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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 18:40:42 UTC

Update Date

2021-09-26 22:49:00 UTC

HMDB ID

HMDB0242564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nystatin A1

Description

33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nystatin a1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nystatin A1 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171509412D          

 65 67  0  0  0  0            999 V2000
   19.6591   -0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8344   -0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4431    0.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6184    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1851   -0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2271    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4024    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0111    2.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9691    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1445    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7531    1.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112   -0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8866   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4952    0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5867   -2.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9793   -0.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9374   -2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1128   -2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461   -1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054   -0.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548   -2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883   -4.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   -5.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130   -6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -6.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -5.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -5.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -4.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3796   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956   -5.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0289   -4.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8535   -4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868   -4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115   -4.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3694   -3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027   -2.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6273   -2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0606   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8853   -2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3186   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1432   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5765   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330   -0.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4011   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7925   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795   -2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055   -2.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 30  1  4  0  0  0
 42 43  2  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 54 53  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
 28 62  1  0  0  0  0
 22 62  1  0  0  0  0
 27 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
M  END

HMDB0254970
     RDKit          3D
Mycostatin
140142  0  0  0  0  0  0  0  0999 V2000
    6.0965    4.9472    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    3.5759    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    3.0476    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    3.6807    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    5.0391    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    5.4703    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    4.6942    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    4.9021    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    3.6926    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    2.5116    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    2.3784    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    3.0784   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    3.3804    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    2.6527    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    1.2008    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.3703    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    0.3425    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    1.4853    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933    1.3429    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2142    1.5997   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480    2.9425   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    3.7596   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0709    3.4974    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622    4.8092    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    3.3268    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    4.2294    1.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489    1.8952    2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253    1.1721    2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    0.3047   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -1.1206   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -2.0790   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -3.2384   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -3.2626   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -4.3647   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -4.2347   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -5.1614   -2.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -4.5107   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -5.6365    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -4.8199   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -5.8667   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -5.2827    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -6.1675    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -4.9606    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -4.7817    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -4.7809    2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -3.4492    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -3.6583    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -4.2780    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -2.3515    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -1.7313   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -2.4585   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -0.3737   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297    0.2838   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    0.6598   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    1.4444    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    1.8341    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508    2.6124   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    2.2368   -1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -3.6174   -2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -2.5682   -3.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -2.5849   -4.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -1.2245   -2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -0.1915   -3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    0.6730   -3.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -0.1923   -4.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    5.6976    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    5.0160   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903    5.1781   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    3.6461    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    2.0456    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    3.1692    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    5.7438    2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    6.4510    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    3.6228    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    5.0195   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266    5.0618    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    5.7805    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    3.7397    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    1.5912    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.6407   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    3.4582   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    4.2949    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    3.1656    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.7544    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -0.3568    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.5878    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    0.1902    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2475    2.9992   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171509412D          

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M  END
> <DATABASE_ID>
HMDB0242564

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CC3OC(O)(CC(O)C3C(O)=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CCCC=CC=CC=CC=C2)C(O)C(N)C1O

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

> <INCHI_KEY>
VQOXZBDYSJBXMA-UHFFFAOYSA-N

> <FORMULA>
C47H75NO17

> <MOLECULAR_WEIGHT>
926.107

> <EXACT_MASS>
925.503499959

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
100.26505896640055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-1.9383262757226232

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.822025287679976

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6115930896008326

> <JCHEM_PKA_STRONGEST_BASIC>
9.113091044951755

> <JCHEM_POLAR_SURFACE_AREA>
319.61

> <JCHEM_REFRACTIVITY>
243.5539000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254970
     RDKit          3D
Mycostatin
140142  0  0  0  0  0  0  0  0999 V2000
    6.0965    4.9472    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    3.5759    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    3.0476    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    3.6807    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    5.0391    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    5.4703    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    4.6942    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    4.9021    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    3.6926    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    2.5116    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    2.3784    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    3.0784   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    3.3804    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    2.6527    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    1.2008    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.3703    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    0.3425    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    1.4853    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933    1.3429    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2142    1.5997   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480    2.9425   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    3.7596   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0709    3.4974    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622    4.8092    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    3.3268    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    4.2294    1.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489    1.8952    2.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253    1.1721    2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    0.3047   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -1.1206   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -2.0790   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -3.2384   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -3.2626   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -4.3647   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -4.2347   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -5.1614   -2.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -4.5107   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -5.6365    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -4.8199   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -5.8667   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -5.2827    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -6.1675    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -4.9606    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -4.7817    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -4.7809    2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -3.4492    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -3.6583    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -4.2780    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -2.3515    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -1.7313   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -2.4585   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -0.3737   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297    0.2838   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    0.6598   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    1.4444    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    1.8341    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508    2.6124   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    2.2368   -1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -3.6174   -2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -2.5682   -3.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -2.5849   -4.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -1.2245   -2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -0.1915   -3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    0.6730   -3.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -0.1923   -4.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    5.6976    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    5.0160   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903    5.1781   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    3.6461    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    2.0456    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    3.1692    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    5.7438    2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    6.4510    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    3.6228    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    5.0195   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266    5.0618    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    5.7805    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    3.7397    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    1.5912    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.6407   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    3.4582   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    4.2949    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    3.1656    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.7544    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -0.3568    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.5878    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    0.1902    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2475    2.9992   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253    3.6673   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    3.4362   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    4.8222   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519    2.8397    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    4.8677    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507    3.5018    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    4.2702    2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    5.1865    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    1.8447    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3165    0.9308    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.6935   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    0.9981   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -1.1671   -2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350   -4.1548    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -4.2615    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -5.3248   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -3.2028   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -6.0585   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -3.6655    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -6.4068   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -5.2278   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      36.697  -0.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.158  -0.370   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      34.427   0.985   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      32.888   1.031   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      32.079  -0.280   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      32.157   2.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.618   2.431   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      29.887   3.787   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      29.809   1.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.270   1.166   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      27.539   2.522   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      27.461  -0.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.922  -0.099   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      25.191   1.256   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      25.113  -1.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.573  -1.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.765  -2.675   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      23.495  -4.031   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.225  -2.630   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.495  -1.274   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.417  -3.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.877  -3.895   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.686  -2.585   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.147  -2.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.607  -2.494   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.877  -1.139   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.798  -3.805   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.529  -5.161   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.720  -6.471   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.451  -7.827   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.911  -7.782   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.103  -9.092   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.833 -10.448   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.024 -11.758   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.755 -13.114   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.485 -11.713   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.676 -13.024   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.754 -10.357   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      10.215 -10.312   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      12.563  -9.047   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.833  -7.691   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.642  -9.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.372 -10.493   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.912 -10.538   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.721  -9.228   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.260  -9.273   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.069  -7.962   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.608  -8.007   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.417  -6.697   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.956  -6.742   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.765  -5.432   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.304  -5.477   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.113  -4.166   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.653  -4.212   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.461  -2.901   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.001  -2.946   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.731  -4.302   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.809  -1.636   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      31.422  -0.968   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      34.349  -1.681   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.079  -3.037   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.068  -5.206   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.259  -3.760   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.529  -2.404   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.450  -5.070   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   62                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   63                                                  
CONECT   28   27   29   62                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32   41                                                  
CONECT   41   40                                                            
CONECT   42   30   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58    2   61                                                  
CONECT   61   60                                                            
CONECT   62   28   22                                                       
CONECT   63   27   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

COMPND    HMDB0255828
HETATM    1  C1  UNL     1      -5.902   3.681   1.622  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.693   3.457   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.301   4.286  -0.777  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.824   5.521  -0.728  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.746   5.965   0.147  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.571   5.338   0.261  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.800   4.808  -0.871  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.307   5.126  -0.710  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.750   4.021   0.111  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.120   2.966  -0.380  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.814   3.021  -1.497  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.775   3.916  -1.637  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.618   4.412  -0.586  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.635   3.939   0.649  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.429   2.527   0.967  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.881   1.517   0.281  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.250   1.373  -0.265  1.00  0.00           C  
HETATM   18  O1  UNL     1       5.027   2.486  -0.100  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.147   2.197   0.670  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.268   2.427  -0.126  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.416   1.859   0.420  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.606   2.560  -0.193  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.421   1.899   1.919  1.00  0.00           C  
HETATM   24  O3  UNL     1       8.036   0.680   2.427  1.00  0.00           O  
HETATM   25  C22 UNL     1       7.591   3.046   2.454  1.00  0.00           C  
HETATM   26  N1  UNL     1       7.649   2.976   3.907  1.00  0.00           N  
HETATM   27  C23 UNL     1       6.171   2.985   1.954  1.00  0.00           C  
HETATM   28  O4  UNL     1       5.416   2.284   2.897  1.00  0.00           O  
HETATM   29  C24 UNL     1       4.106   0.963  -1.721  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.137  -0.556  -1.848  1.00  0.00           C  
HETATM   31  O5  UNL     1       3.799  -1.063  -0.599  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.619  -2.424  -0.591  1.00  0.00           C  
HETATM   33  O6  UNL     1       3.979  -2.892   0.679  1.00  0.00           O  
HETATM   34  C27 UNL     1       2.132  -2.705  -0.773  1.00  0.00           C  
HETATM   35  C28 UNL     1       1.862  -4.120  -0.299  1.00  0.00           C  
HETATM   36  O7  UNL     1       2.491  -5.071  -1.093  1.00  0.00           O  
HETATM   37  C29 UNL     1       0.371  -4.389  -0.389  1.00  0.00           C  
HETATM   38  O8  UNL     1       0.078  -4.530  -1.749  1.00  0.00           O  
HETATM   39  C30 UNL     1       0.064  -5.696   0.286  1.00  0.00           C  
HETATM   40  C31 UNL     1      -0.493  -5.503   1.679  1.00  0.00           C  
HETATM   41  C32 UNL     1      -1.920  -6.026   1.771  1.00  0.00           C  
HETATM   42  O9  UNL     1      -2.165  -6.664   2.967  1.00  0.00           O  
HETATM   43  C33 UNL     1      -2.933  -4.901   1.633  1.00  0.00           C  
HETATM   44  C34 UNL     1      -4.130  -5.429   0.875  1.00  0.00           C  
HETATM   45  O10 UNL     1      -4.395  -6.709   1.357  1.00  0.00           O  
HETATM   46  C35 UNL     1      -5.362  -4.602   1.077  1.00  0.00           C  
HETATM   47  C36 UNL     1      -5.499  -3.515   0.041  1.00  0.00           C  
HETATM   48  O11 UNL     1      -6.446  -3.961  -0.903  1.00  0.00           O  
HETATM   49  C37 UNL     1      -5.978  -2.264   0.733  1.00  0.00           C  
HETATM   50  C38 UNL     1      -7.455  -2.160   0.752  1.00  0.00           C  
HETATM   51  O12 UNL     1      -8.107  -3.229   0.960  1.00  0.00           O  
HETATM   52  O13 UNL     1      -8.039  -0.928   0.548  1.00  0.00           O  
HETATM   53  C39 UNL     1      -7.755  -0.086  -0.563  1.00  0.00           C  
HETATM   54  C40 UNL     1      -8.716  -0.522  -1.666  1.00  0.00           C  
HETATM   55  C41 UNL     1      -7.930   1.358  -0.218  1.00  0.00           C  
HETATM   56  C42 UNL     1      -8.730   2.053  -1.284  1.00  0.00           C  
HETATM   57  C43 UNL     1      -6.582   1.990  -0.008  1.00  0.00           C  
HETATM   58  O14 UNL     1      -5.933   1.276   0.992  1.00  0.00           O  
HETATM   59  C44 UNL     1       4.399  -3.148  -1.639  1.00  0.00           C  
HETATM   60  C45 UNL     1       5.665  -2.461  -2.044  1.00  0.00           C  
HETATM   61  O15 UNL     1       6.746  -2.802  -1.231  1.00  0.00           O  
HETATM   62  C46 UNL     1       5.554  -0.972  -2.136  1.00  0.00           C  
HETATM   63  C47 UNL     1       6.053  -0.464  -3.429  1.00  0.00           C  
HETATM   64  O16 UNL     1       7.065   0.298  -3.523  1.00  0.00           O  
HETATM   65  O17 UNL     1       5.414  -0.814  -4.608  1.00  0.00           O  
HETATM   66  H1  UNL     1      -4.923   3.142   1.575  1.00  0.00           H  
HETATM   67  H2  UNL     1      -5.834   4.713   1.961  1.00  0.00           H  
HETATM   68  H3  UNL     1      -6.461   3.137   2.441  1.00  0.00           H  
HETATM   69  H4  UNL     1      -7.775   3.607   0.648  1.00  0.00           H  
HETATM   70  H5  UNL     1      -6.415   3.850  -1.766  1.00  0.00           H  
HETATM   71  H6  UNL     1      -6.251   6.305  -1.387  1.00  0.00           H  
HETATM   72  H7  UNL     1      -4.930   6.876   0.742  1.00  0.00           H  
HETATM   73  H8  UNL     1      -3.170   5.220   1.264  1.00  0.00           H  
HETATM   74  H9  UNL     1      -3.128   5.187  -1.848  1.00  0.00           H  
HETATM   75  H10 UNL     1      -2.946   3.697  -0.886  1.00  0.00           H  
HETATM   76  H11 UNL     1      -1.152   6.104  -0.233  1.00  0.00           H  
HETATM   77  H12 UNL     1      -0.799   5.160  -1.692  1.00  0.00           H  
HETATM   78  H13 UNL     1      -0.872   4.092   1.182  1.00  0.00           H  
HETATM   79  H14 UNL     1      -0.281   1.962   0.051  1.00  0.00           H  
HETATM   80  H15 UNL     1       0.721   2.264  -2.290  1.00  0.00           H  
HETATM   81  H16 UNL     1       1.933   4.307  -2.650  1.00  0.00           H  
HETATM   82  H17 UNL     1       3.294   5.228  -0.797  1.00  0.00           H  
HETATM   83  H18 UNL     1       2.808   4.608   1.486  1.00  0.00           H  
HETATM   84  H19 UNL     1       1.834   2.326   1.873  1.00  0.00           H  
HETATM   85  H20 UNL     1       2.199   0.682   0.078  1.00  0.00           H  
HETATM   86  H21 UNL     1       4.708   0.509   0.258  1.00  0.00           H  
HETATM   87  H22 UNL     1       6.101   1.126   0.945  1.00  0.00           H  
HETATM   88  H23 UNL     1       8.441   0.798   0.102  1.00  0.00           H  
HETATM   89  H24 UNL     1       9.293   3.405  -0.867  1.00  0.00           H  
HETATM   90  H25 UNL     1      10.180   1.867  -0.863  1.00  0.00           H  
HETATM   91  H26 UNL     1      10.295   2.903   0.586  1.00  0.00           H  
HETATM   92  H27 UNL     1       9.476   2.079   2.239  1.00  0.00           H  
HETATM   93  H28 UNL     1       8.290   0.510   3.350  1.00  0.00           H  
HETATM   94  H29 UNL     1       8.031   3.999   2.129  1.00  0.00           H  
HETATM   95  H30 UNL     1       7.081   2.143   4.191  1.00  0.00           H  
HETATM   96  H31 UNL     1       7.322   3.864   4.350  1.00  0.00           H  
HETATM   97  H32 UNL     1       5.793   4.015   1.795  1.00  0.00           H  
HETATM   98  H33 UNL     1       5.395   1.328   2.669  1.00  0.00           H  
HETATM   99  H34 UNL     1       4.899   1.440  -2.353  1.00  0.00           H  
HETATM  100  H35 UNL     1       3.138   1.318  -2.127  1.00  0.00           H  
HETATM  101  H36 UNL     1       3.497  -0.907  -2.661  1.00  0.00           H  
HETATM  102  H37 UNL     1       4.406  -3.786   0.612  1.00  0.00           H  
HETATM  103  H38 UNL     1       1.512  -2.039  -0.155  1.00  0.00           H  
HETATM  104  H39 UNL     1       1.875  -2.655  -1.838  1.00  0.00           H  
HETATM  105  H40 UNL     1       2.133  -4.223   0.775  1.00  0.00           H  
HETATM  106  H41 UNL     1       1.858  -5.588  -1.647  1.00  0.00           H  
HETATM  107  H42 UNL     1      -0.230  -3.543   0.002  1.00  0.00           H  
HETATM  108  H43 UNL     1      -0.222  -3.675  -2.153  1.00  0.00           H  
HETATM  109  H44 UNL     1       1.008  -6.289   0.407  1.00  0.00           H  
HETATM  110  H45 UNL     1      -0.654  -6.287  -0.290  1.00  0.00           H  
HETATM  111  H46 UNL     1       0.091  -6.042   2.452  1.00  0.00           H  
HETATM  112  H47 UNL     1      -0.489  -4.427   1.891  1.00  0.00           H  
HETATM  113  H48 UNL     1      -2.058  -6.748   0.941  1.00  0.00           H  
HETATM  114  H49 UNL     1      -1.375  -6.980   3.444  1.00  0.00           H  
HETATM  115  H50 UNL     1      -2.493  -4.035   1.092  1.00  0.00           H  
HETATM  116  H51 UNL     1      -3.179  -4.546   2.642  1.00  0.00           H  
HETATM  117  H52 UNL     1      -3.832  -5.469  -0.199  1.00  0.00           H  
HETATM  118  H53 UNL     1      -4.524  -6.625   2.346  1.00  0.00           H  
HETATM  119  H54 UNL     1      -5.337  -4.160   2.099  1.00  0.00           H  
HETATM  120  H55 UNL     1      -6.271  -5.268   1.081  1.00  0.00           H  
HETATM  121  H56 UNL     1      -4.530  -3.362  -0.475  1.00  0.00           H  
HETATM  122  H57 UNL     1      -6.352  -4.950  -1.008  1.00  0.00           H  
HETATM  123  H58 UNL     1      -5.490  -1.381   0.305  1.00  0.00           H  
HETATM  124  H59 UNL     1      -5.655  -2.313   1.811  1.00  0.00           H  
HETATM  125  H60 UNL     1      -6.745  -0.326  -0.906  1.00  0.00           H  
HETATM  126  H61 UNL     1      -9.758  -0.574  -1.294  1.00  0.00           H  
HETATM  127  H62 UNL     1      -8.429  -1.551  -1.953  1.00  0.00           H  
HETATM  128  H63 UNL     1      -8.650   0.103  -2.559  1.00  0.00           H  
HETATM  129  H64 UNL     1      -8.505   1.483   0.743  1.00  0.00           H  
HETATM  130  H65 UNL     1      -8.218   2.074  -2.255  1.00  0.00           H  
HETATM  131  H66 UNL     1      -9.672   1.465  -1.421  1.00  0.00           H  
HETATM  132  H67 UNL     1      -9.059   3.073  -0.946  1.00  0.00           H  
HETATM  133  H68 UNL     1      -5.978   1.879  -0.932  1.00  0.00           H  
HETATM  134  H69 UNL     1      -6.585   0.925   1.630  1.00  0.00           H  
HETATM  135  H70 UNL     1       3.722  -3.378  -2.489  1.00  0.00           H  
HETATM  136  H71 UNL     1       4.692  -4.148  -1.205  1.00  0.00           H  
HETATM  137  H72 UNL     1       5.929  -2.844  -3.070  1.00  0.00           H  
HETATM  138  H73 UNL     1       6.984  -3.742  -1.474  1.00  0.00           H  
HETATM  139  H74 UNL     1       6.185  -0.497  -1.329  1.00  0.00           H  
HETATM  140  H75 UNL     1       5.999  -1.022  -5.404  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   57   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   62  101
CONECT   31   32
CONECT   32   33   34   59
CONECT   33  102
CONECT   34   35  103  104
CONECT   35   36   37  105
CONECT   36  106
CONECT   37   38   39  107
CONECT   38  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42   43  113
CONECT   42  114
CONECT   43   44  115  116
CONECT   44   45   46  117
CONECT   45  118
CONECT   46   47  119  120
CONECT   47   48   49  121
CONECT   48  122
CONECT   49   50  123  124
CONECT   50   51   51   52
CONECT   52   53
CONECT   53   54   55  125
CONECT   54  126  127  128
CONECT   55   56   57  129
CONECT   56  130  131  132
CONECT   57   58  133
CONECT   58  134
CONECT   59   60  135  136
CONECT   60   61   62  137
CONECT   61  138
CONECT   62   63  139
CONECT   63   64   64   65
CONECT   65  140
END

HMDB0254970
     RDKit          3D
Mycostatin
140142  0  0  0  0  0  0  0  0999 V2000
    6.0965    4.9472    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    3.5759    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    3.0476    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    3.6807    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    5.0391    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    5.4703    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    4.6942    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    4.9021    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    3.6926    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    2.5116    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    2.3784    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    3.0784   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    3.3804    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    2.6527    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    1.2008    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.3703    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    0.3425    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3079   -3.2626   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -4.3647   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -4.2347   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -5.1614   -2.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -4.5107   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -5.6365    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -4.8199   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -5.8667   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -5.2827    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -6.1675    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -4.9606    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -4.7817    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -4.7809    2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -3.4492    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -3.6583    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -4.2780    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -2.3515    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -1.7313   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -2.4585   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6297    0.2838   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9602   -3.6174   -2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0624   -2.5849   -4.3045 O   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
33-[(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylate	Generator
Fungicidin	MeSH, HMDB
Mycostatin	MeSH, HMDB
Nilstat	MeSH, HMDB
Nystatin	MeSH, HMDB
Nystatin a1	MeSH
Nystatin a2	MeSH, HMDB
Nystatin a3	MeSH, HMDB
Nystatin g	MeSH, HMDB
Stamicin	MeSH, HMDB
Stamycin	MeSH, HMDB

Chemical Formula

C₄₇H₇₅NO₁₇

Average Molecular Weight

926.107

Monoisotopic Molecular Weight

925.503499959

IUPAC Name

33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

Traditional Name

33-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CC3OC(O)(CC(O)C3C(O)=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CCCC=CC=CC=CC=C2)C(O)C(N)C1O

InChI Identifier

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

InChI Key

VQOXZBDYSJBXMA-UHFFFAOYSA-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
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Monosaccharide
1,2-aminoalcohol
Hemiacetal
Secondary alcohol
Lactone
Carboxylic acid ester
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-1.9	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	319.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	243.55 m³·mol⁻¹	ChemAxon
Polarizability	100.27 Å³	ChemAxon
Number of Rings	3	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]+	281.516	30932474
DeepCCS	[M-H]-	279.62	30932474
DeepCCS	[M-2H]-	313.4	30932474
DeepCCS	[M+Na]+	287.38	30932474
AllCCS	[M+H]+	292.6	32859911
AllCCS	[M+H-H2O]+	292.1	32859911
AllCCS	[M+NH4]+	293.0	32859911
AllCCS	[M+Na]+	293.1	32859911
AllCCS	[M-H]-	300.6	32859911
AllCCS	[M+Na-2H]-	308.2	32859911
AllCCS	[M+HCOO]-	316.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nystatin A1 15V, Negative-QTOF	splash10-01ta-1392001010-3f7279ac0aac65d5625d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nystatin A1 30V, Negative-QTOF	splash10-03xr-3920000000-8590c6a0655824852b26	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nystatin A1 30V, Positive-QTOF	splash10-0a4i-2951000000-30e2429932584ddf4b6a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nystatin A1 15V, Positive-QTOF	splash10-0597-0454019400-3919f365701df043f257	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin A1 10V, Positive-QTOF	splash10-0006-0000000493-a97cc9cd1398aa174a10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin A1 20V, Positive-QTOF	splash10-03di-0000000942-0684c52188c0a5f56318	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin A1 40V, Positive-QTOF	splash10-045c-9400000851-ae9ab93a06329562b970	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin A1 10V, Negative-QTOF	splash10-03k9-0500000797-b0bb2cc52b393f0c6dd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin A1 20V, Negative-QTOF	splash10-03dr-1000000791-996aaf5df0899afeef67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nystatin A1 40V, Negative-QTOF	splash10-03di-0000000900-fe6acf603cd806e9148e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4568

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Nystatin A1 (HMDB0242564)

MOL for HMDB0242564 (Nystatin A1)

3D MOL for HMDB0242564 (Nystatin A1)

3D SDF for HMDB0242564 (Nystatin A1)

3D-SDF for HMDB0242564 (Nystatin A1)

PDB for HMDB0242564 (Nystatin A1)

3D PDB for HMDB0242564 (Nystatin A1)

SMILES for HMDB0242564 (Nystatin A1)

INCHI for HMDB0242564 (Nystatin A1)

Structure for HMDB0242564 (Nystatin A1)

3D Structure for HMDB0242564 (Nystatin A1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra