MiMeDB: Showing metabocard for Fuscachelin C (MMDBc0020373)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:22:46 UTC

Update Date

2022-08-31 06:46:44 UTC

Metabolite ID

MMDBc0020373

Metabolite Identification

Common Name

Fuscachelin C

Description

Fuscachelin C 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. Fuscachelin C is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112222D          

 78 79  0  0  1  0            999 V2000
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -7.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  2  0  0  0  0
 28 12  2  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 33 27  1  0  0  0  0
 34 22  2  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 43 35  2  0  0  0  0
 44 41  2  0  0  0  0
 45 41  1  0  0  0  0
 46 42  2  0  0  0  0
 47 42  1  0  0  0  0
 48 13  1  0  0  0  0
 48 41  1  0  0  0  0
 49 14  1  0  0  0  0
 49 42  1  0  0  0  0
 50 18  1  4  0  0  0
 50 29  2  0  0  0  0
 51 19  1  4  0  0  0
 51 30  2  0  0  0  0
 52 16  1  4  0  0  0
 52 38  2  0  0  0  0
 53 17  1  4  0  0  0
 53 39  2  0  0  0  0
 23 54  1  1  0  0  0
 54 31  2  0  0  0  0
 26 55  1  6  0  0  0
 55 32  2  0  0  0  0
 24 56  1  6  0  0  0
 56 36  2  0  0  0  0
 25 57  1  1  0  0  0
 57 37  2  0  0  0  0
 58 15  1  0  0  0  0
 58 40  1  0  0  0  0
 59 20  1  0  0  0  0
 60 27  1  0  0  0  0
 61 28  1  0  0  0  0
 62 29  1  0  0  0  0
 63 30  1  0  0  0  0
 31 64  1  4  0  0  0
 32 65  1  4  0  0  0
 66 33  1  0  0  0  0
 67 34  1  0  0  0  0
 68 35  1  0  0  0  0
 36 69  1  4  0  0  0
 37 70  1  4  0  0  0
 71 38  1  0  0  0  0
 72 39  1  0  0  0  0
 73 40  2  0  0  0  0
 74 58  1  0  0  0  0
 23 75  1  6  0  0  0
 24 76  1  6  0  0  0
 25 77  1  1  0  0  0
 26 78  1  6  0  0  0
M  END


  Mrv1652305152112222D          

 78 79  0  0  1  0            999 V2000
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -7.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  2  0  0  0  0
 28 12  2  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 33 27  1  0  0  0  0
 34 22  2  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 43 35  2  0  0  0  0
 44 41  2  0  0  0  0
 45 41  1  0  0  0  0
 46 42  2  0  0  0  0
 47 42  1  0  0  0  0
 48 13  1  0  0  0  0
 48 41  1  0  0  0  0
 49 14  1  0  0  0  0
 49 42  1  0  0  0  0
 50 18  1  4  0  0  0
 50 29  2  0  0  0  0
 51 19  1  4  0  0  0
 51 30  2  0  0  0  0
 52 16  1  4  0  0  0
 52 38  2  0  0  0  0
 53 17  1  4  0  0  0
 53 39  2  0  0  0  0
 23 54  1  1  0  0  0
 54 31  2  0  0  0  0
 26 55  1  6  0  0  0
 55 32  2  0  0  0  0
 24 56  1  6  0  0  0
 56 36  2  0  0  0  0
 25 57  1  1  0  0  0
 57 37  2  0  0  0  0
 58 15  1  0  0  0  0
 58 40  1  0  0  0  0
 59 20  1  0  0  0  0
 60 27  1  0  0  0  0
 61 28  1  0  0  0  0
 62 29  1  0  0  0  0
 63 30  1  0  0  0  0
 31 64  1  4  0  0  0
 32 65  1  4  0  0  0
 66 33  1  0  0  0  0
 67 34  1  0  0  0  0
 68 35  1  0  0  0  0
 36 69  1  4  0  0  0
 37 70  1  4  0  0  0
 71 38  1  0  0  0  0
 72 39  1  0  0  0  0
 73 40  2  0  0  0  0
 74 58  1  0  0  0  0
 23 75  1  6  0  0  0
 24 76  1  6  0  0  0
 25 77  1  1  0  0  0
 26 78  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020373

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCCN(O)C(=O)[C@]([H])(CO)N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C42H62N16O16/c43-35(68)23(54-31(64)18-50-29(62)16-52-38(71)24(8-3-13-48-41(44)45)56-36(69)21-6-1-11-27(60)33(21)66)10-5-15-58(74)40(73)26(20-59)55-32(65)19-51-30(63)17-53-39(72)25(9-4-14-49-42(46)47)57-37(70)22-7-2-12-28(61)34(22)67/h1-2,6-7,11-12,23-26,59-61,66-67,74H,3-5,8-10,13-20H2,(H2,43,68)(H,50,62)(H,51,63)(H,52,71)(H,53,72)(H,54,64)(H,55,65)(H,56,69)(H,57,70)(H4,44,45,48)(H4,46,47,49)/t23-,24+,25+,26-/m0/s1

> <INCHI_KEY>
MMPMJMJQRDAXEQ-QUMGSSFMSA-N

> <FORMULA>
C42H62N16O16

> <MOLECULAR_WEIGHT>
1047.054

> <EXACT_MASS>
1046.45296998

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
103.10238964820931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanimidic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-3.87142419854182

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2883485211909558

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.856464894068972

> <JCHEM_PKA_STRONGEST_BASIC>
12.20610367396454

> <JCHEM_POLAR_SURFACE_AREA>
570.2900000000004

> <JCHEM_REFRACTIVITY>
291.55919999999975

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanimidic 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       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -31.570   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.002 -15.400   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -0.000 -26.180   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       1.334 -28.490   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       2.667 -26.180   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       4.001  -8.470   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      10.669 -20.020   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       9.336 -23.870   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      10.669 -16.940   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       9.336 -26.950   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      12.003 -13.090   0.000  0.00  0.00           N+0
HETATM   59  O   UNK     0       7.804 -14.469   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.003 -33.110   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.003 -22.330   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.336 -31.570   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.002 -29.260   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      13.337 -15.400   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   75  H   UNK     0       6.668 -11.550   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000  -4.620   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.668 -25.410   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.669 -13.860   0.000  0.00  0.00           H+0
CONECT    1    6   11                                                       
CONECT    2    7   12                                                       
CONECT    3    8   13                                                       
CONECT    4    9   14                                                       
CONECT    5   10   15                                                       
CONECT    6    1   21                                                       
CONECT    7    2   22                                                       
CONECT    8    3   24                                                       
CONECT    9    4   25                                                       
CONECT   10    5   23                                                       
CONECT   11    1   27                                                       
CONECT   12    2   28                                                       
CONECT   13    3   48                                                       
CONECT   14    4   49                                                       
CONECT   15    5   58                                                       
CONECT   16   29   52                                                       
CONECT   17   30   53                                                       
CONECT   18   31   50                                                       
CONECT   19   32   51                                                       
CONECT   20   26   59                                                       
CONECT   21    6   33   36                                                  
CONECT   22    7   34   37                                                  
CONECT   23   10   35   54   75                                             
CONECT   24    8   38   56   76                                             
CONECT   25    9   39   57   77                                             
CONECT   26   20   40   55   78                                             
CONECT   27   11   33   60                                                  
CONECT   28   12   34   61                                                  
CONECT   29   16   50   62                                                  
CONECT   30   17   51   63                                                  
CONECT   31   18   54   64                                                  
CONECT   32   19   55   65                                                  
CONECT   33   21   27   66                                                  
CONECT   34   22   28   67                                                  
CONECT   35   23   43   68                                                  
CONECT   36   21   56   69                                                  
CONECT   37   22   57   70                                                  
CONECT   38   24   52   71                                                  
CONECT   39   25   53   72                                                  
CONECT   40   26   58   73                                                  
CONECT   41   44   45   48                                                  
CONECT   42   46   47   49                                                  
CONECT   43   35                                                            
CONECT   44   41                                                            
CONECT   45   41                                                            
CONECT   46   42                                                            
CONECT   47   42                                                            
CONECT   48   13   41                                                       
CONECT   49   14   42                                                       
CONECT   50   18   29                                                       
CONECT   51   19   30                                                       
CONECT   52   16   38                                                       
CONECT   53   17   39                                                       
CONECT   54   23   31                                                       
CONECT   55   26   32                                                       
CONECT   56   24   36                                                       
CONECT   57   25   37                                                       
CONECT   58   15   40   74                                                  
CONECT   59   20                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   58                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

Synonyms

Not Available

Molecular Formula

C₄₂H₆₂N₁₆O₁₆

Average Mass

1047.054

Monoisotopic Mass

1046.45296998

IUPAC Name

(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](CCCN(O)C(=O)[C@]([H])(CO)N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1)C(O)=N

InChI Identifier

InChI=1S/C42H62N16O16/c43-35(68)23(54-31(64)18-50-29(62)16-52-38(71)24(8-3-13-48-41(44)45)56-36(69)21-6-1-11-27(60)33(21)66)10-5-15-58(74)40(73)26(20-59)55-32(65)19-51-30(63)17-53-39(72)25(9-4-14-49-42(46)47)57-37(70)22-7-2-12-28(61)34(22)67/h1-2,6-7,11-12,23-26,59-61,66-67,74H,3-5,8-10,13-20H2,(H2,43,68)(H,50,62)(H,51,63)(H,52,71)(H,53,72)(H,54,64)(H,55,65)(H,56,69)(H,57,70)(H4,44,45,48)(H4,46,47,49)/t23-,24+,25+,26-/m0/s1

InChI Key

MMPMJMJQRDAXEQ-QUMGSSFMSA-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
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Benzenoid
Vinylogous acid
Secondary carboxylic acid amide
Carboxamide group
Primary carboxylic acid amide
Guanidine
Hydroxamic acid
Carboximidamide
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Imine
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.13	ALOGPS
logP	-3.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	570.29 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	291.56 m³·mol⁻¹	ChemAxon
Polarizability	103.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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	Actinobacteria	1		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

78442849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102390328

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 Fuscachelin C (MMDBc0020373)

MOL for #<Metabolite:0x00007fdb502e8028>

3D MOL for #<Metabolite:0x00007fdb502e8028>

3D SDF for #<Metabolite:0x00007fdb502e8028>

3D-SDF for #<Metabolite:0x00007fdb502e8028>

PDB for #<Metabolite:0x00007fdb502e8028>

3D PDB for #<Metabolite:0x00007fdb502e8028>

SMILES for #<Metabolite:0x00007fdb502e8028>

INCHI for #<Metabolite:0x00007fdb502e8028>

Structure for #<Metabolite:0x00007fdb502e8028>

3D Structure for #<Metabolite:0x00007fdb502e8028>