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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:26:14 UTC

Update Date

2021-09-26 23:04:04 UTC

HMDB ID

HMDB0251812

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enniatin A

Description

Enniatin A, also known as antibiotic 86-88 or enniatins, belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Enniatin A is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Enniatin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enniatin A 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


  Mrv1533004161520522D          

 48 48  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

HMDB0251812
     RDKit          3D
Enniatin A
111111  0  0  0  0  0  0  0  0999 V2000
    1.7088   -3.9882   -2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.0142   -2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -1.9123   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   -1.1240   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -2.3407    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.2102    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -1.7071    2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.0482    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    1.3297    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.7052    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    0.9044    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    1.4699    2.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.2349    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    2.1926    2.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    3.1338    0.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    4.3946    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.9441   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.3368   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    3.0233   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    4.6927   -1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    5.1416   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    3.3788   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    4.5894   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    2.5816   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.6146    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    2.0150    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    3.0662    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    2.2812    2.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    0.8447    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    0.7884    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    0.1992   -1.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.4231   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.6482   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -2.0086   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -2.9465   -2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.5790   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -3.9296   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -0.9738   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.4917   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.6003   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -2.0979    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -2.6227    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -3.1419    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.4911    2.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.2851    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -4.3123    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -3.3409    0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -4.6072    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -4.4721   -3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -3.4142   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -4.8231   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.5374   -3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -3.5658   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.2910   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -0.0580   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -1.3009   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -1.3086   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -2.8252    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    1.7390   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    2.8001    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    1.2556    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    1.0115   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -0.1481    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    2.4640    3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.1399    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.7093    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    4.9075    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    4.0876    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    4.9980    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    1.7974   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    2.5970   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    2.7197   -3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    3.9133   -3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    2.2026   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    4.7406   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    5.4942   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    5.9661   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    5.5128   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    4.2939   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    0.8382    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    1.0736    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    3.0717    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    4.0866    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    2.8550    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    3.3672    3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.9883    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    1.6634    3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    0.0278   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    0.0344   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253    1.4938   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -0.2097   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -1.8899   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -2.4362   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -3.6260   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -3.6481   -3.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -1.9248   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -2.6487   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -4.3044   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -4.6534   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -3.7239   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.2970    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -3.4796    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -3.3101    3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -2.3634    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -4.1198    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.2636    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.5950    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -1.8053    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -4.4827    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -5.4619    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -4.8226    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 47  5  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
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 12 65  1  0
 12 66  1  0
 16 67  1  0
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 16 69  1  0
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 37100  1  0
 41101  1  0
 42102  1  0
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 43104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 44108  1  0
 48109  1  0
 48110  1  0
 48111  1  0
M  END


  Mrv1533004161520522D          

 48 48  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251812

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3

> <INCHI_KEY>
TWHBYJSVDCWICV-UHFFFAOYSA-N

> <FORMULA>
C36H63N3O9

> <MOLECULAR_WEIGHT>
681.912

> <EXACT_MASS>
681.456430621

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
75.35133716836731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9,15-tris(butan-2-yl)-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
6.298073348000003

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.279463986513385

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.80181837650143

> <JCHEM_PKA_STRONGEST_BASIC>
-5.404672802970252

> <JCHEM_POLAR_SURFACE_AREA>
139.83

> <JCHEM_REFRACTIVITY>
180.4017000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12,18-triisopropyl-4,10,16-trimethyl-3,9,15-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251812
     RDKit          3D
Enniatin A
111111  0  0  0  0  0  0  0  0999 V2000
    1.7088   -3.9882   -2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.0142   -2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -1.9123   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   -1.1240   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -2.3407    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.2102    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -1.7071    2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.0482    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    1.3297    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.7052    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    0.9044    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    1.4699    2.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.2349    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    2.1926    2.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    3.1338    0.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    4.3946    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.9441   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.3368   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    3.0233   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    4.6927   -1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    5.1416   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    3.3788   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    4.5894   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    2.5816   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.6146    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    2.0150    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    3.0662    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    2.2812    2.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    0.8447    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    0.7884    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    0.1992   -1.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.4231   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.6482   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -2.0086   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -2.9465   -2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.5790   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -3.9296   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -0.9738   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.4917   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.6003   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -2.0979    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -2.6227    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -3.1419    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.4911    2.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.2851    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -4.3123    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -3.3409    0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -4.6072    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -4.4721   -3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -3.4142   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -4.8231   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.5374   -3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -3.5658   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.2910   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -0.0580   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -1.3009   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -1.3086   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -2.8252    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    1.7390   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    2.8001    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    1.2556    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    1.0115   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -0.1481    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    2.4640    3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.1399    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.7093    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    4.9075    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    4.0876    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    4.9980    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    1.7974   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    2.5970   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    2.7197   -3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    3.9133   -3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    2.2026   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    4.7406   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    5.4942   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    5.9661   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    5.5128   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    4.2939   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    0.8382    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    1.0736    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    3.0717    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    4.0866    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    2.8550    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    3.3672    3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.9883    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    1.6634    3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    0.0278   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    0.0344   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253    1.4938   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -0.2097   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -1.8899   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -2.4362   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -3.6260   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -3.6481   -3.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -1.9248   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -2.6487   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -4.3044   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -4.6534   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -3.7239   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.2970    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -3.4796    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -3.3101    3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -2.3634    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -4.1198    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.2636    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.5950    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -1.8053    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -4.4827    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -5.4619    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -4.8226    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 47  5  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 32 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 44108  1  0
 48109  1  0
 48110  1  0
 48111  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37    5   39                                                  
CONECT   39   38                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   23   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   10   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

COMPND    HMDB0251812
HETATM    1  C1  UNL     1       1.709  -3.988  -2.406  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.803  -3.014  -2.369  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.751  -1.912  -1.342  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.034  -1.124  -1.666  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.750  -2.341   0.077  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.690  -1.210   1.079  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.847  -1.707   2.260  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.513   0.048   0.853  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.901   1.330   0.760  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.228   1.705   1.450  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.342   0.904   0.866  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.182   1.470   2.927  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.906   2.235   1.377  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.848   2.193   2.659  1.00  0.00           O  
HETATM   15  N1  UNL     1       1.018   3.134   0.745  1.00  0.00           N  
HETATM   16  C12 UNL     1       0.765   4.395   1.504  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.334   2.944  -0.485  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.989   3.337  -1.752  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.035   3.023  -2.875  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.521   4.693  -1.935  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.613   5.142  -1.017  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.110   3.379  -0.454  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.279   4.589  -0.758  1.00  0.00           O  
HETATM   24  O5  UNL     1      -2.091   2.582  -0.145  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.581   1.615   0.647  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.974   2.015   2.056  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.020   3.066   2.110  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.797   2.281   2.958  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.712   0.845   0.021  1.00  0.00           C  
HETATM   30  O6  UNL     1      -4.771   0.788   0.745  1.00  0.00           O  
HETATM   31  N2  UNL     1      -3.759   0.199  -1.214  1.00  0.00           N  
HETATM   32  C24 UNL     1      -4.991   0.423  -1.994  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.843  -0.648  -1.872  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.494  -2.009  -2.169  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.555  -2.946  -2.857  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.001  -2.579  -0.882  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.637  -3.930  -1.220  1.00  0.00           C  
HETATM   38  C30 UNL     1      -1.533  -0.974  -1.299  1.00  0.00           C  
HETATM   39  O7  UNL     1      -0.627  -0.492  -2.108  1.00  0.00           O  
HETATM   40  O8  UNL     1      -1.179  -1.600  -0.228  1.00  0.00           O  
HETATM   41  C31 UNL     1      -0.478  -2.098   0.779  1.00  0.00           C  
HETATM   42  C32 UNL     1      -1.285  -2.623   1.991  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.327  -3.142   3.038  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.111  -1.491   2.505  1.00  0.00           C  
HETATM   45  C35 UNL     1       0.403  -3.285   0.451  1.00  0.00           C  
HETATM   46  O9  UNL     1      -0.250  -4.312   0.119  1.00  0.00           O  
HETATM   47  N3  UNL     1       1.794  -3.341   0.482  1.00  0.00           N  
HETATM   48  C36 UNL     1       2.353  -4.607   1.038  1.00  0.00           C  
HETATM   49  H1  UNL     1       1.654  -4.472  -3.440  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.734  -3.414  -2.383  1.00  0.00           H  
HETATM   51  H3  UNL     1       1.713  -4.823  -1.719  1.00  0.00           H  
HETATM   52  H4  UNL     1       2.997  -2.537  -3.361  1.00  0.00           H  
HETATM   53  H5  UNL     1       3.768  -3.566  -2.152  1.00  0.00           H  
HETATM   54  H6  UNL     1       1.892  -1.291  -1.562  1.00  0.00           H  
HETATM   55  H7  UNL     1       3.755  -0.058  -1.622  1.00  0.00           H  
HETATM   56  H8  UNL     1       4.389  -1.301  -2.692  1.00  0.00           H  
HETATM   57  H9  UNL     1       4.800  -1.309  -0.897  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.785  -2.825   0.172  1.00  0.00           H  
HETATM   59  H11 UNL     1       3.056   1.739  -0.265  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.386   2.800   1.233  1.00  0.00           H  
HETATM   61  H13 UNL     1       6.283   1.256   1.345  1.00  0.00           H  
HETATM   62  H14 UNL     1       5.364   1.012  -0.226  1.00  0.00           H  
HETATM   63  H15 UNL     1       5.195  -0.148   1.154  1.00  0.00           H  
HETATM   64  H16 UNL     1       4.025   2.464   3.430  1.00  0.00           H  
HETATM   65  H17 UNL     1       5.194   1.140   3.306  1.00  0.00           H  
HETATM   66  H18 UNL     1       3.481   0.709   3.273  1.00  0.00           H  
HETATM   67  H19 UNL     1       1.718   4.908   1.703  1.00  0.00           H  
HETATM   68  H20 UNL     1       0.406   4.088   2.531  1.00  0.00           H  
HETATM   69  H21 UNL     1      -0.015   4.998   1.076  1.00  0.00           H  
HETATM   70  H22 UNL     1       0.212   1.797  -0.593  1.00  0.00           H  
HETATM   71  H23 UNL     1       1.810   2.597  -1.970  1.00  0.00           H  
HETATM   72  H24 UNL     1       0.462   2.720  -3.796  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.677   3.913  -3.050  1.00  0.00           H  
HETATM   74  H26 UNL     1      -0.701   2.203  -2.549  1.00  0.00           H  
HETATM   75  H27 UNL     1       1.964   4.741  -2.981  1.00  0.00           H  
HETATM   76  H28 UNL     1       0.743   5.494  -1.969  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.275   5.966  -0.356  1.00  0.00           H  
HETATM   78  H30 UNL     1       3.513   5.513  -1.576  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.905   4.294  -0.367  1.00  0.00           H  
HETATM   80  H32 UNL     1      -1.774   0.838   0.814  1.00  0.00           H  
HETATM   81  H33 UNL     1      -3.461   1.074   2.472  1.00  0.00           H  
HETATM   82  H34 UNL     1      -4.633   3.072   1.188  1.00  0.00           H  
HETATM   83  H35 UNL     1      -3.611   4.087   2.337  1.00  0.00           H  
HETATM   84  H36 UNL     1      -4.712   2.855   2.951  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.773   3.367   3.181  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.871   1.988   2.440  1.00  0.00           H  
HETATM   87  H39 UNL     1      -1.841   1.663   3.878  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.938   0.028  -3.027  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.889   0.034  -1.436  1.00  0.00           H  
HETATM   90  H42 UNL     1      -5.225   1.494  -2.153  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.737  -0.210  -2.914  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.367  -1.890  -2.840  1.00  0.00           H  
HETATM   93  H45 UNL     1      -1.807  -2.436  -3.509  1.00  0.00           H  
HETATM   94  H46 UNL     1      -2.034  -3.626  -2.120  1.00  0.00           H  
HETATM   95  H47 UNL     1      -3.092  -3.648  -3.544  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.857  -1.925  -0.549  1.00  0.00           H  
HETATM   97  H49 UNL     1      -3.260  -2.649  -0.094  1.00  0.00           H  
HETATM   98  H50 UNL     1      -5.090  -4.304  -0.276  1.00  0.00           H  
HETATM   99  H51 UNL     1      -3.901  -4.653  -1.584  1.00  0.00           H  
HETATM  100  H52 UNL     1      -5.452  -3.724  -1.947  1.00  0.00           H  
HETATM  101  H53 UNL     1       0.165  -1.297   1.264  1.00  0.00           H  
HETATM  102  H54 UNL     1      -1.888  -3.480   1.636  1.00  0.00           H  
HETATM  103  H55 UNL     1      -0.949  -3.310   3.966  1.00  0.00           H  
HETATM  104  H56 UNL     1       0.398  -2.363   3.319  1.00  0.00           H  
HETATM  105  H57 UNL     1       0.100  -4.120   2.791  1.00  0.00           H  
HETATM  106  H58 UNL     1      -2.966  -1.264   1.854  1.00  0.00           H  
HETATM  107  H59 UNL     1      -1.490  -0.595   2.711  1.00  0.00           H  
HETATM  108  H60 UNL     1      -2.517  -1.805   3.509  1.00  0.00           H  
HETATM  109  H61 UNL     1       2.508  -4.483   2.139  1.00  0.00           H  
HETATM  110  H62 UNL     1       1.689  -5.462   0.795  1.00  0.00           H  
HETATM  111  H63 UNL     1       3.337  -4.823   0.601  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4    5   54
CONECT    4   55   56   57
CONECT    5    6   47   58
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   13   59
CONECT   10   11   12   60
CONECT   11   61   62   63
CONECT   12   64   65   66
CONECT   13   14   14   15
CONECT   15   16   17
CONECT   16   67   68   69
CONECT   17   18   22   70
CONECT   18   19   20   71
CONECT   19   72   73   74
CONECT   20   21   75   76
CONECT   21   77   78   79
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   29   80
CONECT   26   27   28   81
CONECT   27   82   83   84
CONECT   28   85   86   87
CONECT   29   30   30   31
CONECT   31   32   33
CONECT   32   88   89   90
CONECT   33   34   38   91
CONECT   34   35   36   92
CONECT   35   93   94   95
CONECT   36   37   96   97
CONECT   37   98   99  100
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   42   45  101
CONECT   42   43   44  102
CONECT   43  103  104  105
CONECT   44  106  107  108
CONECT   45   46   46   47
CONECT   47   48
CONECT   48  109  110  111
END

