MiMeDB: Showing metabocard for BZR-cotoxin I (MMDBc0001630)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:50:24 UTC

Update Date

2022-08-31 06:18:25 UTC

Metabolite ID

MMDBc0001630

Metabolite Identification

Common Name

BZR-cotoxin I

Description

140715-94-2 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. Based on a literature review very few articles have been published on 140715-94-2.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121502D          

 68 68  0  0  0  0            999 V2000
   -1.4835   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -7.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -6.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -5.5434    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
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -7.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -6.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -2.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -5.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -4.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -5.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -4.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -5.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -4.1145    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
    3.2767   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -5.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -4.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -5.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -1.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -3.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -4.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -4.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -1.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -6.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -4.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -6.1717    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
    4.1952   -3.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -1.7751    0.0000 O   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
 20  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 22  1  0  0  0  0
 26  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 22  1  0  0  0  0
 35 26  1  0  0  0  0
 36 29  1  0  0  0  0
 37 31  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 34  1  0  0  0  0
 41 37  1  0  0  0  0
 42 32  1  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47 30  1  0  0  0  0
 48 33  1  0  0  0  0
 49 32  1  4  0  0  0
 49 41  2  0  0  0  0
 50 33  1  4  0  0  0
 50 40  2  0  0  0  0
 51 15  1  0  0  0  0
 51 30  1  0  0  0  0
 51 45  1  0  0  0  0
 52 16  1  0  0  0  0
 52 34  1  0  0  0  0
 52 43  1  0  0  0  0
 53 17  1  0  0  0  0
 53 35  1  0  0  0  0
 53 44  1  0  0  0  0
 54 18  1  0  0  0  0
 54 36  1  0  0  0  0
 54 42  1  0  0  0  0
 55 19  1  0  0  0  0
 55 37  1  0  0  0  0
 55 46  1  0  0  0  0
 56 23  1  0  0  0  0
 57 31  1  0  0  0  0
 58 40  1  0  0  0  0
 59 41  1  0  0  0  0
 60 42  2  0  0  0  0
 61 43  2  0  0  0  0
 62 44  2  0  0  0  0
 63 45  2  0  0  0  0
 64 46  2  0  0  0  0
 65 47  2  0  0  0  0
 66 48  2  0  0  0  0
 67 39  1  0  0  0  0
 67 47  1  0  0  0  0
 68 38  1  0  0  0  0
 68 48  1  0  0  0  0
M  END


  Mrv1652305142121502D          

 68 68  0  0  0  0            999 V2000
   -1.4835   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -7.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -6.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -5.5434    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
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -7.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -6.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -2.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -5.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -4.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -5.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -4.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -5.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -4.1145    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
    3.2767   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -5.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -4.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -5.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -1.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -3.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -4.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -4.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -1.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -6.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -4.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -6.1717    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
    4.1952   -3.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -1.7751    0.0000 O   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
 20  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 22  1  0  0  0  0
 26  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 22  1  0  0  0  0
 35 26  1  0  0  0  0
 36 29  1  0  0  0  0
 37 31  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 34  1  0  0  0  0
 41 37  1  0  0  0  0
 42 32  1  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
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 46 39  1  0  0  0  0
 47 30  1  0  0  0  0
 48 33  1  0  0  0  0
 49 32  1  4  0  0  0
 49 41  2  0  0  0  0
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 50 40  2  0  0  0  0
 51 15  1  0  0  0  0
 51 30  1  0  0  0  0
 51 45  1  0  0  0  0
 52 16  1  0  0  0  0
 52 34  1  0  0  0  0
 52 43  1  0  0  0  0
 53 17  1  0  0  0  0
 53 35  1  0  0  0  0
 53 44  1  0  0  0  0
 54 18  1  0  0  0  0
 54 36  1  0  0  0  0
 54 42  1  0  0  0  0
 55 19  1  0  0  0  0
 55 37  1  0  0  0  0
 55 46  1  0  0  0  0
 56 23  1  0  0  0  0
 57 31  1  0  0  0  0
 58 40  1  0  0  0  0
 59 41  1  0  0  0  0
 60 42  2  0  0  0  0
 61 43  2  0  0  0  0
 62 44  2  0  0  0  0
 63 45  2  0  0  0  0
 64 46  2  0  0  0  0
 65 47  2  0  0  0  0
 66 48  2  0  0  0  0
 67 39  1  0  0  0  0
 67 47  1  0  0  0  0
 68 38  1  0  0  0  0
 68 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001630

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C1N(C)C(=O)C(CC(C)C)N=C(O)C(C(C)O)N(C)C(=O)C(OC(=O)C(C)N(C)C(=O)C(OC(=O)C(CO)N=C(O)C(CC(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H85N7O13/c1-20-29(12)36-44(62)53(17)35(26(6)7)43(61)52(16)34(22-25(4)5)40(58)50-33(23-56)48(66)68-38(27(8)9)45(63)51(15)30(13)47(65)67-39(28(10)11)46(64)55(19)37(31(14)57)41(59)49-32(21-24(2)3)42(60)54(36)18/h24-39,56-57H,20-23H2,1-19H3,(H,49,59)(H,50,58)

> <INCHI_KEY>
NZTGVGORBGCOFL-UHFFFAOYSA-N

> <FORMULA>
C48H85N7O13

> <MOLECULAR_WEIGHT>
968.244

> <EXACT_MASS>
967.620535825

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
103.16034277386169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(butan-2-yl)-11,23-dihydroxy-24-(1-hydroxyethyl)-9-(hydroxymethyl)-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-6,15,27-tris(propan-2-yl)-1,7-dioxa-4,10,13,16,19,22,25-heptaazacycloheptacosa-10,22-diene-2,5,8,14,17,20,26-heptone

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.212763768666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.671403125001596

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.027924375015544

> <JCHEM_PKA_STRONGEST_BASIC>
1.320829727405599

> <JCHEM_POLAR_SURFACE_AREA>
259.78999999999996

> <JCHEM_REFRACTIVITY>
252.74070000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,23-dihydroxy-24-(1-hydroxyethyl)-9-(hydroxymethyl)-6,15,27-triisopropyl-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-18-(sec-butyl)-1,7-dioxa-4,10,13,16,19,22,25-heptaazacycloheptacosa-10,22-diene-2,5,8,14,17,20,26-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.769 -13.037   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.489 -14.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.862 -13.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.918  -5.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.203  -3.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.664 -11.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.974 -10.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.029  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.743  -3.377   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.305 -13.101   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.025   0.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.284  -6.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.783  -2.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.148  -6.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.134  -7.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.770  -8.527   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.688  -6.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.322 -13.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.577 -11.521   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.291  -5.883   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.844  -1.270   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.309 -13.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.471  -4.894   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.434 -10.348   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.296  -2.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.142 -12.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.757  -0.807   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.514  -7.680   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.397 -10.531   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.397  -1.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.844  -5.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.664  -9.014   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.410 -11.057   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.974  -7.680   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.117  -3.840   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.577  -3.840   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.204  -9.014   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.950 -11.057   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.434  -7.680   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.857 -10.531   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.384  -5.357   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.937  -1.797   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.217  -0.807   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       3.664  -9.014   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -3.129  -3.313   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -3.664  -6.347   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -2.124  -9.014   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       0.770 -10.067   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       5.204  -6.347   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      -5.111   0.246   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.284  -9.014   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.756  -2.850   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.974 -10.348   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.682 -12.574   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.974  -7.680   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -3.037 -11.521   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.831  -5.883   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.384  -1.270   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.485   0.710   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.669  -3.313   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   26                                                            
CONECT    8   27                                                            
CONECT    9   27                                                            
CONECT   10   28                                                            
CONECT   11   28                                                            
CONECT   12   29                                                            
CONECT   13   30                                                            
CONECT   14   31                                                            
CONECT   15   51                                                            
CONECT   16   52                                                            
CONECT   17   53                                                            
CONECT   18   54                                                            
CONECT   19   55                                                            
CONECT   20    1   29                                                       
CONECT   21   24   32                                                       
CONECT   22   25   34                                                       
CONECT   23   33   56                                                       
CONECT   24    2    3   21                                                  
CONECT   25    4    5   22                                                  
CONECT   26    6    7   35                                                  
CONECT   27    8    9   38                                                  
CONECT   28   10   11   39                                                  
CONECT   29   12   20   36                                                  
CONECT   30   13   47   51                                                  
CONECT   31   14   37   57                                                  
CONECT   32   21   42   49                                                  
CONECT   33   23   48   50                                                  
CONECT   34   22   40   52                                                  
CONECT   35   26   43   53                                                  
CONECT   36   29   44   54                                                  
CONECT   37   31   41   55                                                  
CONECT   38   27   45   68                                                  
CONECT   39   28   46   67                                                  
CONECT   40   34   50   58                                                  
CONECT   41   37   49   59                                                  
CONECT   42   32   54   60                                                  
CONECT   43   35   52   61                                                  
CONECT   44   36   53   62                                                  
CONECT   45   38   51   63                                                  
CONECT   46   39   55   64                                                  
CONECT   47   30   65   67                                                  
CONECT   48   33   66   68                                                  
CONECT   49   32   41                                                       
CONECT   50   33   40                                                       
CONECT   51   15   30   45                                                  
CONECT   52   16   34   43                                                  
CONECT   53   17   35   44                                                  
CONECT   54   18   36   42                                                  
CONECT   55   19   37   46                                                  
CONECT   56   23                                                            
CONECT   57   31                                                            
CONECT   58   40                                                            
CONECT   59   41                                                            
CONECT   60   42                                                            
CONECT   61   43                                                            
CONECT   62   44                                                            
CONECT   63   45                                                            
CONECT   64   46                                                            
CONECT   65   47                                                            
CONECT   66   48                                                            
CONECT   67   39   47                                                       
CONECT   68   38   48                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₈₅N₇O₁₃

Average Mass

968.244

Monoisotopic Mass

967.620535825

IUPAC Name

18-(butan-2-yl)-11,23-dihydroxy-24-(1-hydroxyethyl)-9-(hydroxymethyl)-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-6,15,27-tris(propan-2-yl)-1,7-dioxa-4,10,13,16,19,22,25-heptaazacycloheptacosa-10,22-diene-2,5,8,14,17,20,26-heptone

Traditional Name

11,23-dihydroxy-24-(1-hydroxyethyl)-9-(hydroxymethyl)-6,15,27-triisopropyl-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-18-(sec-butyl)-1,7-dioxa-4,10,13,16,19,22,25-heptaazacycloheptacosa-10,22-diene-2,5,8,14,17,20,26-heptone

CAS Registry Number

Not Available

SMILES

CCC(C)C1N(C)C(=O)C(CC(C)C)N=C(O)C(C(C)O)N(C)C(=O)C(OC(=O)C(C)N(C)C(=O)C(OC(=O)C(CO)N=C(O)C(CC(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C48H85N7O13/c1-20-29(12)36-44(62)53(17)35(26(6)7)43(61)52(16)34(22-25(4)5)40(58)50-33(23-56)48(66)68-38(27(8)9)45(63)51(15)30(13)47(65)67-39(28(10)11)46(64)55(19)37(31(14)57)41(59)49-32(21-24(2)3)42(60)54(36)18/h24-39,56-57H,20-23H2,1-19H3,(H,49,59)(H,50,58)

InChI Key

NZTGVGORBGCOFL-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
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.42	ALOGPS
logP	4.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	1.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	259.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	252.74 m³·mol⁻¹	ChemAxon
Polarizability	103.16 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

155428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

178562

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for BZR-cotoxin I (MMDBc0001630)

MOL for #<Metabolite:0x00007fdb0e5f7350>

3D MOL for #<Metabolite:0x00007fdb0e5f7350>

3D SDF for #<Metabolite:0x00007fdb0e5f7350>

3D-SDF for #<Metabolite:0x00007fdb0e5f7350>

PDB for #<Metabolite:0x00007fdb0e5f7350>

3D PDB for #<Metabolite:0x00007fdb0e5f7350>

SMILES for #<Metabolite:0x00007fdb0e5f7350>

INCHI for #<Metabolite:0x00007fdb0e5f7350>

Structure for #<Metabolite:0x00007fdb0e5f7350>

3D Structure for #<Metabolite:0x00007fdb0e5f7350>