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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:44 UTC

HMDB ID

HMDB0014784

Secondary Accession Numbers

HMDB14784

Metabolite Identification

Common Name

Nystatin

Description

Nystatin is a polyene antifungal drug to which many molds and yeasts are sensitive, including Candida spp. Nystatin has some toxicity associated with it when given intravenously, but it is not absorbed across intact skin or mucous membranes. It is considered a relatively safe drug for treating oral or gastrointestinal fungal infections.

Structure

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

646
  Mrv0541 02231214512D          

 65 66  0  0  1  0            999 V2000
    4.9509    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    3.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    4.5376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
 20  3  1  1  0  0  0
 21  4  1  6  0  0  0
  5 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 44  1  0  0  0  0
  7 53  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 36  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 40  2  0  0  0  0
 15 41  2  0  0  0  0
 16 47  1  0  0  0  0
 17 53  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 28  1  1  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 40  1  0  0  0  0
 29 30  1  0  0  0  0
 30 41  1  0  0  0  0
 31 49  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 48  1  0  0  0  0
 39 42  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 51  1  0  0  0  0
 45 47  1  0  0  0  0
 46 52  1  0  0  0  0
 46 54  1  0  0  0  0
 47 50  1  0  0  0  0
 49 55  1  0  0  0  0
 50 53  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 62  2  0  0  0  0
 60 61  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 65  2  0  0  0  0
M  END

HMDB0014784
     RDKit          3D
Nystatin
140141  0  0  0  0  0  0  0  0999 V2000
   -4.4210    3.1099   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    3.2846   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    2.3952    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    2.8081    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    4.1988    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    5.0731    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    4.7843   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    5.2785   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    4.7544    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    3.6435    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    2.6546   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    2.7961   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    3.9649   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    4.6616   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    4.3535    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    3.2551    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    2.1305   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.9261   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351    2.1058   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131    0.9995   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687    1.1895   -1.3797 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6121   -0.2014   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424    1.9425   -0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7236    2.4521   -0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    3.1326    0.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7929    2.8952    1.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    3.3607   -1.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8263    4.4120   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.8580    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.2237    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -0.9250   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -1.1630    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -2.1952    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -2.1503    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -3.2053    2.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -1.9047    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -1.0638    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -2.9511   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -4.2769    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -5.1943    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -4.4912   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -5.8885   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -6.6440   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -6.5955    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -7.9584    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -6.2871   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -6.5047    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -5.3790    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -4.1886    0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -5.6784   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709   -5.0595    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -4.9091    1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021   -3.6944   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401   -3.2635    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1667   -3.4819   -1.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340   -1.7974    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022   -0.9177   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7265   -1.4288   -1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295    0.4164   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832    1.2255    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1921    1.6224    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997    2.4749    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332    3.5418    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    2.8661   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    3.8349   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    2.3202   -2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    4.0147   -2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    2.7217   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    4.3653   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    1.3233    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    2.0285    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    4.5099    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    6.0809    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    3.6718   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    5.2612   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    4.9811   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    6.3937   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    5.4026    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    3.3865    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    1.6652   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.9410   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    4.2866   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    5.5505   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    5.1459    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    3.1500    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    2.3725   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    2.3576   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3515    1.6640   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4918   -0.6542   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6893   -0.0306   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -0.8183   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    1.3196    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3129    2.4134    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    4.0547    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576    3.3920    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387    1.8663    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    3.5004   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3053    5.1518   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65140  1  0
M  END

646
  Mrv0541 02231214512D          

 65 66  0  0  1  0            999 V2000
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 64 65  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014784

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1

> <INCHI_KEY>
ZDFDJJJGIRGMBE-AFARJNEBSA-N

> <FORMULA>
C47H75NO17

> <MOLECULAR_WEIGHT>
926.0949

> <EXACT_MASS>
925.503499979

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
102.10814694575765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(21E,23E,25E,27E,31E,33E)-20-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-2.666154540022299

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.651951568418127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6208467022216593

> <JCHEM_PKA_STRONGEST_BASIC>
9.11381640698386

> <JCHEM_POLAR_SURFACE_AREA>
327.44999999999993

> <JCHEM_REFRACTIVITY>
245.17500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nystatin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014784
     RDKit          3D
Nystatin
140141  0  0  0  0  0  0  0  0999 V2000
   -4.4210    3.1099   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    3.2846   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    2.3952    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 646                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.242   6.160   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.908   3.850   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.241   5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.908  10.010   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      13.243   3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.049   2.217   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.244  -7.700   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.679  -1.746   0.000  0.00  0.00           O+0
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HETATM   24  C   UNK     0       9.242   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.576   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.909   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.909   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.576   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.576   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.576  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.242   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.909  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.576  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.243  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.577  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.910  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.242  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.577  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.244  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.449   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.242  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.578  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.243  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.910  -8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.578  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.909  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.911  -6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.577  -6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.908   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.911  -7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.910 -10.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.909  -6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.578  -8.470   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.576  -8.470   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.908  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.242  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.574  -1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.908  -8.470   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.574  -3.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.574  -7.700   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.241  -8.470   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.241  -3.850   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.907  -7.700   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.241  -5.390   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.907  -6.160   0.000  0.00  0.00           C+0
CONECT    1   22   23                                                       
CONECT    2   22   24                                                       
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   26                                                            
CONECT    6   29                                                            
CONECT    7   44   53                                                       
CONECT    8   32                                                            
CONECT    9   33                                                            
CONECT   10   36                                                            
CONECT   11   40                                                            
CONECT   12   42                                                            
CONECT   13   43                                                            
CONECT   14   40                                                            
CONECT   15   41                                                            
CONECT   16   47                                                            
CONECT   17   53                                                            
CONECT   18   19                                                            
CONECT   19   18   20   21                                                  
CONECT   20    3   19   22                                                  
CONECT   21    4   19   23                                                  
CONECT   22    1    2   20                                                  
CONECT   23    1   21   28                                                  
CONECT   24    2   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26    5   25   27                                                  
CONECT   27   26   29   40                                                  
CONECT   28   23                                                            
CONECT   29    6   27   30                                                  
CONECT   30   29   41                                                       
CONECT   31   24   49                                                       
CONECT   32    8   33   34                                                  
CONECT   33    9   32   37                                                  
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   10   35   39                                                  
CONECT   37   33   41                                                       
CONECT   38   43   44   48                                                  
CONECT   39   36   42                                                       
CONECT   40   11   14   27                                                  
CONECT   41   15   30   37                                                  
CONECT   42   12   39   45                                                  
CONECT   43   13   38   46                                                  
CONECT   44    7   38   51                                                  
CONECT   45   42   47                                                       
CONECT   46   43   52   54                                                  
CONECT   47   16   45   50                                                  
CONECT   48   38                                                            
CONECT   49   31   55                                                       
CONECT   50   47   53                                                       
CONECT   51   44                                                            
CONECT   52   46                                                            
CONECT   53    7   17   50                                                  
CONECT   54   46   56                                                       
CONECT   55   49   57                                                       
CONECT   56   54   58                                                       
CONECT   57   55   59                                                       
CONECT   58   56   60                                                       
CONECT   59   57   62                                                       
CONECT   60   58   61                                                       
CONECT   61   60   63                                                       
CONECT   62   59   64                                                       
CONECT   63   61   65                                                       
CONECT   64   62   65                                                       
CONECT   65   63   64                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

COMPND    HMDB0014784
HETATM    1  C1  UNL     1      -4.421   3.110  -2.175  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.946   3.285  -0.784  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.285   2.395   0.204  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.591   2.808   1.254  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.355   4.199   1.620  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.678   5.073   0.892  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.044   4.784  -0.417  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.614   5.279  -0.445  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.185   4.754   0.679  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.880   3.644   0.718  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.038   2.655  -0.337  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.707   2.796  -1.469  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.431   3.965  -1.906  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.308   4.662  -1.177  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.686   4.354   0.196  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.301   3.255   0.597  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.723   2.131  -0.281  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.087   1.926  -0.098  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.835   2.106  -1.257  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.613   0.999  -1.465  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.969   1.190  -1.380  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.612  -0.201  -1.310  1.00  0.00           C  
HETATM   23  C21 UNL     1       9.442   1.942  -0.177  1.00  0.00           C  
HETATM   24  O3  UNL     1      10.724   2.452  -0.473  1.00  0.00           O  
HETATM   25  C22 UNL     1       8.587   3.133   0.176  1.00  0.00           C  
HETATM   26  N1  UNL     1       7.793   2.895   1.379  1.00  0.00           N  
HETATM   27  C23 UNL     1       7.675   3.361  -1.031  1.00  0.00           C  
HETATM   28  O4  UNL     1       6.826   4.412  -0.791  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.993   0.858   0.020  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.985  -0.224   0.348  1.00  0.00           C  
HETATM   31  O5  UNL     1       5.312  -0.925  -0.817  1.00  0.00           O  
HETATM   32  C26 UNL     1       4.468  -1.163   1.416  1.00  0.00           C  
HETATM   33  C27 UNL     1       5.497  -2.195   1.684  1.00  0.00           C  
HETATM   34  O6  UNL     1       6.578  -2.150   1.042  1.00  0.00           O  
HETATM   35  O7  UNL     1       5.274  -3.205   2.638  1.00  0.00           O  
HETATM   36  C28 UNL     1       3.226  -1.905   0.960  1.00  0.00           C  
HETATM   37  O8  UNL     1       2.245  -1.064   0.456  1.00  0.00           O  
HETATM   38  C29 UNL     1       3.524  -2.951  -0.065  1.00  0.00           C  
HETATM   39  C30 UNL     1       2.895  -4.277   0.261  1.00  0.00           C  
HETATM   40  O9  UNL     1       3.525  -5.194   0.762  1.00  0.00           O  
HETATM   41  C31 UNL     1       1.469  -4.491  -0.029  1.00  0.00           C  
HETATM   42  C32 UNL     1       1.204  -5.888  -0.568  1.00  0.00           C  
HETATM   43  O10 UNL     1       2.390  -6.644  -0.547  1.00  0.00           O  
HETATM   44  C33 UNL     1       0.124  -6.596   0.229  1.00  0.00           C  
HETATM   45  O11 UNL     1       0.350  -7.958   0.225  1.00  0.00           O  
HETATM   46  C34 UNL     1      -1.244  -6.287  -0.345  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.330  -6.505   0.674  1.00  0.00           C  
HETATM   48  C36 UNL     1      -3.340  -5.379   0.706  1.00  0.00           C  
HETATM   49  O12 UNL     1      -2.798  -4.189   0.262  1.00  0.00           O  
HETATM   50  C37 UNL     1      -4.546  -5.678  -0.172  1.00  0.00           C  
HETATM   51  C38 UNL     1      -5.771  -5.059   0.468  1.00  0.00           C  
HETATM   52  O13 UNL     1      -5.600  -4.909   1.837  1.00  0.00           O  
HETATM   53  C39 UNL     1      -6.002  -3.694  -0.131  1.00  0.00           C  
HETATM   54  C40 UNL     1      -7.440  -3.263   0.063  1.00  0.00           C  
HETATM   55  O14 UNL     1      -8.167  -3.482  -1.103  1.00  0.00           O  
HETATM   56  C41 UNL     1      -7.534  -1.797   0.475  1.00  0.00           C  
HETATM   57  C42 UNL     1      -7.502  -0.918  -0.721  1.00  0.00           C  
HETATM   58  O15 UNL     1      -7.727  -1.429  -1.843  1.00  0.00           O  
HETATM   59  O16 UNL     1      -7.230   0.416  -0.555  1.00  0.00           O  
HETATM   60  C43 UNL     1      -7.783   1.226   0.465  1.00  0.00           C  
HETATM   61  C44 UNL     1      -9.192   1.622   0.163  1.00  0.00           C  
HETATM   62  C45 UNL     1      -6.900   2.475   0.583  1.00  0.00           C  
HETATM   63  C46 UNL     1      -7.733   3.542   1.265  1.00  0.00           C  
HETATM   64  C47 UNL     1      -6.426   2.866  -0.777  1.00  0.00           C  
HETATM   65  O17 UNL     1      -7.223   3.835  -1.372  1.00  0.00           O  
HETATM   66  H1  UNL     1      -5.050   2.320  -2.674  1.00  0.00           H  
HETATM   67  H2  UNL     1      -4.540   4.015  -2.801  1.00  0.00           H  
HETATM   68  H3  UNL     1      -3.371   2.722  -2.216  1.00  0.00           H  
HETATM   69  H4  UNL     1      -4.874   4.365  -0.513  1.00  0.00           H  
HETATM   70  H5  UNL     1      -4.406   1.323   0.005  1.00  0.00           H  
HETATM   71  H6  UNL     1      -3.159   2.029   1.923  1.00  0.00           H  
HETATM   72  H7  UNL     1      -3.784   4.510   2.602  1.00  0.00           H  
HETATM   73  H8  UNL     1      -2.576   6.081   1.274  1.00  0.00           H  
HETATM   74  H9  UNL     1      -2.019   3.672  -0.493  1.00  0.00           H  
HETATM   75  H10 UNL     1      -2.574   5.261  -1.263  1.00  0.00           H  
HETATM   76  H11 UNL     1      -0.166   4.981  -1.406  1.00  0.00           H  
HETATM   77  H12 UNL     1      -0.647   6.394  -0.454  1.00  0.00           H  
HETATM   78  H13 UNL     1       0.177   5.403   1.574  1.00  0.00           H  
HETATM   79  H14 UNL     1       1.410   3.386   1.673  1.00  0.00           H  
HETATM   80  H15 UNL     1       0.549   1.665  -0.154  1.00  0.00           H  
HETATM   81  H16 UNL     1       1.726   1.941  -2.183  1.00  0.00           H  
HETATM   82  H17 UNL     1       2.221   4.287  -2.947  1.00  0.00           H  
HETATM   83  H18 UNL     1       3.778   5.550  -1.653  1.00  0.00           H  
HETATM   84  H19 UNL     1       3.425   5.146   0.938  1.00  0.00           H  
HETATM   85  H20 UNL     1       4.520   3.150   1.651  1.00  0.00           H  
HETATM   86  H21 UNL     1       4.565   2.373  -1.355  1.00  0.00           H  
HETATM   87  H22 UNL     1       6.174   2.358  -2.108  1.00  0.00           H  
HETATM   88  H23 UNL     1       9.351   1.664  -2.305  1.00  0.00           H  
HETATM   89  H24 UNL     1       9.492  -0.654  -2.312  1.00  0.00           H  
HETATM   90  H25 UNL     1      10.689  -0.031  -1.091  1.00  0.00           H  
HETATM   91  H26 UNL     1       9.128  -0.818  -0.514  1.00  0.00           H  
HETATM   92  H27 UNL     1       9.550   1.320   0.731  1.00  0.00           H  
HETATM   93  H28 UNL     1      11.313   2.413   0.323  1.00  0.00           H  
HETATM   94  H29 UNL     1       9.174   4.055   0.359  1.00  0.00           H  
HETATM   95  H30 UNL     1       8.158   3.392   2.204  1.00  0.00           H  
HETATM   96  H31 UNL     1       7.739   1.866   1.559  1.00  0.00           H  
HETATM   97  H32 UNL     1       8.334   3.500  -1.907  1.00  0.00           H  
HETATM   98  H33 UNL     1       7.305   5.152  -0.385  1.00  0.00           H  
HETATM   99  H34 UNL     1       3.392   0.496  -0.845  1.00  0.00           H  
HETATM  100  H35 UNL     1       3.338   1.000   0.920  1.00  0.00           H  
HETATM  101  H36 UNL     1       5.921   0.216   0.736  1.00  0.00           H  
HETATM  102  H37 UNL     1       5.150  -0.361  -1.631  1.00  0.00           H  
HETATM  103  H38 UNL     1       4.268  -0.612   2.334  1.00  0.00           H  
HETATM  104  H39 UNL     1       5.744  -4.091   2.459  1.00  0.00           H  
HETATM  105  H40 UNL     1       2.786  -2.402   1.854  1.00  0.00           H  
HETATM  106  H41 UNL     1       1.933  -1.359  -0.443  1.00  0.00           H  
