MiMeDB: Showing metabocard for Fuscachelin A (MMDBc0020371)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:22:39 UTC

Update Date

2022-08-31 06:46:43 UTC

Metabolite ID

MMDBc0020371

Metabolite Identification

Common Name

Fuscachelin A

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112222D          

 77 79  0  0  1  0            999 V2000
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    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
    5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   17.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   10.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    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  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  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 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 26  1  0  0  0  0
 40 25  1  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 42  1  0  0  0  0
 47 13  1  0  0  0  0
 47 41  1  0  0  0  0
 48 14  1  0  0  0  0
 48 42  1  0  0  0  0
 49 18  1  4  0  0  0
 49 29  2  0  0  0  0
 50 19  1  4  0  0  0
 50 30  2  0  0  0  0
 51 16  1  4  0  0  0
 51 37  2  0  0  0  0
 52 17  1  4  0  0  0
 52 38  2  0  0  0  0
 25 53  1  6  0  0  0
 53 31  2  0  0  0  0
 26 54  1  1  0  0  0
 54 32  2  0  0  0  0
 23 55  1  6  0  0  0
 55 35  2  0  0  0  0
 24 56  1  6  0  0  0
 56 36  2  0  0  0  0
 57 15  1  0  0  0  0
 57 39  1  0  0  0  0
 58 27  1  0  0  0  0
 59 28  1  0  0  0  0
 60 29  1  0  0  0  0
 61 30  1  0  0  0  0
 31 62  1  4  0  0  0
 32 63  1  4  0  0  0
 64 33  1  0  0  0  0
 65 34  1  0  0  0  0
 35 66  1  4  0  0  0
 36 67  1  4  0  0  0
 68 37  1  0  0  0  0
 69 38  1  0  0  0  0
 70 39  2  0  0  0  0
 71 40  2  0  0  0  0
 72 57  1  0  0  0  0
 73 20  1  0  0  0  0
 73 40  1  0  0  0  0
 23 74  1  6  0  0  0
 24 75  1  6  0  0  0
 25 76  1  6  0  0  0
 26 77  1  6  0  0  0
M  END


  Mrv1652305152112222D          

 77 79  0  0  1  0            999 V2000
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    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
    5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   17.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   10.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    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  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  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 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 26  1  0  0  0  0
 40 25  1  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 42  1  0  0  0  0
 47 13  1  0  0  0  0
 47 41  1  0  0  0  0
 48 14  1  0  0  0  0
 48 42  1  0  0  0  0
 49 18  1  4  0  0  0
 49 29  2  0  0  0  0
 50 19  1  4  0  0  0
 50 30  2  0  0  0  0
 51 16  1  4  0  0  0
 51 37  2  0  0  0  0
 52 17  1  4  0  0  0
 52 38  2  0  0  0  0
 25 53  1  6  0  0  0
 53 31  2  0  0  0  0
 26 54  1  1  0  0  0
 54 32  2  0  0  0  0
 23 55  1  6  0  0  0
 55 35  2  0  0  0  0
 24 56  1  6  0  0  0
 56 36  2  0  0  0  0
 57 15  1  0  0  0  0
 57 39  1  0  0  0  0
 58 27  1  0  0  0  0
 59 28  1  0  0  0  0
 60 29  1  0  0  0  0
 61 30  1  0  0  0  0
 31 62  1  4  0  0  0
 32 63  1  4  0  0  0
 64 33  1  0  0  0  0
 65 34  1  0  0  0  0
 35 66  1  4  0  0  0
 36 67  1  4  0  0  0
 68 37  1  0  0  0  0
 69 38  1  0  0  0  0
 70 39  2  0  0  0  0
 71 40  2  0  0  0  0
 72 57  1  0  0  0  0
 73 20  1  0  0  0  0
 73 40  1  0  0  0  0
 23 74  1  6  0  0  0
 24 75  1  6  0  0  0
 25 76  1  6  0  0  0
 26 77  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020371

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CCCNC(N)=N)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=NCC(O)=NCC(O)=N[C@@]1([H])CCCN(O)C(=O)[C@]([H])(COC1=O)N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H59N15O16/c43-41(44)47-13-3-8-23(55-35(66)21-6-1-11-27(58)33(21)64)37(68)51-16-29(60)49-18-31(62)53-25-10-5-15-57(72)39(70)26(20-73-40(25)71)54-32(63)19-50-30(61)17-52-38(69)24(9-4-14-48-42(45)46)56-36(67)22-7-2-12-28(59)34(22)65/h1-2,6-7,11-12,23-26,58-59,64-65,72H,3-5,8-10,13-20H2,(H,49,60)(H,50,61)(H,51,68)(H,52,69)(H,53,62)(H,54,63)(H,55,66)(H,56,67)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
JCLPEMGCTLBLJE-XPGKHFPBSA-N

> <FORMULA>
C42H59N15O16

> <MOLECULAR_WEIGHT>
1030.023

> <EXACT_MASS>
1029.42642088

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
101.53283762585852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-carbamimidamido-N-{[({[(3S,9S)-9-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}pentanimidic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-3.1984129330607702

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2629165716631103

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8176968013404458

> <JCHEM_PKA_STRONGEST_BASIC>
12.206103675829421

> <JCHEM_POLAR_SURFACE_AREA>
532.2800000000002

> <JCHEM_REFRACTIVITY>
275.30819999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-carbamimidamido-N-{[({[(3S,9S)-9-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}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      14.670  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  30.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  32.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  26.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  34.650   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      10.669  35.420   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      13.337  35.420   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      16.004  10.780   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      12.003  33.110   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      14.670   8.470   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       4.001  25.410   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       8.002  13.860   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       6.668  28.490   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       5.335  21.560   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       9.336  17.710   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      10.669  27.720   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       9.336  20.790   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0      13.337  21.560   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.668  25.410   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668  23.870   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.669  23.100   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336  25.410   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.002  26.180   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.471  19.859   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      10.669  20.020   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   74  H   UNK     0       8.002  29.260   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.336  10.010   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.002  21.560   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.002  16.940   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   23                                                       
CONECT    9    4   24                                                       
CONECT   10    5   25                                                       
CONECT   11    1   27                                                       
CONECT   12    2   28                                                       
CONECT   13    3   47                                                       
CONECT   14    4   48                                                       
CONECT   15    5   57                                                       
CONECT   16   29   51                                                       
CONECT   17   30   52                                                       
CONECT   18   31   49                                                       
CONECT   19   32   50                                                       
CONECT   20   26   73                                                       
CONECT   21    6   33   35                                                  
CONECT   22    7   34   36                                                  
CONECT   23    8   37   55   74                                             
CONECT   24    9   38   56   75                                             
CONECT   25   10   40   53   76                                             
CONECT   26   20   39   54   77                                             
CONECT   27   11   33   58                                                  
CONECT   28   12   34   59                                                  
CONECT   29   16   49   60                                                  
CONECT   30   17   50   61                                                  
CONECT   31   18   53   62                                                  
CONECT   32   19   54   63                                                  
CONECT   33   21   27   64                                                  
CONECT   34   22   28   65                                                  
CONECT   35   21   55   66                                                  
CONECT   36   22   56   67                                                  
CONECT   37   23   51   68                                                  
CONECT   38   24   52   69                                                  
CONECT   39   26   57   70                                                  
CONECT   40   25   71   73                                                  
CONECT   41   43   44   47                                                  
CONECT   42   45   46   48                                                  
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   42                                                            
CONECT   47   13   41                                                       
CONECT   48   14   42                                                       
CONECT   49   18   29                                                       
CONECT   50   19   30                                                       
CONECT   51   16   37                                                       
CONECT   52   17   38                                                       
CONECT   53   25   31                                                       
CONECT   54   26   32                                                       
CONECT   55   23   35                                                       
CONECT   56   24   36                                                       
CONECT   57   15   39   72                                                  
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   57                                                            
CONECT   73   20   40                                                       
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

Synonyms

Not Available

Molecular Formula

C₄₂H₅₉N₁₅O₁₆

Average Mass

1030.023

Monoisotopic Mass

1029.42642088

IUPAC Name

(2R)-5-carbamimidamido-N-{[({[(3S,9S)-9-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}pentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](CCCNC(N)=N)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=NCC(O)=NCC(O)=N[C@@]1([H])CCCN(O)C(=O)[C@]([H])(COC1=O)N=C(O)CN=C(O)CN=C(O)[C@@]([H])(CCCNC(N)=N)N=C(O)C1=C(O)C(O)=CC=C1

InChI Identifier

InChI=1S/C42H59N15O16/c43-41(44)47-13-3-8-23(55-35(66)21-6-1-11-27(58)33(21)64)37(68)51-16-29(60)49-18-31(62)53-25-10-5-15-57(72)39(70)26(20-73-40(25)71)54-32(63)19-50-30(61)17-52-38(69)24(9-4-14-48-42(45)46)56-36(67)22-7-2-12-28(59)34(22)65/h1-2,6-7,11-12,23-26,58-59,64-65,72H,3-5,8-10,13-20H2,(H,49,60)(H,50,61)(H,51,68)(H,52,69)(H,53,62)(H,54,63)(H,55,66)(H,56,67)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1

InChI Key

JCLPEMGCTLBLJE-XPGKHFPBSA-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
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Catechol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid ester
Lactone
Guanidine
Hydroxamic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Imine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	0.19	ALOGPS
logP	-3.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	532.28 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	275.31 m³·mol⁻¹	ChemAxon
Polarizability	101.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

78442847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60166555

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 A (MMDBc0020371)

MOL for #<Metabolite:0x00007fdb51bbb6e0>

3D MOL for #<Metabolite:0x00007fdb51bbb6e0>

3D SDF for #<Metabolite:0x00007fdb51bbb6e0>

3D-SDF for #<Metabolite:0x00007fdb51bbb6e0>

PDB for #<Metabolite:0x00007fdb51bbb6e0>

3D PDB for #<Metabolite:0x00007fdb51bbb6e0>

SMILES for #<Metabolite:0x00007fdb51bbb6e0>

INCHI for #<Metabolite:0x00007fdb51bbb6e0>

Structure for #<Metabolite:0x00007fdb51bbb6e0>

3D Structure for #<Metabolite:0x00007fdb51bbb6e0>