MiMeDB: Showing metabocard for Curvacin A (MMDBc0004073)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:13:48 UTC

Update Date

2022-08-31 06:21:48 UTC

MiMeDB ID

MMDBc0004073

Metabolite Identification

Common Name

Curvacin A

Description

2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-({[1-({1-[(1-{[2-(C-hydroxycarbonimidoyl)-1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic acid 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 very few articles have been published on 2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-({[1-({1-[(1-{[2-(C-hydroxycarbonimidoyl)-1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100132D          

 86 87  0  0  0  0            999 V2000
  -10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   18.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   20.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   21.0375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 25  4  2  0  0  0  0
 25  5  1  0  0  0  0
 25 12  1  0  0  0  0
 26  6  2  0  0  0  0
 26  7  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28  8  2  0  0  0  0
 28  9  1  0  0  0  0
 29 10  2  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 30  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 31  1  0  0  0  0
 48 34  1  0  0  0  0
 49 36  1  0  0  0  0
 50 35  1  0  0  0  0
 51 42  1  0  0  0  0
 52 24  1  0  0  0  0
 53 37  2  0  0  0  0
 54 38  2  0  0  0  0
 55 39  2  0  0  0  0
 56 17  1  4  0  0  0
 56 44  2  0  0  0  0
 57 18  1  4  0  0  0
 57 45  2  0  0  0  0
 58 27  1  4  0  0  0
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 59 40  2  0  0  0  0
 60 30  1  4  0  0  0
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 83 50  1  0  0  0  0
 84 51  1  0  0  0  0
 85 21  1  0  0  0  0
 86 22  1  0  0  0  0
M  END


  Mrv1652305152100132D          

 86 87  0  0  0  0            999 V2000
  -10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   21.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1460   12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   18.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   20.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5749   17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   21.0375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
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 25  4  2  0  0  0  0
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 25 12  1  0  0  0  0
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 26  7  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28  8  2  0  0  0  0
 28  9  1  0  0  0  0
 29 10  2  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 30  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 31  1  0  0  0  0
 48 34  1  0  0  0  0
 49 36  1  0  0  0  0
 50 35  1  0  0  0  0
 51 42  1  0  0  0  0
 52 24  1  0  0  0  0
 53 37  2  0  0  0  0
 54 38  2  0  0  0  0
 55 39  2  0  0  0  0
 56 17  1  4  0  0  0
 56 44  2  0  0  0  0
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 58 27  1  4  0  0  0
 58 46  2  0  0  0  0
 59 32  1  4  0  0  0
 59 40  2  0  0  0  0
 60 30  1  4  0  0  0
 60 48  2  0  0  0  0
 61 33  1  4  0  0  0
 61 49  2  0  0  0  0
 62 31  1  4  0  0  0
 62 51  2  0  0  0  0
 63 34  1  4  0  0  0
 63 50  2  0  0  0  0
 64 35  1  4  0  0  0
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 65 36  1  4  0  0  0
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 66 41  2  0  0  0  0
 66 42  1  4  0  0  0
 67 19  2  0  0  0  0
 68 20  1  0  0  0  0
 69 28  1  0  0  0  0
 70 29  1  0  0  0  0
 71 37  1  0  0  0  0
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 73 39  1  0  0  0  0
 74 40  1  0  0  0  0
 75 41  1  0  0  0  0
 76 43  1  0  0  0  0
 77 44  1  0  0  0  0
 78 45  1  0  0  0  0
 79 46  1  0  0  0  0
 80 47  1  0  0  0  0
 81 48  1  0  0  0  0
 82 49  1  0  0  0  0
 83 50  1  0  0  0  0
 84 51  1  0  0  0  0
 85 21  1  0  0  0  0
 86 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004073

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H73N15O18S2/c1-23(2)42(51(84)62-31(13-26-6-10-29(70)11-7-26)47(80)65-36(22-86)49(82)61-33(16-39(55)73)46(79)58-27(19-67)14-37(53)71)66-41(75)18-57-45(78)32(15-38(54)72)59-40(74)17-56-44(77)30(12-25-4-8-28(69)9-5-25)60-48(81)34(20-68)63-50(83)35(21-85)64-43(76)24(3)52/h4-11,19,23-24,27,30-36,42,68-70,85-86H,12-18,20-22,52H2,1-3H3,(H2,53,71)(H2,54,72)(H2,55,73)(H,56,77)(H,57,78)(H,58,79)(H,59,74)(H,60,81)(H,61,82)(H,62,84)(H,63,83)(H,64,76)(H,65,80)(H,66,75)

> <INCHI_KEY>
ZIOYVSHKEKTSEY-UHFFFAOYSA-N

> <FORMULA>
C51H73N15O18S2

> <MOLECULAR_WEIGHT>
1248.35

> <EXACT_MASS>
1247.469942919

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
124.67387725358108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-({[1-({1-[(1-{[2-(C-hydroxycarbonimidoyl)-1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.9948404700000015

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.007928338840891

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.608439982044979

> <JCHEM_POLAR_SURFACE_AREA>
594.5100000000003

> <JCHEM_REFRACTIVITY>
342.16849999999977

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-({[1-({1-[(1-{[2-(C-hydroxycarbonimidoyl)-1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic 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     -18.672  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004  36.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338  28.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004  30.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.006  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.340  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  27.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670  30.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.340  14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -26.674  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.672  30.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.673  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.340  23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.339  26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.673  19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -24.006  32.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -22.673  37.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.672   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672  16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.338  37.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.338  30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -24.006  12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.670  28.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -26.674  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.005  30.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.339  12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.006  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.673  33.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.339  36.960   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.674  23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -22.673  25.410   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.339  18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.005  16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.672  36.960   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.005  28.490   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -24.006  21.560   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.005  11.550   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.339  32.340   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.338  10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -21.339  35.420   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -20.005  14.630   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0     -17.338  39.270   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -8.002   7.700   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -26.674  21.560   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -12.003  11.550   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -21.339  27.720   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0     -22.673  20.790   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -13.337   7.700   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0     -22.673  23.870   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0     -21.339  30.800   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0     -16.004   9.240   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0     -21.339  13.860   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0     -22.673  34.650   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0     -20.005  37.730   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0     -20.005  10.010   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0     -21.339  16.940   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -25.340  33.110   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -13.337  27.720   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -28.007  14.630   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -9.336   5.390   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -28.007  23.870   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -13.337  13.860   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -24.006  26.180   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -20.005  19.250   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -18.672  35.420   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -18.672  27.720   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -25.340  20.790   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -12.003  10.010   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -18.672  12.320   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -20.005  33.110   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -17.338  11.550   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -20.005  34.650   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -18.672  13.860   0.000  0.00  0.00           O+0
HETATM   85  S   UNK     0     -22.673  39.270   0.000  0.00  0.00           S+0
HETATM   86  S   UNK     0     -20.005   6.930   0.000  0.00  0.00           S+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    8   25                                                       
CONECT    5    9   25                                                       
CONECT    6   10   26                                                       
CONECT    7   11   26                                                       
CONECT    8    4   28                                                       
CONECT    9    5   28                                                       
CONECT   10    6   29                                                       
CONECT   11    7   29                                                       
CONECT   12   25   30                                                       
CONECT   13   26   31                                                       
CONECT   14   27   37                                                       
CONECT   15   32   38                                                       
CONECT   16   33   39                                                       
CONECT   17   40   56                                                       
CONECT   18   41   57                                                       
CONECT   19   27   67                                                       
CONECT   20   34   68                                                       
CONECT   21   35   85                                                       
CONECT   22   36   86                                                       
CONECT   23    1    2   42                                                  
CONECT   24    3   43   52                                                  
CONECT   25    4    5   12                                                  
CONECT   26    6    7   13                                                  
CONECT   27   14   19   58                                                  
CONECT   28    8    9   69                                                  
CONECT   29   10   11   70                                                  
CONECT   30   12   44   60                                                  
CONECT   31   13   47   62                                                  
CONECT   32   15   45   59                                                  
CONECT   33   16   46   61                                                  
CONECT   34   20   48   63                                                  
CONECT   35   21   50   64                                                  
CONECT   36   22   49   65                                                  
CONECT   37   14   53   71                                                  
CONECT   38   15   54   72                                                  
CONECT   39   16   55   73                                                  
CONECT   40   17   59   74                                                  
CONECT   41   18   66   75                                                  
CONECT   42   23   51   66                                                  
CONECT   43   24   64   76                                                  
CONECT   44   30   56   77                                                  
CONECT   45   32   57   78                                                  
CONECT   46   33   58   79                                                  
CONECT   47   31   65   80                                                  
CONECT   48   34   60   81                                                  
CONECT   49   36   61   82                                                  
CONECT   50   35   63   83                                                  
CONECT   51   42   62   84                                                  
CONECT   52   24                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   17   44                                                       
CONECT   57   18   45                                                       
CONECT   58   27   46                                                       
CONECT   59   32   40                                                       
CONECT   60   30   48                                                       
CONECT   61   33   49                                                       
CONECT   62   31   51                                                       
CONECT   63   34   50                                                       
CONECT   64   35   43                                                       
CONECT   65   36   47                                                       
CONECT   66   41   42                                                       
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   43                                                            
CONECT   77   44                                                            
CONECT   78   45                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   49                                                            
CONECT   83   50                                                            
CONECT   84   51                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

Synonyms

Value	Source
2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-({[1-({1-[(1-{[2-(C-hydroxycarbonimidoyl)-1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidate	Generator
2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-({[1-({1-[(1-{[2-(C-hydroxycarbonimidoyl)-1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidate	Generator
2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-({[1-({1-[(1-{[2-(C-hydroxycarbonimidoyl)-1-{[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic acid	Generator
Sakacin a	MeSH

Chemical Formula

C₅₁H₇₃N₁₅O₁₈S₂

Average Molecular Weight

1248.35

Monoisotopic Molecular Weight

1247.469942919

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C51H73N15O18S2/c1-23(2)42(51(84)62-31(13-26-6-10-29(70)11-7-26)47(80)65-36(22-86)49(82)61-33(16-39(55)73)46(79)58-27(19-67)14-37(53)71)66-41(75)18-57-45(78)32(15-38(54)72)59-40(74)17-56-44(77)30(12-25-4-8-28(69)9-5-25)60-48(81)34(20-68)63-50(83)35(21-85)64-43(76)24(3)52/h4-11,19,23-24,27,30-36,42,68-70,85-86H,12-18,20-22,52H2,1-3H3,(H2,53,71)(H2,54,72)(H2,55,73)(H,56,77)(H,57,78)(H,58,79)(H,59,74)(H,60,81)(H,61,82)(H,62,84)(H,63,83)(H,64,76)(H,65,80)(H,66,75)

InChI Key

ZIOYVSHKEKTSEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Asparagine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Cysteine or derivatives
Alanine or derivatives
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Primary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Alkylthiol
Organooxygen compound
Aldehyde
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Amine
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Primary alcohol
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.99	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	594.51 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	342.17 m³·mol⁻¹	ChemAxon
Polarizability	124.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

78444771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584027

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 Curvacin A (MMDBc0004073)

MOL for #<Metabolite:0x00007f09201e30e0>

3D MOL for #<Metabolite:0x00007f09201e30e0>

3D SDF for #<Metabolite:0x00007f09201e30e0>

3D-SDF for #<Metabolite:0x00007f09201e30e0>

PDB for #<Metabolite:0x00007f09201e30e0>

3D PDB for #<Metabolite:0x00007f09201e30e0>

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INCHI for #<Metabolite:0x00007f09201e30e0>

Structure for #<Metabolite:0x00007f09201e30e0>

3D Structure for #<Metabolite:0x00007f09201e30e0>