MiMeDB: Showing metabocard for Synechocystis ferritin (MMDBc0005524)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:05:45 UTC

Update Date

2022-08-31 06:23:56 UTC

Metabolite ID

MMDBc0005524

Metabolite Identification

Common Name

Synechocystis ferritin

Description

Synechocystis ferritin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a small amount of articles have been published on Synechocystis ferritin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101052D          

 71 71  0  0  0  0            999 V2000
    6.0292   -6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    8.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    8.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    7.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    9.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -5.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824   -3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245   -0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    7.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    6.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   -4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    7.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    5.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   -3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    9.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    6.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   -3.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -1.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794   -1.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    2.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    6.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -3.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -2.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    0.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    0.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6806    0.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    3.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -2.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    7.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    5.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    0.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -2.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    8.4947    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  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 23  1  0  0  0  0
 35 15  1  0  0  0  0
 36 17  1  0  0  0  0
 37 24  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 38  1  0  0  0  0
 46 33  1  0  0  0  0
 47 19  1  0  0  0  0
 48 20  1  0  0  0  0
 49 31  1  0  0  0  0
 50 36  2  0  0  0  0
 51 24  1  4  0  0  0
 51 42  2  0  0  0  0
 52 28  1  4  0  0  0
 52 43  2  0  0  0  0
 53 29  1  4  0  0  0
 53 44  2  0  0  0  0
 54 30  1  4  0  0  0
 54 39  2  0  0  0  0
 55 33  1  4  0  0  0
 55 37  2  0  0  0  0
 56 32  1  4  0  0  0
 56 41  2  0  0  0  0
 57 34  1  4  0  0  0
 57 45  2  0  0  0  0
 58 38  1  4  0  0  0
 58 40  2  0  0  0  0
 59 21  1  0  0  0  0
 59 35  1  0  0  0  0
 59 46  1  0  0  0  0
 60 25  2  0  0  0  0
 61 36  1  0  0  0  0
 62 37  1  0  0  0  0
 63 39  1  0  0  0  0
 64 40  1  0  0  0  0
 65 41  1  0  0  0  0
 66 42  1  0  0  0  0
 67 43  1  0  0  0  0
 68 44  1  0  0  0  0
 69 45  1  0  0  0  0
 70 46  2  0  0  0  0
 71  7  1  0  0  0  0
 71 22  1  0  0  0  0
M  END


  Mrv1652305152101052D          

 71 71  0  0  0  0            999 V2000
    6.0292   -6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    8.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    8.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    7.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    9.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -5.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824   -3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245   -0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    7.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    6.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   -4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    7.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    5.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   -3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    9.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    6.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   -3.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -1.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794   -1.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    2.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    6.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -3.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -2.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    0.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    0.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6806    0.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    3.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -2.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    7.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    5.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    0.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -2.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    8.4947    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  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 23  1  0  0  0  0
 35 15  1  0  0  0  0
 36 17  1  0  0  0  0
 37 24  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 38  1  0  0  0  0
 46 33  1  0  0  0  0
 47 19  1  0  0  0  0
 48 20  1  0  0  0  0
 49 31  1  0  0  0  0
 50 36  2  0  0  0  0
 51 24  1  4  0  0  0
 51 42  2  0  0  0  0
 52 28  1  4  0  0  0
 52 43  2  0  0  0  0
 53 29  1  4  0  0  0
 53 44  2  0  0  0  0
 54 30  1  4  0  0  0
 54 39  2  0  0  0  0
 55 33  1  4  0  0  0
 55 37  2  0  0  0  0
 56 32  1  4  0  0  0
 56 41  2  0  0  0  0
 57 34  1  4  0  0  0
 57 45  2  0  0  0  0
 58 38  1  4  0  0  0
 58 40  2  0  0  0  0
 59 21  1  0  0  0  0
 59 35  1  0  0  0  0
 59 46  1  0  0  0  0
 60 25  2  0  0  0  0
 61 36  1  0  0  0  0
 62 37  1  0  0  0  0
 63 39  1  0  0  0  0
 64 40  1  0  0  0  0
 65 41  1  0  0  0  0
 66 42  1  0  0  0  0
 67 43  1  0  0  0  0
 68 44  1  0  0  0  0
 69 45  1  0  0  0  0
 70 46  2  0  0  0  0
 71  7  1  0  0  0  0
 71 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005524

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H83N13O11S/c1-26(2)23-34(43(67)52-28(5)39(63)54-30(25-60)16-17-36(50)61)57-45(69)38(27(3)4)58-40(64)29(6)53-44(68)35-15-12-21-59(35)46(70)33(14-9-11-20-48)55-37(62)24-51-42(66)32(13-8-10-19-47)56-41(65)31(49)18-22-71-7/h25-35,38H,8-24,47-49H2,1-7H3,(H2,50,61)(H,51,66)(H,52,67)(H,53,68)(H,54,63)(H,55,62)(H,56,65)(H,57,69)(H,58,64)

> <INCHI_KEY>
CRNBNAMWJPGWNJ-UHFFFAOYSA-N

> <FORMULA>
C46H83N13O11S

> <MOLECULAR_WEIGHT>
1026.31

> <EXACT_MASS>
1025.605571719

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
110.7802247926688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-N-{[(6-amino-1-{2-[(1-{[1-({1-[(1-{[4-(C-hydroxycarbonimidoyl)-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)-C-hydroxycarbonimidoyl]methyl}hexanimidic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.28695462584862397

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.537414652160779

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1135734883243176

> <JCHEM_PKA_STRONGEST_BASIC>
10.205472307783433

> <JCHEM_POLAR_SURFACE_AREA>
420.2400000000002

> <JCHEM_REFRACTIVITY>
280.54879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-N-{[(6-amino-1-{2-[(1-{[1-({1-[(1-{[4-(C-hydroxycarbonimidoyl)-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)-C-hydroxycarbonimidoyl]methyl}hexanimidic 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      11.254 -11.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.272  -9.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.290  -8.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.308  -6.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.407  -6.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.417  -1.181   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.199  15.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.271  14.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.039   2.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.041  15.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.579   2.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.580  -0.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.041  13.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.269   3.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.753  -1.251   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.010  -0.493   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.534   0.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.349  14.523   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.271  17.190   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.349   1.186   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.260   1.025   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.889  14.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.809  -9.145   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.041   7.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.473  -1.317   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.779 -10.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.814  -6.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.900  -5.711   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.386  -2.326   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.979  -1.638   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.579  13.189   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.271  11.856   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.271   3.854   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.333  -7.680   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.898  -0.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.564   2.116   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.271   6.521   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.845  -5.575   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.425  -4.247   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.862  -3.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.039  13.189   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.041  10.522   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.364  -6.536   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.404  -0.541   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.351  -5.895   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.041   2.520   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       2.041  18.524   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -4.889   1.186   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -3.349  11.856   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      16.088   3.581   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       1.271   9.188   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      13.870  -6.856   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       3.880  -2.005   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      15.455  -3.102   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       2.041   5.187   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -0.269  11.856   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       9.827  -7.360   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       7.369  -4.110   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       1.271   1.186   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      12.997   0.147   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.070   1.796   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.269   6.521   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.918  -3.926   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.832  -4.935   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.269  14.523   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       3.581  10.522   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      11.888  -5.071   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.435   0.604   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.381  -4.751   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.581   2.520   0.000  0.00  0.00           O+0
HETATM   71  S   UNK     0      -5.659  15.857   0.000  0.00  0.00           S+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   71                                                            
CONECT    8   10   13                                                       
CONECT    9   11   14                                                       
CONECT   10    8   19                                                       
CONECT   11    9   20                                                       
CONECT   12   15   21                                                       
CONECT   13    8   32                                                       
CONECT   14    9   33                                                       
CONECT   15   12   35                                                       
CONECT   16   17   30                                                       
CONECT   17   16   36                                                       
CONECT   18   22   31                                                       
CONECT   19   10   47                                                       
CONECT   20   11   48                                                       
CONECT   21   12   59                                                       
CONECT   22   18   71                                                       
CONECT   23   26   34                                                       
CONECT   24   37   51                                                       
CONECT   25   30   60                                                       
CONECT   26    1    2   23                                                  
CONECT   27    3    4   38                                                  
CONECT   28    5   39   52                                                  
CONECT   29    6   40   53                                                  
CONECT   30   16   25   54                                                  
CONECT   31   18   41   49                                                  
CONECT   32   13   42   56                                                  
CONECT   33   14   46   55                                                  
CONECT   34   23   43   57                                                  
CONECT   35   15   44   59                                                  
CONECT   36   17   50   61                                                  
CONECT   37   24   55   62                                                  
CONECT   38   27   45   58                                                  
CONECT   39   28   54   63                                                  
CONECT   40   29   58   64                                                  
CONECT   41   31   56   65                                                  
CONECT   42   32   51   66                                                  
CONECT   43   34   52   67                                                  
CONECT   44   35   53   68                                                  
CONECT   45   38   57   69                                                  
CONECT   46   33   59   70                                                  
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   31                                                            
CONECT   50   36                                                            
CONECT   51   24   42                                                       
CONECT   52   28   43                                                       
CONECT   53   29   44                                                       
CONECT   54   30   39                                                       
CONECT   55   33   37                                                       
CONECT   56   32   41                                                       
CONECT   57   34   45                                                       
CONECT   58   38   40                                                       
CONECT   59   21   35   46                                                  
CONECT   60   25                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   43                                                            
CONECT   68   44                                                            
CONECT   69   45                                                            
CONECT   70   46                                                            
CONECT   71    7   22                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END

Synonyms

Not Available

Molecular Formula

C₄₆H₈₃N₁₃O₁₁S

Average Mass

1026.31

Monoisotopic Mass

1025.605571719

IUPAC Name

6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-N-{[(6-amino-1-{2-[(1-{[1-({1-[(1-{[4-(C-hydroxycarbonimidoyl)-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)-C-hydroxycarbonimidoyl]methyl}hexanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C46H83N13O11S/c1-26(2)23-34(43(67)52-28(5)39(63)54-30(25-60)16-17-36(50)61)57-45(69)38(27(3)4)58-40(64)29(6)53-44(68)35-15-12-21-59(35)46(70)33(14-9-11-20-48)55-37(62)24-51-42(66)32(13-8-10-19-47)56-41(65)31(49)18-22-71-7/h25-35,38H,8-24,47-49H2,1-7H3,(H2,50,61)(H,51,66)(H,52,67)(H,53,68)(H,54,63)(H,55,62)(H,56,65)(H,57,69)(H,58,64)

InChI Key

CRNBNAMWJPGWNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Leucine or derivatives
Methionine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Thioether
Azacycle
Carboxylic acid derivative
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Aldehyde
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur 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	0.042 g/L	ALOGPS
logP	1.41	ALOGPS
logP	0.29	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	420.24 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	280.55 m³·mol⁻¹	ChemAxon
Polarizability	110.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
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

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

78444550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584447

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 Synechocystis ferritin (MMDBc0005524)

MOL for #<Metabolite:0x00007fdb11927c98>

3D MOL for #<Metabolite:0x00007fdb11927c98>

3D SDF for #<Metabolite:0x00007fdb11927c98>

3D-SDF for #<Metabolite:0x00007fdb11927c98>

PDB for #<Metabolite:0x00007fdb11927c98>

3D PDB for #<Metabolite:0x00007fdb11927c98>

SMILES for #<Metabolite:0x00007fdb11927c98>

INCHI for #<Metabolite:0x00007fdb11927c98>

Structure for #<Metabolite:0x00007fdb11927c98>

3D Structure for #<Metabolite:0x00007fdb11927c98>