NP-MRD: Showing NP-Card for (3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (NP0191359)

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Record Information

Version

2.0

Created at

2022-09-04 08:17:32 UTC

Updated at

2022-09-04 08:17:32 UTC

NP-MRD ID

NP0191359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Description

Enniatin G 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. (3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is found in Torrubiella hemipterigena. Based on a literature review very few articles have been published on Enniatin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210172D          

 47 47  0  0  1  0            999 V2000
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   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
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 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  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

108108  0  0  0  0  0  0  0  0999 V2000
    6.0935    0.0052   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    0.3985   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    0.9410   -2.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    1.5252   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.9790   -1.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8595    0.8688   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.2220   -2.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -0.2342   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -1.2334    0.1966 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9860   -1.3923    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -2.5407    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.6865    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -2.5197   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6813   -3.5179   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -3.2710   -1.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0753   -4.5279   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -4.6089    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -5.6834   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -2.0396   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -1.0774   -2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -2.0763   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -1.4223    0.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3924   -2.3513    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -3.0901    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -1.4788    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -0.4692    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608   -0.9878    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    0.9388    0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    1.7394    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.6245   -0.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6148    1.7722   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    2.7739   -2.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    2.7397   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    4.1850   -2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    2.7571    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    3.8624    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3658    2.3847    1.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8472    2.6264    2.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    2.3308    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    4.0456    3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    3.2506    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4344    4.0814    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.0956   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.0684   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    0.6683   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -0.4438   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066    0.7725   -3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    1.9945   -2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.3376   -3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.2727    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2931   -1.2292    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.4885    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.2981    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -3.4874    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4613    4.6673    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    4.5203    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0839    3.7393    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    5.0756    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    4.2031   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5 46  1  0
 46 47  1  0
 46 44  1  0
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 40 39  1  0
 39 37  1  0
 37 38  2  0
 37 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 32 30  1  0
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 30 28  1  0
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 28 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
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 17 18  1  0
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 17 15  1  0
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 15 13  1  0
 13 14  2  0
 13  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
  6  5  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  6
 47106  1  0
 47107  1  0
 47108  1  0
 40 98  1  6
 32 88  1  6
 33 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 24 77  1  1
 17 69  1  6
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 20 76  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
  9 58  1  1
 10 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
M  END


  Mrv1652309042210172D          

 47 47  0  0  1  0            999 V2000
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   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
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 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  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H61N3O9/c1-18(2)16-24-33(42)45-27(21(7)8)30(39)36(13)25(17-19(3)4)34(43)46-29(23(11)12)32(41)38(15)26(20(5)6)35(44)47-28(22(9)10)31(40)37(24)14/h18-29H,16-17H2,1-15H3/t24-,25-,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
JTTUGNJUGZGBIW-JECXECMZSA-N

> <FORMULA>
C35H61N3O9

> <MOLECULAR_WEIGHT>
667.885

> <EXACT_MASS>
667.440780556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
72.84284340560498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.697597223000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.28085802460074

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.8034728953059

> <JCHEM_PKA_STRONGEST_BASIC>
-5.569071038293644

> <JCHEM_POLAR_SURFACE_AREA>
139.82999999999998

> <JCHEM_REFRACTIVITY>
175.95470000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,18R)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.620  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.620  -2.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.080  -5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.390  -6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.080  -8.002   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.770  -6.668   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.770  -9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000 -10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.540 -10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.770 -12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.310  -9.336   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.310  -6.668   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.160  -5.335   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       3.850  -4.001   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    5   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₁N₃O₉

Average Mass

667.8850 Da

Monoisotopic Mass

667.44078 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C35H61N3O9/c1-18(2)16-24-33(42)45-27(21(7)8)30(39)36(13)25(17-19(3)4)34(43)46-29(23(11)12)32(41)38(15)26(20(5)6)35(44)47-28(22(9)10)31(40)37(24)14/h18-29H,16-17H2,1-15H3/t24-,25-,26-,27+,28+,29+/m0/s1

InChI Key

JTTUGNJUGZGBIW-JECXECMZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
[Torrubiella] hemipterigena	LOTUS Database	35616633

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2280009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3010887

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (NP0191359)

MOL for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D MOL for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D SDF for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D-SDF for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

PDB for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D PDB for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

SMILES for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

INCHI for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

Structure for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D Structure for NP0191359 ((3s,6r,9s,12r,15s,18r)-3,6,12,18-tetraisopropyl-4,10,16-trimethyl-9,15-bis(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)