HMDB0251812
     RDKit          3D
Enniatin A
111111  0  0  0  0  0  0  0  0999 V2000
    1.7088   -3.9882   -2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.0142   -2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -1.9123   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   -1.1240   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -2.3407    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.2102    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -1.7071    2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.0482    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    1.3297    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.7052    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    0.9044    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    1.4699    2.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.2349    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    2.1926    2.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    3.1338    0.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    4.3946    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    2.9441   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    3.3368   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    3.0233   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    4.6927   -1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    5.1416   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    3.3788   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    4.5894   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    2.5816   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.6146    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    2.0150    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    3.0662    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    2.2812    2.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    0.8447    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    0.7884    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    0.1992   -1.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.4231   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.6482   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -2.0086   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -2.9465   -2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.5790   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -3.9296   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -0.9738   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.4917   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.6003   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -2.0979    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -2.6227    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -3.1419    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.4911    2.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.2851    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -4.3123    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -3.3409    0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -4.6072    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -4.4721   -3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -3.4142   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -4.8231   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.5374   -3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -3.5658   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.2910   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -0.0580   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -1.3009   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -1.3086   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -2.8252    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    1.7390   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    2.8001    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    1.2556    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    1.0115   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -0.1481    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    2.4640    3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.1399    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.7093    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    4.9075    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    4.0876    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    4.9980    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    1.7974   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    2.5970   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    2.7197   -3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    3.9133   -3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    2.2026   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    4.7406   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    5.4942   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    5.9661   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    5.5128   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    4.2939   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    0.8382    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    1.0736    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    3.0717    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    4.0866    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    2.8550    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    3.3672    3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.9883    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    1.6634    3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    0.0278   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    0.0344   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253    1.4938   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -0.2097   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -1.8899   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -2.4362   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -3.6260   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -3.6481   -3.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -1.9248   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -2.6487   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -4.3044   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -4.6534   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -3.7239   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.2970    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -3.4796    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -3.3101    3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -2.3634    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -4.1198    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.2636    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.5950    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -1.8053    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -4.4827    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -5.4619    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -4.8226    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 47  5  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 32 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 44108  1  0
 48109  1  0
 48110  1  0
 48111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Enniatin C	MeSH
Antibiotic 86-88	MeSH
Enniatins	MeSH
Enniatin b	MeSH

Chemical Formula

C₃₆H₆₃N₃O₉

Average Molecular Weight

681.912

Monoisotopic Molecular Weight

681.456430621

IUPAC Name

3,9,15-tris(butan-2-yl)-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

6,12,18-triisopropyl-4,10,16-trimethyl-3,9,15-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3

InChI Key

TWHBYJSVDCWICV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251812)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antibiotic (HMDB: HMDB0251812)

Biological role

antibiotic (HMDB: HMDB0251812)

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	4.6	ALOGPS
logP	6.3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	18.8	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.4 m³·mol⁻¹	ChemAxon
Polarizability	75.35 Å³	ChemAxon
Number of Rings	1	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]+	263.052	30932474
DeepCCS	[M-H]-	261.218	30932474
DeepCCS	[M-2H]-	294.461	30932474
DeepCCS	[M+Na]+	268.793	30932474
AllCCS	[M+H]+	260.3	32859911
AllCCS	[M+H-H2O]+	260.0	32859911
AllCCS	[M+NH4]+	260.6	32859911
AllCCS	[M+Na]+	260.7	32859911
AllCCS	[M-H]-	239.2	32859911
AllCCS	[M+Na-2H]-	243.8	32859911
AllCCS	[M+HCOO]-	248.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enniatin A	CCC(C)C1N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C	4118.1	Standard polar	33892256
Enniatin A	CCC(C)C1N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C	3710.6	Standard non polar	33892256
Enniatin A	CCC(C)C1N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C	3749.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin A 10V, Positive-QTOF	splash10-001i-0000009000-3a1e63c2b891741de24e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin A 20V, Positive-QTOF	splash10-001i-0000009000-3a1e63c2b891741de24e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin A 40V, Positive-QTOF	splash10-0900-2000009000-c294480a6a01e7b098f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin A 10V, Negative-QTOF	splash10-001i-0000009000-8fc314cd46bc9729aa02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin A 20V, Negative-QTOF	splash10-001i-0000009000-8fc314cd46bc9729aa02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin A 40V, Negative-QTOF	splash10-0230-0000049000-54d7a0b548e070ee95b6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309474

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 Enniatin A (HMDB0251812)

MOL for HMDB0251812 (Enniatin A)

3D MOL for HMDB0251812 (Enniatin A)

3D SDF for HMDB0251812 (Enniatin A)

3D-SDF for HMDB0251812 (Enniatin A)

PDB for HMDB0251812 (Enniatin A)

3D PDB for HMDB0251812 (Enniatin A)

SMILES for HMDB0251812 (Enniatin A)

INCHI for HMDB0251812 (Enniatin A)

Structure for HMDB0251812 (Enniatin A)

3D Structure for HMDB0251812 (Enniatin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra