MiMeDB: Showing metabocard for Mutacin (MMDBc0018035)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:18:18 UTC

Update Date

2022-08-31 06:43:22 UTC

Metabolite ID

MMDBc0018035

Metabolite Identification

Common Name

Mutacin

Description

Mutacin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Mutacin is a very strong basic compound (based on its pKa). While the effect Mutacin 1140 has against gram-positive bacteria are known, it remains difficult to study due to it demonstrating poor pharmacokinetics. It has activity against a broad spectrum of Gram-positive bacteria. Mutacin 1140 belongs to the epidermin subset of type Al lantibiotics.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110182D          

 74 77  0  0  0  0            999 V2000
   -3.3812   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -6.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -6.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    3.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746    4.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6681   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -7.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -6.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -6.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3825   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -2.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3825   -2.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -3.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516    3.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    3.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -2.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -1.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -6.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -3.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -7.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -3.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -3.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    0.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -4.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  2  0  0  0  0
 29 10  2  0  0  0  0
 29 27  1  0  0  0  0
 30 11  2  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
 32 12  2  0  0  0  0
 32 29  1  0  0  0  0
 33 13  2  0  0  0  0
 33 30  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 16  1  0  0  0  0
 40 20  1  0  0  0  0
 41 23  1  0  0  0  0
 42 26  1  0  0  0  0
 43 31  1  0  0  0  0
 44 35  1  0  0  0  0
 45 34  1  0  0  0  0
 46 36  1  0  0  0  0
 47 37  1  0  0  0  0
 48 42  1  0  0  0  0
 50 31  1  0  0  0  0
 51 39  2  0  0  0  0
 52 40  2  0  0  0  0
 53 49  2  0  0  0  0
 54 49  1  0  0  0  0
 55 17  1  0  0  0  0
 55 49  1  0  0  0  0
 56 21  1  0  0  0  0
 56 32  1  0  0  0  0
 57 22  1  0  0  0  0
 57 33  1  0  0  0  0
 58 23  1  4  0  0  0
 58 44  2  0  0  0  0
 59 34  1  4  0  0  0
 59 43  2  0  0  0  0
 60 35  1  4  0  0  0
 60 46  2  0  0  0  0
 61 37  1  4  0  0  0
 61 45  2  0  0  0  0
 62 36  1  4  0  0  0
 62 47  2  0  0  0  0
 63 38  1  4  0  0  0
 63 48  2  0  0  0  0
 64 41  2  0  0  0  0
 64 42  1  4  0  0  0
 65 24  2  0  0  0  0
 66 39  1  0  0  0  0
 67 40  1  0  0  0  0
 68 41  1  0  0  0  0
 69 43  1  0  0  0  0
 70 44  1  0  0  0  0
 71 45  1  0  0  0  0
 72 46  1  0  0  0  0
 73 47  1  0  0  0  0
 74 48  1  0  0  0  0
M  END


  Mrv1652305152110182D          

 74 77  0  0  0  0            999 V2000
   -3.3812   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -6.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -6.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    3.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746    4.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6681   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -7.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -6.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -6.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3825   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -2.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3825   -2.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -3.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516    3.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    3.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -2.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -1.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -6.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -3.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -7.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -3.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -3.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    0.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -4.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  2  0  0  0  0
 29 10  2  0  0  0  0
 29 27  1  0  0  0  0
 30 11  2  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
 32 12  2  0  0  0  0
 32 29  1  0  0  0  0
 33 13  2  0  0  0  0
 33 30  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 16  1  0  0  0  0
 40 20  1  0  0  0  0
 41 23  1  0  0  0  0
 42 26  1  0  0  0  0
 43 31  1  0  0  0  0
 44 35  1  0  0  0  0
 45 34  1  0  0  0  0
 46 36  1  0  0  0  0
 47 37  1  0  0  0  0
 48 42  1  0  0  0  0
 50 31  1  0  0  0  0
 51 39  2  0  0  0  0
 52 40  2  0  0  0  0
 53 49  2  0  0  0  0
 54 49  1  0  0  0  0
 55 17  1  0  0  0  0
 55 49  1  0  0  0  0
 56 21  1  0  0  0  0
 56 32  1  0  0  0  0
 57 22  1  0  0  0  0
 57 33  1  0  0  0  0
 58 23  1  4  0  0  0
 58 44  2  0  0  0  0
 59 34  1  4  0  0  0
 59 43  2  0  0  0  0
 60 35  1  4  0  0  0
 60 46  2  0  0  0  0
 61 37  1  4  0  0  0
 61 45  2  0  0  0  0
 62 36  1  4  0  0  0
 62 47  2  0  0  0  0
 63 38  1  4  0  0  0
 63 48  2  0  0  0  0
 64 41  2  0  0  0  0
 64 42  1  4  0  0  0
 65 24  2  0  0  0  0
 66 39  1  0  0  0  0
 67 40  1  0  0  0  0
 68 41  1  0  0  0  0
 69 43  1  0  0  0  0
 70 44  1  0  0  0  0
 71 45  1  0  0  0  0
 72 46  1  0  0  0  0
 73 47  1  0  0  0  0
 74 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018035

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(C=O)N=C(O)C(N=C(O)CN=C(O)C(CCC(O)=N)N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(O)=N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H69N15O10/c1-25(2)38(24-65)63-48(74)42(26(3)4)64-41(68)23-58-44(70)35(15-16-39(51)66)60-46(72)36(18-27-21-56-32-12-7-5-10-29(27)32)62-47(73)37(19-28-22-57-33-13-8-6-11-30(28)33)61-45(71)34(14-9-17-55-49(53)54)59-43(69)31(50)20-40(52)67/h5-8,10-13,21-22,24-26,31,34-38,42,56-57H,9,14-20,23,50H2,1-4H3,(H2,51,66)(H2,52,67)(H,58,70)(H,59,69)(H,60,72)(H,61,71)(H,62,73)(H,63,74)(H,64,68)(H4,53,54,55)

> <INCHI_KEY>
JAAHNENSAUIUNI-UHFFFAOYSA-N

> <FORMULA>
C49H69N15O10

> <MOLECULAR_WEIGHT>
1028.186

> <EXACT_MASS>
1027.535183482

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
109.0277433221017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-N-[({2-methyl-1-[(3-methyl-1-oxobutan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)methyl]pentanediimidic acid

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.1119379051684324

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.497916384515886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0606534106356245

> <JCHEM_PKA_STRONGEST_BASIC>
11.943141515118487

> <JCHEM_POLAR_SURFACE_AREA>
452.8600000000002

> <JCHEM_REFRACTIVITY>
304.98309999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-N-[({2-methyl-1-[(3-methyl-1-oxobutan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)methyl]pentanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -6.312  -9.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.978 -12.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.646 -11.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.980  -8.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.864   5.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.589   2.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.340   7.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.558   3.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.977  -0.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.894   4.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.095   2.776   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.846   7.611   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.034   5.065   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.311   0.247   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.980  -2.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.314  -2.063   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.357   0.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.646   2.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.312   4.097   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.644  -5.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.892   5.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.817   6.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.979  -5.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.645 -13.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.312 -11.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.646  -9.763   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.646   4.097   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.978   4.867   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.400   5.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.571   4.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.978  -4.373   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.876   6.467   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.541   5.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.644  -0.523   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.646  -2.063   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.313   1.787   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.312   2.557   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.645 -12.073   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -15.647  -2.833   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.644  -6.683   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.979  -6.683   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.313  -8.993   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.978  -2.833   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.313  -2.833   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.978   0.247   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.313   0.247   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.645   1.787   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.979  -9.763   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.024   0.247   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -6.312  -5.143   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -15.647  -4.373   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -4.978  -7.453   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       3.024   1.787   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       4.358  -0.523   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       1.690  -0.523   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -12.416   6.467   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -3.311   6.718   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -10.313  -4.373   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -3.644  -2.063   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0     -11.646  -0.523   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      -4.978   1.787   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -8.979   2.557   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -8.979 -11.303   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0     -10.313  -7.453   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      -8.979 -14.383   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -16.981  -2.063   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.311  -7.453   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.645  -7.453   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -6.312  -2.063   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -8.979  -2.063   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -6.312  -0.523   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -8.979  -0.523   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -7.645   0.247   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -7.645  -8.993   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5    7   10                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   13                                                       
CONECT    9   14   17                                                       
CONECT   10    5   29                                                       
CONECT   11    6   30                                                       
CONECT   12    7   32                                                       
CONECT   13    8   33                                                       
CONECT   14    9   34                                                       
CONECT   15   16   35                                                       
CONECT   16   15   39                                                       
CONECT   17    9   55                                                       
CONECT   18   27   36                                                       
CONECT   19   28   37                                                       
CONECT   20   31   40                                                       
CONECT   21   27   56                                                       
CONECT   22   28   57                                                       
CONECT   23   41   58                                                       
CONECT   24   38   65                                                       
CONECT   25    1    2   38                                                  
CONECT   26    3    4   42                                                  
CONECT   27   18   21   29                                                  
CONECT   28   19   22   30                                                  
CONECT   29   10   27   32                                                  
CONECT   30   11   28   33                                                  
CONECT   31   20   43   50                                                  
CONECT   32   12   29   56                                                  
CONECT   33   13   30   57                                                  
CONECT   34   14   45   59                                                  
CONECT   35   15   44   60                                                  
CONECT   36   18   46   62                                                  
CONECT   37   19   47   61                                                  
CONECT   38   24   25   63                                                  
CONECT   39   16   51   66                                                  
CONECT   40   20   52   67                                                  
CONECT   41   23   64   68                                                  
CONECT   42   26   48   64                                                  
CONECT   43   31   59   69                                                  
CONECT   44   35   58   70                                                  
CONECT   45   34   61   71                                                  
CONECT   46   36   60   72                                                  
CONECT   47   37   62   73                                                  
CONECT   48   42   63   74                                                  
CONECT   49   53   54   55                                                  
CONECT   50   31                                                            
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   49                                                            
CONECT   54   49                                                            
CONECT   55   17   49                                                       
CONECT   56   21   32                                                       
CONECT   57   22   33                                                       
CONECT   58   23   44                                                       
CONECT   59   34   43                                                       
CONECT   60   35   46                                                       
CONECT   61   37   45                                                       
CONECT   62   36   47                                                       
CONECT   63   38   48                                                       
CONECT   64   41   42                                                       
CONECT   65   24                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   43                                                            
CONECT   70   44                                                            
CONECT   71   45                                                            
CONECT   72   46                                                            
CONECT   73   47                                                            
CONECT   74   48                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

Synonyms

Not Available

Molecular Formula

C₄₉H₆₉N₁₅O₁₀

Average Mass

1028.186

Monoisotopic Mass

1027.535183482

IUPAC Name

2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-N-[({2-methyl-1-[(3-methyl-1-oxobutan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)methyl]pentanediimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(C=O)N=C(O)C(N=C(O)CN=C(O)C(CCC(O)=N)N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(O)=N)C(C)C

InChI Identifier

InChI=1S/C49H69N15O10/c1-25(2)38(24-65)63-48(74)42(26(3)4)64-41(68)23-58-44(70)35(15-16-39(51)66)60-46(72)36(18-27-21-56-32-12-7-5-10-29(27)32)62-47(73)37(19-28-22-57-33-13-8-6-11-30(28)33)61-45(71)34(14-9-17-55-49(53)54)59-43(69)31(50)20-40(52)67/h5-8,10-13,21-22,24-26,31,34-38,42,56-57H,9,14-20,23,50H2,1-4H3,(H2,51,66)(H2,52,67)(H,58,70)(H,59,69)(H,60,72)(H,61,71)(H,62,73)(H,63,74)(H,64,68)(H4,53,54,55)

InChI Key

JAAHNENSAUIUNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Arginine or derivatives
Glutamine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Triptan
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
3-alkylindole
Indole
Indole or derivatives
N-acyl-amine
Fatty acyl
Benzenoid
Substituted pyrrole
Fatty amide
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Guanidine
Carboximidamide
Azacycle
Organoheterocyclic compound
Aldehyde
Hydrocarbon derivative
Imine
Organonitrogen compound
Organic oxide
Organooxygen compound
Carbonyl group
Primary amine
Amine
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	1.49	ALOGPS
logP	2.11	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	452.86 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	304.98 m³·mol⁻¹	ChemAxon
Polarizability	109.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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
Bacteria	Firmicutes	1	Human ; Human supragingival plaque; Human subgingival plaque; Human feces; Human saliva	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

78444505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mutacin 1140

METLIN ID

Not Available

PubChem Compound

139588082

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 Mutacin (MMDBc0018035)

MOL for #<Metabolite:0x00005634bdc1f640>

3D MOL for #<Metabolite:0x00005634bdc1f640>

3D SDF for #<Metabolite:0x00005634bdc1f640>

3D-SDF for #<Metabolite:0x00005634bdc1f640>

PDB for #<Metabolite:0x00005634bdc1f640>

3D PDB for #<Metabolite:0x00005634bdc1f640>

SMILES for #<Metabolite:0x00005634bdc1f640>

INCHI for #<Metabolite:0x00005634bdc1f640>

Structure for #<Metabolite:0x00005634bdc1f640>

3D Structure for #<Metabolite:0x00005634bdc1f640>