MiMeDB: Showing metabocard for Glomerella cingulata peptide (MMDBc0016408)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:03:44 UTC

Update Date

2022-08-31 06:40:58 UTC

Metabolite ID

MMDBc0016408

Metabolite Identification

Common Name

Glomerella cingulata peptide

Description

Glomerella cingulata peptide belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Glomerella cingulata peptide is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109032D          

 94 99  0  0  0  0            999 V2000
    0.0000    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5841    1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7994    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7556    2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1425    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2849   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1133   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7156   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3579    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6718   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3287   -1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601    3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2086    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    2.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    8.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    7.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4456    0.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7886    2.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    2.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624    3.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    5.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863    1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5186    4.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    4.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23  9  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 24  1  0  0  0  0
 37 10  2  0  0  0  0
 37 11  1  0  0  0  0
 37 25  1  0  0  0  0
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 38 28  1  0  0  0  0
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 39 26  1  0  0  0  0
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 93 64  2  0  0  0  0
 94 64  1  0  0  0  0
M  END


  Mrv1652305152109032D          

 94 99  0  0  0  0            999 V2000
    0.0000    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5841    1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7994    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7556    2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1425    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8871   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7156   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3579    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6718   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3287   -1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    8.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    7.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4456    0.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7886    2.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    2.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624    3.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    5.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863    1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5186    4.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    4.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
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 14  9  1  0  0  0  0
 19 15  1  0  0  0  0
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 23  9  1  0  0  0  0
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 72 44  1  4  0  0  0
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 85 56  1  0  0  0  0
 86 57  1  0  0  0  0
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 88 59  1  0  0  0  0
 89 60  1  0  0  0  0
 90 61  1  0  0  0  0
 91 62  1  0  0  0  0
 92 63  2  0  0  0  0
 93 64  2  0  0  0  0
 94 64  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016408

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CC(N=C(O)C(CC(O)=N)N=C(O)CN=C(O)C(CC1=CN=CN1)N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CO)N=C(O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(O)=NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C64H80N14O16/c1-36(2)24-44(57(86)76-50(64(93)94)28-38-12-7-4-8-13-38)72-60(89)48(30-53(66)82)71-55(84)33-68-56(85)47(29-41-32-67-35-69-41)74-62(91)52-14-9-23-78(52)63(92)49(27-40-17-21-43(81)22-18-40)75-61(90)51(34-79)77-59(88)46(25-37-10-5-3-6-11-37)73-58(87)45(70-54(83)31-65)26-39-15-19-42(80)20-16-39/h3-8,10-13,15-22,32,35-36,44-52,79-81H,9,14,23-31,33-34,65H2,1-2H3,(H2,66,82)(H,67,69)(H,68,85)(H,70,83)(H,71,84)(H,72,89)(H,73,87)(H,74,91)(H,75,90)(H,76,86)(H,77,88)(H,93,94)

> <INCHI_KEY>
JSEWQMOGZUHFOF-UHFFFAOYSA-N

> <FORMULA>
C64H80N14O16

> <MOLECULAR_WEIGHT>
1301.426

> <EXACT_MASS>
1300.587672552

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
131.9719585960862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[2-({2-[(2-{[(1-{2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
5.393053570666663

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.13970049815826

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.735884503326325

> <JCHEM_POLAR_SURFACE_AREA>
510.39000000000016

> <JCHEM_REFRACTIVITY>
350.87889999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2-({2-[(2-{[(1-{2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoic 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       0.000   5.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.757   3.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -0.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.292   2.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.077   4.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   1.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -1.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.231   4.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.148   3.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.933   5.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   1.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -0.460   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.755   5.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.332  -1.727   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.723  -1.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.145   2.949   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.360   0.967   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.012  -3.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.402  -2.679   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.289   1.919   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.505  -0.063   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.771   4.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   5.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.324   6.359   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.507   0.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.536   3.504   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   1.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  11.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  11.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.074   3.901   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.755  13.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.426   8.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.771  15.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.468   5.329   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   1.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.187  -0.697   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.680   2.473   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  12.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -15.547  -3.709   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.969   0.413   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   6.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.363   1.840   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.859   5.883   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  10.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  10.320   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.856   5.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668   3.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.105   7.468   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001   6.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  12.630   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.754   2.395   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  11.090   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335   5.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -15.683   3.347   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.715   6.914   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335   8.780   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.641   6.992   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.001   8.010   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.712   6.041   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.002   4.160   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0     -11.930   4.932   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       5.335  13.400   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -3.231  15.000   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       0.000  10.320   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      -5.247  13.535   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0     -13.898   1.364   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0       4.001  11.090   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0       4.001   8.010   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0     -14.539   4.377   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      -2.667   8.780   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      -9.321   5.486   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0       5.335   4.160   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0     -12.250   6.438   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      -5.247   5.565   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0     -10.281  10.005   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -15.227  -5.216   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -12.114  -0.618   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       8.002  13.400   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -11.289   2.871   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       2.667   8.780   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -1.334  12.630   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       6.668   6.470   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -17.148   2.871   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -14.035   8.420   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       6.668   8.010   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -8.496   8.023   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -5.335   8.780   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -7.032   7.547   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       8.002   5.700   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       9.336   3.390   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3   10                                                       
CONECT    6    3   11                                                       
CONECT    7    4   12                                                       
CONECT    8    4   13                                                       
CONECT    9   14   23                                                       
CONECT   10    5   37                                                       
CONECT   11    6   37                                                       
CONECT   12    7   38                                                       
CONECT   13    8   38                                                       
CONECT   14    9   52                                                       
CONECT   15   19   39                                                       
CONECT   16   20   39                                                       
CONECT   17   21   40                                                       
CONECT   18   22   40                                                       
CONECT   19   15   42                                                       
CONECT   20   16   42                                                       
CONECT   21   17   43                                                       
CONECT   22   18   43                                                       
CONECT   23    9   78                                                       
CONECT   24   36   44                                                       
CONECT   25   37   46                                                       
CONECT   26   39   45                                                       
CONECT   27   40   49                                                       
CONECT   28   38   50                                                       
CONECT   29   41   47                                                       
CONECT   30   48   53                                                       
CONECT   31   54   65                                                       
CONECT   32   41   67                                                       
CONECT   33   55   68                                                       
CONECT   34   51   79                                                       
CONECT   35   67   69                                                       
CONECT   36    1    2   24                                                  
CONECT   37   10   11   25                                                  
CONECT   38   12   13   28                                                  
CONECT   39   15   16   26                                                  
CONECT   40   17   18   27                                                  
CONECT   41   29   32   69                                                  
CONECT   42   19   20   80                                                  
CONECT   43   21   22   81                                                  
CONECT   44   24   57   72                                                  
CONECT   45   26   58   70                                                  
CONECT   46   25   59   73                                                  
CONECT   47   29   56   74                                                  
CONECT   48   30   60   71                                                  
CONECT   49   27   63   75                                                  
CONECT   50   28   64   76                                                  
CONECT   51   34   61   77                                                  
CONECT   52   14   62   78                                                  
CONECT   53   30   66   82                                                  
CONECT   54   31   70   83                                                  
CONECT   55   33   71   84                                                  
CONECT   56   47   68   85                                                  
CONECT   57   44   76   86                                                  
CONECT   58   45   73   87                                                  
CONECT   59   46   77   88                                                  
CONECT   60   48   72   89                                                  
CONECT   61   51   75   90                                                  
CONECT   62   52   74   91                                                  
CONECT   63   49   78   92                                                  
CONECT   64   50   93   94                                                  
CONECT   65   31                                                            
CONECT   66   53                                                            
CONECT   67   32   35                                                       
CONECT   68   33   56                                                       
CONECT   69   35   41                                                       
CONECT   70   45   54                                                       
CONECT   71   48   55                                                       
CONECT   72   44   60                                                       
CONECT   73   46   58                                                       
CONECT   74   47   62                                                       
CONECT   75   49   61                                                       
CONECT   76   50   57                                                       
CONECT   77   51   59                                                       
CONECT   78   23   52   63                                                  
CONECT   79   34                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   53                                                            
CONECT   83   54                                                            
CONECT   84   55                                                            
CONECT   85   56                                                            
CONECT   86   57                                                            
CONECT   87   58                                                            
CONECT   88   59                                                            
CONECT   89   60                                                            
CONECT   90   61                                                            
CONECT   91   62                                                            
CONECT   92   63                                                            
CONECT   93   64                                                            
CONECT   94   64                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  198    0
END

Synonyms

Not Available

Molecular Formula

C₆₄H₈₀N₁₄O₁₆

Average Mass

1301.426

Monoisotopic Mass

1300.587672552

IUPAC Name

2-[(2-{[2-({2-[(2-{[(1-{2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoic acid

Traditional Name

2-[(2-{[2-({2-[(2-{[(1-{2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N=C(O)C(CC(O)=N)N=C(O)CN=C(O)C(CC1=CN=CN1)N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CO)N=C(O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(O)=NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C64H80N14O16/c1-36(2)24-44(57(86)76-50(64(93)94)28-38-12-7-4-8-13-38)72-60(89)48(30-53(66)82)71-55(84)33-68-56(85)47(29-41-32-67-35-69-41)74-62(91)52-14-9-23-78(52)63(92)49(27-40-17-21-43(81)22-18-40)75-61(90)51(34-79)77-59(88)46(25-37-10-5-3-6-11-37)73-58(87)45(70-54(83)31-65)26-39-15-19-42(80)20-16-39/h3-8,10-13,15-22,32,35-36,44-52,79-81H,9,14,23-31,33-34,65H2,1-2H3,(H2,66,82)(H,67,69)(H,68,85)(H,70,83)(H,71,84)(H,72,89)(H,73,87)(H,74,91)(H,75,90)(H,76,86)(H,77,88)(H,93,94)

InChI Key

JSEWQMOGZUHFOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Leucine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Imidazolyl carboxylic acid derivative
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Fatty amide
Benzenoid
Monocyclic benzene moiety
N-acyl-amine
Imidazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Azole
Amino acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	0.027 g/L	ALOGPS
logP	1.17	ALOGPS
logP	5.39	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	510.39 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	350.88 m³·mol⁻¹	ChemAxon
Polarizability	131.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587603

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 Glomerella cingulata peptide (MMDBc0016408)

MOL for #<Metabolite:0x00007fecf4b3ac98>

3D MOL for #<Metabolite:0x00007fecf4b3ac98>

3D SDF for #<Metabolite:0x00007fecf4b3ac98>

3D-SDF for #<Metabolite:0x00007fecf4b3ac98>

PDB for #<Metabolite:0x00007fecf4b3ac98>

3D PDB for #<Metabolite:0x00007fecf4b3ac98>

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INCHI for #<Metabolite:0x00007fecf4b3ac98>

Structure for #<Metabolite:0x00007fecf4b3ac98>

3D Structure for #<Metabolite:0x00007fecf4b3ac98>