HETATM  107  H42 UNL     1       3.119  -2.688  -1.085  1.00  0.00           H  
HETATM  108  H43 UNL     1       4.595  -3.133  -0.217  1.00  0.00           H  
HETATM  109  H44 UNL     1       0.893  -4.355   0.896  1.00  0.00           H  
HETATM  110  H45 UNL     1       1.145  -3.759  -0.811  1.00  0.00           H  
HETATM  111  H46 UNL     1       0.846  -5.847  -1.627  1.00  0.00           H  
HETATM  112  H47 UNL     1       2.215  -7.534  -0.114  1.00  0.00           H  
HETATM  113  H48 UNL     1       0.182  -6.221   1.267  1.00  0.00           H  
HETATM  114  H49 UNL     1      -0.061  -8.434   0.992  1.00  0.00           H  
HETATM  115  H50 UNL     1      -1.412  -7.005  -1.193  1.00  0.00           H  
HETATM  116  H51 UNL     1      -1.251  -5.256  -0.748  1.00  0.00           H  
HETATM  117  H52 UNL     1      -1.863  -6.556   1.677  1.00  0.00           H  
HETATM  118  H53 UNL     1      -2.858  -7.480   0.526  1.00  0.00           H  
HETATM  119  H54 UNL     1      -3.699  -5.204   1.744  1.00  0.00           H  
HETATM  120  H55 UNL     1      -2.995  -4.073  -0.689  1.00  0.00           H  
HETATM  121  H56 UNL     1      -4.402  -5.239  -1.173  1.00  0.00           H  
HETATM  122  H57 UNL     1      -4.676  -6.771  -0.294  1.00  0.00           H  
HETATM  123  H58 UNL     1      -6.642  -5.723   0.283  1.00  0.00           H  
HETATM  124  H59 UNL     1      -5.380  -3.962   2.067  1.00  0.00           H  
HETATM  125  H60 UNL     1      -5.361  -2.969   0.375  1.00  0.00           H  
HETATM  126  H61 UNL     1      -5.805  -3.717  -1.221  1.00  0.00           H  
HETATM  127  H62 UNL     1      -7.872  -3.845   0.878  1.00  0.00           H  
HETATM  128  H63 UNL     1      -8.112  -4.454  -1.285  1.00  0.00           H  
HETATM  129  H64 UNL     1      -8.450  -1.606   1.053  1.00  0.00           H  
HETATM  130  H65 UNL     1      -6.661  -1.519   1.118  1.00  0.00           H  
HETATM  131  H66 UNL     1      -7.728   0.738   1.457  1.00  0.00           H  
HETATM  132  H67 UNL     1      -9.861   1.310   1.003  1.00  0.00           H  
HETATM  133  H68 UNL     1      -9.562   1.058  -0.740  1.00  0.00           H  
HETATM  134  H69 UNL     1      -9.321   2.707   0.036  1.00  0.00           H  
HETATM  135  H70 UNL     1      -6.029   2.223   1.211  1.00  0.00           H  
HETATM  136  H71 UNL     1      -8.544   3.102   1.882  1.00  0.00           H  
HETATM  137  H72 UNL     1      -8.137   4.283   0.571  1.00  0.00           H  
HETATM  138  H73 UNL     1      -7.078   4.091   1.979  1.00  0.00           H  
HETATM  139  H74 UNL     1      -6.456   1.947  -1.425  1.00  0.00           H  
HETATM  140  H75 UNL     1      -7.985   3.435  -1.873  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   64   69
CONECT    3    4    4   70
CONECT    4    5   71
CONECT    5    6    6   72
CONECT    6    7   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   10   78
CONECT   10   11   79
CONECT   11   12   12   80
CONECT   12   13   81
CONECT   13   14   14   82
CONECT   14   15   83
CONECT   15   16   16   84
CONECT   16   17   85
CONECT   17   18   29   86
CONECT   18   19
CONECT   19   20   27   87
CONECT   20   21
CONECT   21   22   23   88
CONECT   22   89   90   91
CONECT   23   24   25   92
CONECT   24   93
CONECT   25   26   27   94
CONECT   26   95   96
CONECT   27   28   97
CONECT   28   98
CONECT   29   30   99  100
CONECT   30   31   32  101
CONECT   31  102
CONECT   32   33   36  103
CONECT   33   34   34   35
CONECT   35  104
CONECT   36   37   38  105
CONECT   37  106
CONECT   38   39  107  108
CONECT   39   40   40   41
CONECT   41   42  109  110
CONECT   42   43   44  111
CONECT   43  112
CONECT   44   45   46  113
CONECT   45  114
CONECT   46   47  115  116
CONECT   47   48  117  118
CONECT   48   49   50  119
CONECT   49  120
CONECT   50   51  121  122
CONECT   51   52   53  123
CONECT   52  124
CONECT   53   54  125  126
CONECT   54   55   56  127
CONECT   55  128
CONECT   56   57  129  130
CONECT   57   58   58   59
CONECT   59   60
CONECT   60   61   62  131
CONECT   61  132  133  134
CONECT   62   63   64  135
CONECT   63  136  137  138
CONECT   64   65  139
CONECT   65  140
END

HMDB0014784
     RDKit          3D
Nystatin
140141  0  0  0  0  0  0  0  0999 V2000
   -4.4210    3.1099   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    3.2846   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    2.3952    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    2.8081    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    4.1988    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    5.0731    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    4.7843   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    5.2785   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    4.7544    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    3.6435    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    2.6546   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    2.7961   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    3.9649   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    4.6616   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    4.3535    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    3.2551    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    2.1305   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.9261   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351    2.1058   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131    0.9995   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687    1.1895   -1.3797 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6121   -0.2014   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424    1.9425   -0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7236    2.4521   -0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    3.1326    0.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7929    2.8952    1.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    3.3607   -1.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8263    4.4120   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.8580    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.2237    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -0.9250   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -1.1630    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -2.1952    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -2.1503    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -3.2053    2.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -1.9047    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -1.0638    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -2.9511   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -4.2769    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -5.1943    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -4.4912   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -5.8885   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -6.6440   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -6.5955    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -7.9584    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -6.2871   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -6.5047    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -5.3790    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -4.1886    0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -5.6784   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709   -5.0595    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -4.9091    1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021   -3.6944   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401   -3.2635    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1667   -3.4819   -1.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340   -1.7974    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022   -0.9177   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7265   -1.4288   -1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295    0.4164   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832    1.2255    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1921    1.6224    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997    2.4749    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332    3.5418    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    2.8661   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    3.8349   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    2.3202   -2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    4.0147   -2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    2.7217   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    4.3653   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    1.3233    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    2.0285    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    4.5099    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    6.0809    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    3.6718   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    5.2612   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    4.9811   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    6.3937   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    5.4026    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    3.3865    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    1.6652   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.9410   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    4.2866   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    5.5505   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    5.1459    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    3.1500    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    2.3725   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    2.3576   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3515    1.6640   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4918   -0.6542   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6893   -0.0306   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -0.8183   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    1.3196    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3129    2.4134    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    4.0547    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576    3.3920    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387    1.8663    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    3.5004   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3053    5.1518   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    0.4961   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.9998    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    0.2164    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.3609   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -0.6121    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -4.0911    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -2.4025    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -1.3586   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8934   -4.3554    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -3.7592   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -5.8474   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -7.5341   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -6.2208    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4125   -7.0048   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Mycostatin	ChEBI
ABBR nyt	Kegg
NYS	HMDB

Chemical Formula

C₄₇H₇₅NO₁₇

Average Molecular Weight

926.0949

Monoisotopic Molecular Weight

925.503499979

IUPAC Name

(21E,23E,25E,27E,31E,33E)-20-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid

Traditional Name

nystatin

CAS Registry Number

1400-61-9

SMILES

C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O

InChI Identifier

InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1

InChI Key

ZDFDJJJGIRGMBE-AFARJNEBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Ketone
Lactone
Carboxylic acid ester
Secondary alcohol
Cyclic ketone
Carboxylic acid
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Polyol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

nystatins (CHEBI:7660 )
Plyenes (C06572 )
Polyenes (LMPK06000001 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014784)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.066 g/L	Not Available
LogP	0.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-2.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	327.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	245.18 m³·mol⁻¹	ChemAxon
Polarizability	102.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	284.724	30932474
DeepCCS	[M-H]-	282.828	30932474
DeepCCS	[M-2H]-	316.709	30932474
DeepCCS	[M+Na]+	290.817	30932474
AllCCS	[M+H]+	293.8	32859911
AllCCS	[M+H-H2O]+	293.3	32859911
AllCCS	[M+NH4]+	294.2	32859911
AllCCS	[M+Na]+	294.4	32859911
AllCCS	[M-H]-	303.7	32859911
AllCCS	[M+Na-2H]-	311.4	32859911
AllCCS	[M+HCOO]-	319.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 10V, Positive-QTOF	splash10-052f-0000000696-2dbe48a763da2c51ff0a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 20V, Positive-QTOF	splash10-03di-0010000922-aa0997aef4cbe4d08c7d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 40V, Positive-QTOF	splash10-03di-1002103911-eae0bbc46987f1df1bcf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 10V, Negative-QTOF	splash10-08g0-2000000496-774431ed75efe06401c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 20V, Negative-QTOF	splash10-08ir-0000000490-8f81c2a4e4a2977923e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 40V, Negative-QTOF	splash10-03fr-1000000900-94ba1a7b1c2cf5359def	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 10V, Positive-QTOF	splash10-0006-0000000194-6584fa23191ef1eaa3f3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 20V, Positive-QTOF	splash10-03dl-0000000982-1b5d484ccafa90a25e29	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 40V, Positive-QTOF	splash10-02am-4400000920-7b0aea1f0a3c0e89708b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 10V, Negative-QTOF	splash10-06ri-0100000394-8c2bb8595a6fb2f0ebb7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 20V, Negative-QTOF	splash10-03dr-0000000391-ff1fd019d35110180fb5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin 40V, Negative-QTOF	splash10-03di-0000000900-22e952330af107c3dc4b	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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 DB00646	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00646	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00646

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128183

KEGG Compound ID

C06572

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nystatin

METLIN ID

Not Available

PubChem Compound

11953884

PDB ID

Not Available

ChEBI ID

7660

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)

Download (PDF)

General References

Akaike N, Harata N: Nystatin perforated patch recording and its applications to analyses of intracellular mechanisms. Jpn J Physiol. 1994;44(5):433-73. [PubMed:7534361 ]

Showing metabocard for Nystatin (HMDB0014784)

MOL for HMDB0014784 (Nystatin)

3D MOL for HMDB0014784 (Nystatin)

3D SDF for HMDB0014784 (Nystatin)

3D-SDF for HMDB0014784 (Nystatin)

PDB for HMDB0014784 (Nystatin)

3D PDB for HMDB0014784 (Nystatin)

SMILES for HMDB0014784 (Nystatin)

INCHI for HMDB0014784 (Nystatin)

Structure for HMDB0014784 (Nystatin)

3D Structure for HMDB0014784 (Nystatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra