.278   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.989   4.132   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.427  -6.425   0.000  0.00  0.00           O+0
CONECT    1    6    7   10   34                                             
CONECT    2   11   16                                                       
CONECT    3   16                                                            
CONECT    4   28   36                                                       
CONECT    5   33                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8   19   23   27                                                  
CONECT    9   16   20                                                       
CONECT   10    1   33                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   15                                                       
CONECT   15   13   14                                                       
CONECT   16    2    3    9                                                  
CONECT   17   18   19   22                                                  
CONECT   18   17   21   23                                                  
CONECT   19    8   17   24                                                  
CONECT   20    9   22   25                                                  
CONECT   21   18   26                                                       
CONECT   22   17   20                                                       
CONECT   23    8   18                                                       
CONECT   24   19   25                                                       
CONECT   25   20   24                                                       
CONECT   26   21   28   29                                                  
CONECT   27    8   42                                                       
CONECT   28    4   26   30                                                  
CONECT   29   26   32                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   29   31                                                       
CONECT   33    5   10   31                                                  
CONECT   34    1   35   37                                                  
CONECT   35   34   38   39                                                  
CONECT   36    4                                                            
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   35                                                            
CONECT   40   37   41                                                       
CONECT   41   38   40                                                       
CONECT   42   27                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0060986
HETATM    1  C1  UNL     1      -1.738   1.724  -3.634  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.148   1.152  -2.487  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.980   0.783  -1.409  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.364   0.988  -1.485  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.191   0.641  -0.457  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.676   0.787  -0.525  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.169   1.787  -0.020  1.00  0.00           O  
HETATM    8  N1  UNL     1      -6.429  -0.221  -1.154  1.00  0.00           N  
HETATM    9  S1  UNL     1      -8.097  -0.385  -1.375  1.00  0.00           S  
HETATM   10  O3  UNL     1      -8.661   0.921  -1.949  1.00  0.00           O  
HETATM   11  O4  UNL     1      -8.364  -1.396  -2.481  1.00  0.00           O  
HETATM   12  C6  UNL     1      -8.985  -0.896   0.030  1.00  0.00           C  
HETATM   13  C7  UNL     1      -9.347  -2.253   0.115  1.00  0.00           C  
HETATM   14  C8  UNL     1      -9.974  -2.791   1.202  1.00  0.00           C  
HETATM   15  C9  UNL     1     -10.287  -1.996   2.292  1.00  0.00           C  
HETATM   16  C10 UNL     1      -9.940  -0.669   2.220  1.00  0.00           C  
HETATM   17  C11 UNL     1      -9.300  -0.130   1.107  1.00  0.00           C  
HETATM   18  C12 UNL     1      -9.026   1.323   1.132  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.625   0.079   0.675  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.281  -0.130   0.771  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.426   0.219  -0.279  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.011  -0.043  -0.209  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.854   1.125   0.037  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.474   2.444   0.170  1.00  0.00           C  
HETATM   25  N2  UNL     1       1.620   3.158   0.391  1.00  0.00           N  
HETATM   26  C19 UNL     1       1.637   4.589   0.589  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.841   5.283  -0.591  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.675   2.320   0.394  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.039   2.503   0.560  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.930   1.443   0.507  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.521   0.151   0.289  1.00  0.00           C  
HETATM   32  N3  UNL     1       5.376  -0.954   0.196  1.00  0.00           N  
HETATM   33  C24 UNL     1       6.778  -0.903   0.143  1.00  0.00           C  
HETATM   34  O6  UNL     1       7.510   0.097   0.169  1.00  0.00           O  
HETATM   35  O7  UNL     1       7.500  -2.131   0.036  1.00  0.00           O  
HETATM   36  C25 UNL     1       8.906  -2.130  -0.038  1.00  0.00           C  
HETATM   37  C26 UNL     1       9.559  -2.948   1.021  1.00  0.00           C  
HETATM   38  C27 UNL     1      10.939  -3.215   0.458  1.00  0.00           C  
HETATM   39  C28 UNL     1      10.771  -3.173  -1.055  1.00  0.00           C  
HETATM   40  C29 UNL     1       9.345  -2.782  -1.331  1.00  0.00           C  
HETATM   41  C30 UNL     1       3.133  -0.010   0.126  1.00  0.00           C  
HETATM   42  C31 UNL     1       2.250   1.033   0.177  1.00  0.00           C  
HETATM   43  H1  UNL     1      -0.967   1.965  -4.379  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.410   0.982  -4.068  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.320   2.617  -3.306  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.782   1.432  -2.382  1.00  0.00           H  
HETATM   47  H5  UNL     1      -5.831  -1.054  -1.584  1.00  0.00           H  
HETATM   48  H6  UNL     1      -9.118  -2.891  -0.717  1.00  0.00           H  
HETATM   49  H7  UNL     1     -10.218  -3.846   1.195  1.00  0.00           H  
HETATM   50  H8  UNL     1     -10.787  -2.414   3.166  1.00  0.00           H  
HETATM   51  H9  UNL     1     -10.187  -0.032   3.084  1.00  0.00           H  
HETATM   52  H10 UNL     1      -8.191   1.589   1.823  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.891   1.788   0.145  1.00  0.00           H  
HETATM   54  H12 UNL     1      -9.918   1.874   1.573  1.00  0.00           H  
HETATM   55  H13 UNL     1      -4.287  -0.194   1.484  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.785  -0.566   1.629  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.281  -0.821   0.573  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.390  -0.524  -1.160  1.00  0.00           H  
HETATM   59  H17 UNL     1      -0.514   2.880   0.122  1.00  0.00           H  
HETATM   60  H18 UNL     1       0.614   4.918   0.951  1.00  0.00           H  
HETATM   61  H19 UNL     1       2.347   4.914   1.339  1.00  0.00           H  
HETATM   62  H20 UNL     1       1.362   6.155  -0.552  1.00  0.00           H  
HETATM   63  H21 UNL     1       4.384   3.525   0.734  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.980   1.669   0.647  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.926  -1.906   0.167  1.00  0.00           H  
HETATM   66  H24 UNL     1       9.270  -1.077   0.003  1.00  0.00           H  
HETATM   67  H25 UNL     1       9.032  -3.914   1.163  1.00  0.00           H  
HETATM   68  H26 UNL     1       9.732  -2.397   1.983  1.00  0.00           H  
HETATM   69  H27 UNL     1      11.680  -2.442   0.740  1.00  0.00           H  
HETATM   70  H28 UNL     1      11.296  -4.242   0.749  1.00  0.00           H  
HETATM   71  H29 UNL     1      11.024  -4.158  -1.522  1.00  0.00           H  
HETATM   72  H30 UNL     1      11.433  -2.430  -1.536  1.00  0.00           H  
HETATM   73  H31 UNL     1       8.778  -3.721  -1.515  1.00  0.00           H  
HETATM   74  H32 UNL     1       9.247  -2.060  -2.183  1.00  0.00           H  
HETATM   75  H33 UNL     1       2.769  -1.009  -0.042  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   46
CONECT    5    6   19   19
CONECT    6    7    7    8
CONECT    8    9   47
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   17
CONECT   13   14   48
CONECT   14   15   15   49
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18
CONECT   18   52   53   54
CONECT   19   20   55
CONECT   20   21   21   56
CONECT   21   22
CONECT   22   23   57   58
CONECT   23   24   24   42
CONECT   24   25   59
CONECT   25   26   28
CONECT   26   27   60   61
CONECT   27   62
CONECT   28   29   29   42
CONECT   29   30   63
CONECT   30   31   31   64
CONECT   31   32   41
CONECT   32   33   65
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   40   66
CONECT   37   38   67   68
CONECT   38   39   69   70
CONECT   39   40   71   72
CONECT   40   73   74
CONECT   41   42   42   75
END

HMDB0060986
     RDKit          3D
Zafirlukast metabolite M5
 75 79  0  0  0  0  0  0  0  0999 V2000
   -1.7381    1.7244   -3.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    1.1519   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    0.7827   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    0.9879   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    0.6407   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    0.7874   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    1.7868   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288   -0.2209   -1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -0.3851   -1.3754 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.6612    0.9210   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3640   -1.3957   -2.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851   -0.8965    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3466   -2.2531    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9740   -2.7908    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2866   -1.9962    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9396   -0.6692    2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3001   -0.1303    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0258    1.3228    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.0785    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.1303    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.2190   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.0428   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.1252    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.4436    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    3.1581    0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    4.5887    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    5.2826   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    2.3200    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.5029    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.4429    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    0.1506    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -0.9540    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -0.9032    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    0.0970    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999   -2.1312    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063   -2.1301   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -2.9476    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389   -3.2153    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713   -3.1728   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449   -2.7815   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.0103    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.0326    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.9648   -4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    0.9816   -4.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    2.6167   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    1.4320   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -1.0537   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1182   -2.8914   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2184   -3.8460    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7869   -2.4136    3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1870   -0.0324    3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907    1.5890    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907    1.7876    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9176    1.8736    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.1940    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.5663    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.8215    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.5242   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    2.8799    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    4.9185    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    4.9144    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    6.1549   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    3.5252    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.6691    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.9064    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -1.0766    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320   -3.9137    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7320   -2.3972    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801   -2.4419    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956   -4.2415    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245   -4.1580   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4334   -2.4297   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775   -3.7210   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -2.0600   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.0090   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 31 41  1  0
 41 42  2  0
 21  3  1  0
 42 23  1  0
 17 12  1  0
 42 28  1  0
 40 36  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  8 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 36 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₃N₃O₇S

Average Molecular Weight

591.675

Monoisotopic Molecular Weight

591.203921115

IUPAC Name

cyclopentyl N-[1-(hydroxymethyl)-3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1H-indol-5-yl]carbamate

Traditional Name

cyclopentyl N-[1-(hydroxymethyl)-3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)indol-5-yl]carbamate

CAS Registry Number

Not Available

SMILES

COC1=C(CC2=CN(CO)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C

InChI Identifier

InChI=1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)

InChI Key

HZAQOSFFIGVMDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

3-alkylindole
N-alkylindole
Benzenesulfonamide
Indole or derivatives
Indole
Benzenesulfonyl group
Benzoic acid or derivatives
Benzoyl
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
Alkyl aryl ether
Toluene
Substituted pyrrole
Heteroaromatic compound
Aminosulfonyl compound
Carbamic acid ester
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrrole
Carbonic acid derivative
Alkanolamine
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060986)
Liver (HMDB: HMDB0060986)

Cellular substructure

Cytoplasm (HMDB: HMDB0060986)
Membrane (HMDB: HMDB0060986)

Biofluid or Excreta

Non-excretory biofluid

Blood (HMDB: HMDB0060986)

Excreta

Urine (HMDB: HMDB0060986)

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
Water Solubility	0.0018 g/L	ALOGPS
logP	4.06	ALOGPS
logP	5.82	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	135.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.68 m³·mol⁻¹	ChemAxon
Polarizability	63.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	237.403	31661259
DarkChem	[M-H]-	231.356	31661259
DeepCCS	[M+H]+	230.156	30932474
DeepCCS	[M-H]-	228.035	30932474
DeepCCS	[M-2H]-	261.276	30932474
DeepCCS	[M+Na]+	236.069	30932474
AllCCS	[M+H]+	236.6	32859911
AllCCS	[M+H-H2O]+	235.3	32859911
AllCCS	[M+NH4]+	237.8	32859911
AllCCS	[M+Na]+	238.1	32859911
AllCCS	[M-H]-	227.0	32859911
AllCCS	[M+Na-2H]-	229.2	32859911
AllCCS	[M+HCOO]-	231.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zafirlukast metabolite M5	COC1=C(CC2=CN(CO)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C	6853.9	Standard polar	33892256
Zafirlukast metabolite M5	COC1=C(CC2=CN(CO)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C	4449.5	Standard non polar	33892256
Zafirlukast metabolite M5	COC1=C(CC2=CN(CO)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C	5336.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zafirlukast metabolite M5,1TMS,isomer #1	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12	5177.8	Semi standard non polar	33892256
Zafirlukast metabolite M5,1TMS,isomer #2	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	4957.2	Semi standard non polar	33892256
Zafirlukast metabolite M5,1TMS,isomer #3	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(NC(=O)OC3CCCC3)C=C12	5063.2	Semi standard non polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12	4904.0	Semi standard non polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12	4593.7	Standard non polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12	6269.4	Standard polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #2	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	4839.7	Semi standard non polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #2	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	4582.8	Standard non polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #2	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	6077.3	Standard polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #3	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	4729.2	Semi standard non polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #3	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	4572.4	Standard non polar	33892256
Zafirlukast metabolite M5,2TMS,isomer #3	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	6196.0	Standard polar	33892256
Zafirlukast metabolite M5,3TMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	4641.7	Semi standard non polar	33892256
Zafirlukast metabolite M5,3TMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	4650.3	Standard non polar	33892256
Zafirlukast metabolite M5,3TMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C)C=C12	5866.3	Standard polar	33892256
Zafirlukast metabolite M5,1TBDMS,isomer #1	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12	5399.6	Semi standard non polar	33892256
Zafirlukast metabolite M5,1TBDMS,isomer #2	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C(C)(C)C)C=C12	5260.5	Semi standard non polar	33892256
Zafirlukast metabolite M5,1TBDMS,isomer #3	COC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(NC(=O)OC3CCCC3)C=C12	5331.2	Semi standard non polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12	5341.0	Semi standard non polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12	5003.4	Standard non polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #1	COC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(NC(=O)OC3CCCC3)C=C12	6228.2	Standard polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #2	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C(C)(C)C)C=C12	5311.4	Semi standard non polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #2	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C(C)(C)C)C=C12	5002.8	Standard non polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #2	COC1=CC(C(=O)NS(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO[Si](C)(C)C(C)(C)C)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C(C)(C)C)C=C12	6079.3	Standard polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #3	COC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C(C)(C)C)C=C12	5267.7	Semi standard non polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #3	COC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C(C)(C)C)C=C12	4987.8	Standard non polar	33892256
Zafirlukast metabolite M5,2TBDMS,isomer #3	COC1=CC(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C)=CC=C1CC1=CN(CO)C2=CC=C(N(C(=O)OC3CCCC3)[Si](C)(C)C(C)(C)C)C=C12	6135.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9303340000-ab8b3394c85292befd3f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9101031000-bde32265b0d56db9dedb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS ("Zafirlukast metabolite M5,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zafirlukast metabolite M5 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	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 - Zafirlukast metabolite M5 10V, Positive-QTOF	splash10-000l-7100390000-bd1669339b6b49f3b570	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 20V, Positive-QTOF	splash10-000i-9003310000-57b04bc15ba931f3143c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 40V, Positive-QTOF	splash10-0a4l-9012200000-839e8ab30cffc35a3ee7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 10V, Negative-QTOF	splash10-0w2c-3100290000-81e701b4130112d0b043	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 20V, Negative-QTOF	splash10-0079-9502680000-f56485e7b67c844b10de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 40V, Negative-QTOF	splash10-052v-9601300000-ea944d164e44905f56a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 10V, Negative-QTOF	splash10-0006-0050190000-709419f40c733e92adb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 20V, Negative-QTOF	splash10-01vo-2000590000-a82cc74c22052b3dd91e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 40V, Negative-QTOF	splash10-01pd-3102590000-7ecdf5c39cc66629a9d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 10V, Positive-QTOF	splash10-0kml-0004390000-2c6b08b460648cda65a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 20V, Positive-QTOF	splash10-052f-5103890000-eced2c73028429708e2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zafirlukast metabolite M5 40V, Positive-QTOF	splash10-0006-9010540000-5384c789d0e6828a7ddc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71549171

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 Zafirlukast metabolite M5 (HMDB0060986)

MOL for HMDB0060986 (Zafirlukast metabolite M5)

3D MOL for HMDB0060986 (Zafirlukast metabolite M5)

3D SDF for HMDB0060986 (Zafirlukast metabolite M5)

3D-SDF for HMDB0060986 (Zafirlukast metabolite M5)

PDB for HMDB0060986 (Zafirlukast metabolite M5)

3D PDB for HMDB0060986 (Zafirlukast metabolite M5)

SMILES for HMDB0060986 (Zafirlukast metabolite M5)

INCHI for HMDB0060986 (Zafirlukast metabolite M5)

Structure for HMDB0060986 (Zafirlukast metabolite M5)

3D Structure for HMDB0060986 (Zafirlukast metabolite M5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra