MiMeDB: Showing metabocard for Sch 20561 (MMDBc0011025)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:00:51 UTC

Update Date

2025-10-07 16:05:48 UTC

Metabolite ID

MMDBc0011025

Metabolite Identification

Common Name

Sch 20561

Description

Sch 20561 is a cyclic dehydropeptide lactone, a chemical class known for its unique structural features and significant biological activity. This metabolite is a major component of the W-10 antifungal antibiotic, where it plays a crucial role due to its potent antifungal properties (PMID:10395275 ). The structural elucidation of Sch 20561 revealed its relationship to Sch 20562, as it serves as the aglycone of this compound, indicating a chemical transformation involving the deglucosidation of Sch 20562 to yield Sch 20561 (PMID:10395275 ). Both Sch 20561 and Sch 20562 are of considerable interest in the field of biochemistry, particularly due to their antifungal activity, which has implications for the development of new antifungal agents (PMID:10395274 ). Chemical degradation studies have further supported the assignment of the structure of Sch 20561, highlighting its significance in understanding the chemistry of cyclic dehydropeptide lactones (PMID:10395275 ). Overall, Sch 20561 exemplifies the intersection of chemistry and biology, showcasing how structural characteristics can influence biological activity.

Structure

MOL SDF PDB SMILES InChI

Sch 20561
  Mrv1652309292019152D          

 85 87  0  0  0  0            999 V2000
   14.4287    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0162    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5412    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3037    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4787    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0037    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1878    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8841    1.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    2.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171    3.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    4.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    3.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4013    2.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    3.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0601   -1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -2.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -2.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -3.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -3.2847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0171   -3.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -3.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.2530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8841   -1.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -2.8178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8122   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -2.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -5.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -5.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -5.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    0.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    3.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    4.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1468    4.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    4.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    3.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    3.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    2.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  2  0  0  0  0
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 12 85  1  1  0  0  0
 56 23  1  0  0  0  0
 67 62  1  0  0  0  0
 83 79  1  0  0  0  0
M  END

Sch 20561
  Mrv1652309292019152D          

 85 87  0  0  0  0            999 V2000
   14.4287    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0162    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5412    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3037    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4787    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0037    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1878    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8841    1.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    2.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171    3.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    4.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    3.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4013    2.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    3.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0601   -1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -2.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -2.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -3.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -3.2847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0171   -3.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -3.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.2530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8841   -1.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -2.8178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8122   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -2.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -5.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -5.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -5.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    0.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    3.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    4.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1468    4.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    4.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    3.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    3.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    2.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
 50 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 65 68  1  0  0  0  0
 40 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 33 74  1  0  0  0  0
 32 75  1  0  0  0  0
 75 76  1  1  0  0  0
 75 77  1  0  0  0  0
 28 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 24 84  1  6  0  0  0
 12 85  1  1  0  0  0
 56 23  1  0  0  0  0
 67 62  1  0  0  0  0
 83 79  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011025

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C\C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@@H](C)O)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C57H86N12O16/c1-8-11-12-13-14-15-16-17-18-19-38(73)28-45(75)62-39(9-2)52(79)68-48-34(6)85-57(84)43(27-36-29-59-31-61-36)66-56(83)49(33(5)71)69(7)46(76)30-60-50(77)41(24-25-44(58)74)64-51(78)40(10-3)63-53(80)42(26-35-20-22-37(72)23-21-35)65-54(81)47(32(4)70)67-55(48)82/h9-10,20-23,29,31-34,38,41-43,47-49,70-73H,8,11-19,24-28,30H2,1-7H3,(H2,58,74)(H,59,61)(H,60,77)(H,62,75)(H,63,80)(H,64,78)(H,65,81)(H,66,83)(H,67,82)(H,68,79)/b39-9+,40-10+/t32-,33+,34-,38-,41-,42-,43+,47-,48+,49+/m1/s1

> <INCHI_KEY>
WRRXLNFHXIMOFU-QXTPRVETSA-N

> <FORMULA>
C57H86N12O16

> <MOLECULAR_WEIGHT>
1195.383

> <EXACT_MASS>
1194.628474737

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
124.31874789990793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
-2.156924724333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.23849093347159

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495443637520552

> <JCHEM_PKA_STRONGEST_BASIC>
6.741890994846394

> <JCHEM_POLAR_SURFACE_AREA>
432.1

> <JCHEM_REFRACTIVITY>
308.8310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Sch 20561                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-20         0                                  
HETATM    1  C   UNK     0      26.934   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.164   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.624   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.854   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.314   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.544   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.004   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.234   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.694   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.924   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.384   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.614   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.074   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.304   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.074  -1.334   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.764   0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.994  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.764  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.994  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.454  -1.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.966  -2.482   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       7.684   0.000   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.144   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.951   1.528   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.384   2.960   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.479   4.206   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.567   4.814   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.292   5.187   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.899   5.843   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.386   6.131   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.482   7.668   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.151   6.035   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.616   5.559   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.916   4.734   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.898   5.920   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.970   3.611   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.712   2.262   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.095   0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.623   0.963   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.095  -0.770   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -5.712  -2.262   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -4.970  -3.611   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.216  -4.516   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.916  -4.734   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.898  -5.920   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.416  -5.664   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -2.616  -5.559   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -1.151  -6.035   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.674  -7.167   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.386  -6.131   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.899  -5.843   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.292  -5.187   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.117  -6.488   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.479  -4.206   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       5.384  -2.960   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       5.951  -1.528   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.112  -1.983   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.601  -5.260   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.249  -6.759   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.075  -4.815   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.482  -7.668   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.800  -8.521   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.180  -7.836   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.462  -8.688   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.366 -10.225   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.986 -10.910   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.704 -10.058   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -4.648 -11.077   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -7.623  -0.963   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.554   0.264   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -10.082   0.071   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -10.679  -1.349   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0     -11.013   1.297   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      -3.272   6.952   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.440   7.548   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.274   8.554   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -2.894   8.054   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       4.117   6.488   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.656   6.423   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       6.612   7.630   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0       8.056   7.093   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0       7.991   5.554   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0       6.508   5.140   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0       7.442   1.911   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      15.384   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   85                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   56                                                  
CONECT   24   23   25   84                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   78                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   75                                                  
CONECT   33   32   34   74                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   69                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   61                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   23                                                  
CONECT   57   56                                                            
CONECT   58   54   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   50   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66   62                                                       
CONECT   68   65                                                            
CONECT   69   40   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   33                                                            
CONECT   75   32   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   28   79                                                       
CONECT   79   78   80   83                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   79                                                       
CONECT   84   24                                                            
CONECT   85   12                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

Synonyms

Not Available

Molecular Formula

C₅₇H₈₆N₁₂O₁₆

Average Mass

1195.383

Monoisotopic Mass

1194.628474737

IUPAC Name

(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide

Traditional Name

(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C\C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@@H](C)O)=C/C

InChI Identifier

InChI=1S/C57H86N12O16/c1-8-11-12-13-14-15-16-17-18-19-38(73)28-45(75)62-39(9-2)52(79)68-48-34(6)85-57(84)43(27-36-29-59-31-61-36)66-56(83)49(33(5)71)69(7)46(76)30-60-50(77)41(24-25-44(58)74)64-51(78)40(10-3)63-53(80)42(26-35-20-22-37(72)23-21-35)65-54(81)47(32(4)70)67-55(48)82/h9-10,20-23,29,31-34,38,41-43,47-49,70-73H,8,11-19,24-28,30H2,1-7H3,(H2,58,74)(H,59,61)(H,60,77)(H,62,75)(H,63,80)(H,64,78)(H,65,81)(H,66,83)(H,67,82)(H,68,79)/b39-9+,40-10+/t32-,33+,34-,38-,41-,42-,43+,47-,48+,49+/m1/s1

InChI Key

WRRXLNFHXIMOFU-QXTPRVETSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Imidazole
Azole
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	2.46	ALOGPS
logP	-2.2	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	432.1 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	308.83 m³·mol⁻¹	ChemAxon
Polarizability	124.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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 urine; Human ; Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

8052593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9876915

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Sch 20561 (MMDBc0011025)

MOL for #<Metabolite:0x00007f2ac298d2c8>

3D MOL for #<Metabolite:0x00007f2ac298d2c8>

3D SDF for #<Metabolite:0x00007f2ac298d2c8>

3D-SDF for #<Metabolite:0x00007f2ac298d2c8>

PDB for #<Metabolite:0x00007f2ac298d2c8>

3D PDB for #<Metabolite:0x00007f2ac298d2c8>

SMILES for #<Metabolite:0x00007f2ac298d2c8>

INCHI for #<Metabolite:0x00007f2ac298d2c8>

Structure for #<Metabolite:0x00007f2ac298d2c8>

3D Structure for #<Metabolite:0x00007f2ac298d2c8>