MiMeDB: Showing metabocard for Mycobacterium leprae ferritin (MMDBc0008489)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:19:52 UTC

Update Date

2022-08-31 06:28:39 UTC

Metabolite ID

MMDBc0008489

Metabolite Identification

Common Name

Mycobacterium leprae ferritin

Description

Mycobacterium leprae ferritin 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. Based on a literature review a small amount of articles have been published on Mycobacterium leprae ferritin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103192D          

 78 78  0  0  0  0            999 V2000
    5.4242    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -4.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349   -2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394   -1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387    0.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634   -3.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -2.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -2.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -3.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -2.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -1.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -1.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -1.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    2.5613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 18  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28 14  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 36 22  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 26  1  0  0  0  0
 40 28  1  0  0  0  0
 41 30  1  0  0  0  0
 42 29  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 34  1  0  0  0  0
 46 39  1  0  0  0  0
 47 33  1  0  0  0  0
 49 28  1  0  0  0  0
 50 35  2  0  0  0  0
 51 48  2  0  0  0  0
 52 48  1  0  0  0  0
 53 15  1  0  0  0  0
 53 48  1  0  0  0  0
 54 22  1  4  0  0  0
 54 41  2  0  0  0  0
 55 27  1  4  0  0  0
 55 42  2  0  0  0  0
 56 33  1  4  0  0  0
 56 36  2  0  0  0  0
 57 30  1  4  0  0  0
 57 40  2  0  0  0  0
 58 29  1  4  0  0  0
 58 43  2  0  0  0  0
 59 32  1  4  0  0  0
 59 45  2  0  0  0  0
 60 31  1  4  0  0  0
 60 46  2  0  0  0  0
 61 39  1  4  0  0  0
 61 44  2  0  0  0  0
 62 16  1  0  0  0  0
 62 34  1  0  0  0  0
 62 47  1  0  0  0  0
 63 23  2  0  0  0  0
 64 35  1  0  0  0  0
 65 36  1  0  0  0  0
 66 37  2  0  0  0  0
 67 37  1  0  0  0  0
 68 38  2  0  0  0  0
 69 38  1  0  0  0  0
 70 40  1  0  0  0  0
 71 41  1  0  0  0  0
 72 42  1  0  0  0  0
 73 43  1  0  0  0  0
 74 44  1  0  0  0  0
 75 45  1  0  0  0  0
 76 46  1  0  0  0  0
 77 47  2  0  0  0  0
 78  7  1  0  0  0  0
 78 17  1  0  0  0  0
M  END


  Mrv1652305152103192D          

 78 78  0  0  0  0            999 V2000
    5.4242    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -4.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349   -2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394   -1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387    0.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634   -3.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -2.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -2.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -3.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -2.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -1.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -1.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -1.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    2.5613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 18  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28 14  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 36 22  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 26  1  0  0  0  0
 40 28  1  0  0  0  0
 41 30  1  0  0  0  0
 42 29  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 34  1  0  0  0  0
 46 39  1  0  0  0  0
 47 33  1  0  0  0  0
 49 28  1  0  0  0  0
 50 35  2  0  0  0  0
 51 48  2  0  0  0  0
 52 48  1  0  0  0  0
 53 15  1  0  0  0  0
 53 48  1  0  0  0  0
 54 22  1  4  0  0  0
 54 41  2  0  0  0  0
 55 27  1  4  0  0  0
 55 42  2  0  0  0  0
 56 33  1  4  0  0  0
 56 36  2  0  0  0  0
 57 30  1  4  0  0  0
 57 40  2  0  0  0  0
 58 29  1  4  0  0  0
 58 43  2  0  0  0  0
 59 32  1  4  0  0  0
 59 45  2  0  0  0  0
 60 31  1  4  0  0  0
 60 46  2  0  0  0  0
 61 39  1  4  0  0  0
 61 44  2  0  0  0  0
 62 16  1  0  0  0  0
 62 34  1  0  0  0  0
 62 47  1  0  0  0  0
 63 23  2  0  0  0  0
 64 35  1  0  0  0  0
 65 36  1  0  0  0  0
 66 37  2  0  0  0  0
 67 37  1  0  0  0  0
 68 38  2  0  0  0  0
 69 38  1  0  0  0  0
 70 40  1  0  0  0  0
 71 41  1  0  0  0  0
 72 42  1  0  0  0  0
 73 43  1  0  0  0  0
 74 44  1  0  0  0  0
 75 45  1  0  0  0  0
 76 46  1  0  0  0  0
 77 47  2  0  0  0  0
 78  7  1  0  0  0  0
 78 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008489

> <DATABASE_NAME>
MIME

> <SMILES>
CSCCC(N)C(O)=NC(CCC(O)=N)C(O)=NCC(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=NC(CC(O)=O)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CCCNC(N)=N)C(O)=NC(CC(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H82N14O15S/c1-24(2)18-27(23-63)55-42(72)29(10-8-15-53-48(51)52)58-43(73)31(19-25(3)4)60-46(76)39(26(5)6)61-44(74)32(20-37(66)67)59-45(75)34-11-9-16-62(34)47(77)33(21-38(68)69)56-36(65)22-54-41(71)30(12-13-35(50)64)57-40(70)28(49)14-17-78-7/h23-34,39H,8-22,49H2,1-7H3,(H2,50,64)(H,54,71)(H,55,72)(H,56,65)(H,57,70)(H,58,73)(H,59,75)(H,60,76)(H,61,74)(H,66,67)(H,68,69)(H4,51,52,53)

> <INCHI_KEY>
QUOZVRXORPMWDL-UHFFFAOYSA-N

> <FORMULA>
C48H82N14O15S

> <MOLECULAR_WEIGHT>
1127.33

> <EXACT_MASS>
1126.58047917

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
119.07764726992527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxyethylidene}amino)-4-[2-({1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-carboxyethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-4-oxobutanoic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.22070889521283776

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.236321167305591

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8274378380010106

> <JCHEM_PKA_STRONGEST_BASIC>
11.925072284413192

> <JCHEM_POLAR_SURFACE_AREA>
504.7000000000002

> <JCHEM_REFRACTIVITY>
305.09459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxyethylidene}amino)-4-[2-({1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-carboxyethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-4-oxobutanoic 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      10.125   2.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.791   0.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.460 -10.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.792 -10.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.125 -10.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.458 -10.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.919   6.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.793  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.456  -8.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.460  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.962  -7.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.216  -3.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.681  -3.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.423   2.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.127  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.314  -6.829   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.743   3.751   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.459   0.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.126  -8.621   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.124  -4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.389  -2.196   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.822  -5.287   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.125  -1.691   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.125   1.389   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.126 -10.161   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.791 -10.161   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.459  -0.921   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.568   1.214   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.126  -4.001   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.072  -2.829   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.792  -7.851   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.124  -5.541   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.069  -3.702   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.123  -6.311   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.825  -4.414   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.678  -4.257   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.458  -3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.853  -1.720   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.791  -8.621   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.247  -0.293   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.607  -3.305   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.792  -3.231   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.792  -6.311   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.458  -6.311   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.457  -5.541   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.125  -7.851   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.396  -4.178   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.795  -3.231   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -9.032   1.690   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -11.505  -5.921   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      20.795  -1.691   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      22.128  -4.001   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      19.461  -4.001   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      -6.287  -4.812   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      12.792  -1.691   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -2.213  -4.733   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -8.392  -1.323   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      14.126  -5.541   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       4.790  -6.311   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      11.459  -8.621   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       7.458  -7.851   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       0.716  -5.685   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       8.791  -0.921   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -13.290  -3.938   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.998  -2.751   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.458  -1.691   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.791  -4.001   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -3.174  -0.214   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.385  -1.881   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.783  -0.768   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -5.463  -2.275   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.459  -4.001   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      11.459  -5.541   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.791  -5.541   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       3.457  -4.001   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.125  -6.311   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.540  -3.148   0.000  0.00  0.00           O+0
HETATM   78  S   UNK     0      -5.599   4.781   0.000  0.00  0.00           S+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   26                                                            
CONECT    7   78                                                            
CONECT    8   10   15                                                       
CONECT    9   11   16                                                       
CONECT   10    8   29                                                       
CONECT   11    9   34                                                       
CONECT   12   13   30                                                       
CONECT   13   12   35                                                       
CONECT   14   17   28                                                       
CONECT   15    8   53                                                       
CONECT   16    9   62                                                       
CONECT   17   14   78                                                       
CONECT   18   24   27                                                       
CONECT   19   25   31                                                       
CONECT   20   32   37                                                       
CONECT   21   33   38                                                       
CONECT   22   36   54                                                       
CONECT   23   27   63                                                       
CONECT   24    1    2   18                                                  
CONECT   25    3    4   19                                                  
CONECT   26    5    6   39                                                  
CONECT   27   18   23   55                                                  
CONECT   28   14   40   49                                                  
CONECT   29   10   42   58                                                  
CONECT   30   12   41   57                                                  
CONECT   31   19   43   60                                                  
CONECT   32   20   44   59                                                  
CONECT   33   21   47   56                                                  
CONECT   34   11   45   62                                                  
CONECT   35   13   50   64                                                  
CONECT   36   22   56   65                                                  
CONECT   37   20   66   67                                                  
CONECT   38   21   68   69                                                  
CONECT   39   26   46   61                                                  
CONECT   40   28   57   70                                                  
CONECT   41   30   54   71                                                  
CONECT   42   29   55   72                                                  
CONECT   43   31   58   73                                                  
CONECT   44   32   61   74                                                  
CONECT   45   34   59   75                                                  
CONECT   46   39   60   76                                                  
CONECT   47   33   62   77                                                  
CONECT   48   51   52   53                                                  
CONECT   49   28                                                            
CONECT   50   35                                                            
CONECT   51   48                                                            
CONECT   52   48                                                            
CONECT   53   15   48                                                       
CONECT   54   22   41                                                       
CONECT   55   27   42                                                       
CONECT   56   33   36                                                       
CONECT   57   30   40                                                       
CONECT   58   29   43                                                       
CONECT   59   32   45                                                       
CONECT   60   31   46                                                       
CONECT   61   39   44                                                       
CONECT   62   16   34   47                                                  
CONECT   63   23                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   38                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   43                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
CONECT   77   47                                                            
CONECT   78    7   17                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₈₂N₁₄O₁₅S

Average Mass

1127.33

Monoisotopic Mass

1126.58047917

IUPAC Name

3-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxyethylidene}amino)-4-[2-({1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-carboxyethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-4-oxobutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(O)=NC(CCC(O)=N)C(O)=NCC(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=NC(CC(O)=O)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CCCNC(N)=N)C(O)=NC(CC(C)C)C=O

InChI Identifier

InChI=1S/C48H82N14O15S/c1-24(2)18-27(23-63)55-42(72)29(10-8-15-53-48(51)52)58-43(73)31(19-25(3)4)60-46(76)39(26(5)6)61-44(74)32(20-37(66)67)59-45(75)34-11-9-16-62(34)47(77)33(21-38(68)69)56-36(65)22-54-41(71)30(12-13-35(50)64)57-40(70)28(49)14-17-78-7/h23-34,39H,8-22,49H2,1-7H3,(H2,50,64)(H,54,71)(H,55,72)(H,56,65)(H,57,70)(H,58,73)(H,59,75)(H,60,76)(H,61,74)(H,66,67)(H,68,69)(H4,51,52,53)

InChI Key

QUOZVRXORPMWDL-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
Leucine or derivatives
Aspartic acid or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Branched fatty acid
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Amino acid
Guanidine
Primary carboxylic acid amide
Secondary carboxylic acid amide
Thioether
Carboximidamide
Sulfenyl compound
Dialkylthioether
Organoheterocyclic compound
Carboxylic acid
Azacycle
Amine
Imine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Aldehyde
Organosulfur compound
Primary amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	0.03	ALOGPS
logP	0.22	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	11.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	504.7 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	305.09 m³·mol⁻¹	ChemAxon
Polarizability	119.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces	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

78444561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585318

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 Mycobacterium leprae ferritin (MMDBc0008489)

MOL for #<Metabolite:0x00007f46a5702ea0>

3D MOL for #<Metabolite:0x00007f46a5702ea0>

3D SDF for #<Metabolite:0x00007f46a5702ea0>

3D-SDF for #<Metabolite:0x00007f46a5702ea0>

PDB for #<Metabolite:0x00007f46a5702ea0>

3D PDB for #<Metabolite:0x00007f46a5702ea0>

SMILES for #<Metabolite:0x00007f46a5702ea0>

INCHI for #<Metabolite:0x00007f46a5702ea0>

Structure for #<Metabolite:0x00007f46a5702ea0>

3D Structure for #<Metabolite:0x00007f46a5702ea0>