Showing metabocard for Synechocystis ferritin (MMDBc0005524)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:05:45 UTC
Update Date2022-08-31 06:23:56 UTC
Metabolite IDMMDBc0005524
Metabolite Identification
Common NameSynechocystis ferritin
DescriptionSynechocystis 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
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f91f0024458>


  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
Download

3D MOL for #<Metabolite:0x00007f91f0024458>

Download
3D SDF for #<Metabolite:0x00007f91f0024458>

  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

$$$$

Download
3D-SDF for #<Metabolite:0x00007f91f0024458>
Download
PDB for #<Metabolite:0x00007f91f0024458>
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

Download
3D PDB for #<Metabolite:0x00007f91f0024458>
Download
SMILES for #<Metabolite:0x00007f91f0024458>
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
Download
INCHI for #<Metabolite:0x00007f91f0024458>
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)
Download
SynonymsNot Available
Molecular FormulaC46H83N13O11S
Average Mass1026.31
Monoisotopic Mass1025.605571719
IUPAC Name6-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 Name6-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
CAS Registry NumberNot 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 KeyCRNBNAMWJPGWNJ-UHFFFAOYSA-N