NP-MRD: Showing NP-Card for 58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (NP0215026)

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Record Information

Version

2.0

Created at

2022-09-05 14:29:03 UTC

Updated at

2022-09-05 14:29:03 UTC

NP-MRD ID

NP0215026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

Description

58-Amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is found in Kitasatospora mediocidica. 58-Amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514292D          

 82 81  0  0  0  0            999 V2000
   -9.8624   27.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5769   26.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2914   27.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2914   28.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0059   28.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0059   29.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7203   29.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7203   30.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4348   31.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4348   31.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1493   32.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1493   33.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4348   33.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8637   33.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8637   34.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5782   33.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2914   25.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8624   25.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1480   26.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8624   24.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5769   24.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1480   23.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4335   23.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4335   22.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190   21.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190   21.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046   20.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046   19.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901   19.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901   18.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   18.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   17.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   16.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   16.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   15.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901   16.1684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776   16.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026   15.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046   16.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   15.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   16.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   14.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   14.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   13.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   13.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   13.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4322   12.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   12.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   10.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0033    9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2888    8.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8546    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
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 14 15  2  0  0  0  0
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  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
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 42 44  1  0  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
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 52 50  1  4  0  0  0
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 81 82  1  0  0  0  0
M  END

     RDKit          3D

179178  0  0  0  0  0  0  0  0999 V2000
   24.4447   -3.4493   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6157   -3.0284   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718   -2.5450   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600   -2.1887    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3638   -1.7131    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5965   -1.4454   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4322   -0.9384   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4875   -0.6059   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950    0.9467   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1613    1.1900    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1595    1.5735    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8285    1.8111    0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2598    3.0858    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491    0.6120    0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0824    0.5862    2.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    0.4071    0.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1522   -0.9413    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5981    0.5762   -1.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4274   -0.1080   -2.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5900    2.1236   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6641   -0.3591   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2163    0.9288   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5251    1.3099   -0.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5633    1.5380   -1.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251514292D          

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   -7.0046   16.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   15.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   16.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   14.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   14.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   13.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   13.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   13.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   12.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   12.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   12.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   10.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    9.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    8.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    7.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 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  2  0  0  0  0
 38 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 50  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 63 61  1  4  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 71 69  1  4  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CCCC=CC=CC=C(C)C(O)=O)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(O)(=O)=O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C62H97NO18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(76)77)61(75)48(4)58(73)36-21-17-13-8-6-5-7-9-14-18-22-37-60(81-82(78,79)80)47(3)59(74)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,64-73,75H,11,15,26,30-31,33,35,37-44,63H2,1-4H3,(H,76,77)(H,78,79,80)

> <INCHI_KEY>
RDEZRSOXSQHNOU-UHFFFAOYSA-N

> <FORMULA>
C62H97NO18S

> <MOLECULAR_WEIGHT>
1176.51

> <EXACT_MASS>
1175.642636461

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
136.9054118905795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
2.5456954285424405

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.649123988515981

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.471582576272934

> <JCHEM_PKA_STRONGEST_BASIC>
9.90261200892235

> <JCHEM_POLAR_SURFACE_AREA>
366.52

> <JCHEM_REFRACTIVITY>
335.7054999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -18.410  50.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.744  50.201   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.077  50.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.077  52.511   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.411  53.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.411  54.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.745  55.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.745  57.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -25.078  57.901   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.078  59.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -26.412  60.211   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.412  61.751   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -25.078  62.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -27.746  62.521   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -27.746  64.061   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -29.079  61.751   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -19.744  48.661   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -21.077  47.891   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -18.410  47.891   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.076  48.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.410  46.351   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -19.744  45.581   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -17.076  45.581   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.076  44.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.743  43.271   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.743  41.731   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.409  40.961   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.409  39.421   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.075  38.651   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.075  37.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.742  36.341   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.742  34.801   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.408  34.031   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.408  32.491   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.074  31.721   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.074  30.181   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.408  29.411   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0     -11.742  30.181   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0     -10.972  31.515   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.512  28.847   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -13.075  30.951   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.740  29.411   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.407  30.181   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.740  27.871   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.074  27.101   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.407  27.101   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.407  25.561   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.740  24.791   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.073  24.791   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.073  23.251   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.407  22.481   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.739  22.481   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.739  20.941   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.406  20.171   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.406  18.631   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.739  17.861   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.072  17.861   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.072  16.321   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.406  15.551   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.262  15.551   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.262  14.011   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.072  13.241   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.595  13.241   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.595  11.701   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.929  10.931   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.929   9.391   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.595   8.621   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.263   8.621   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.263   7.081   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       2.929   6.311   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  162    0
END

View in JSmol

Synonyms

Value	Source
58-Amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate	Generator
58-Amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulphooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate	Generator
58-Amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulphooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid	Generator

Chemical Formula

C₆₂H₉₇NO₁₈S

Average Mass

1176.5100 Da

Monoisotopic Mass

1175.64264 Da

IUPAC Name

58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

Traditional Name

58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

CAS Registry Number

Not Available

SMILES

CC(C=CCCC=CC=CC=C(C)C(O)=O)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(O)(=O)=O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCN

InChI Identifier

InChI=1S/C62H97NO18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(76)77)61(75)48(4)58(73)36-21-17-13-8-6-5-7-9-14-18-22-37-60(81-82(78,79)80)47(3)59(74)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,64-73,75H,11,15,26,30-31,33,35,37-44,63H2,1-4H3,(H,76,77)(H,78,79,80)

InChI Key

RDEZRSOXSQHNOU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kitasatospora mediocidica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Sulfated fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Beta-hydroxy ketone
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Amino acid or derivatives
Amino acid
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.92	ALOGPS
logP	2.55	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	366.52 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	335.71 m³·mol⁻¹	ChemAxon
Polarizability	136.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (NP0215026)

MOL for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D MOL for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D SDF for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D-SDF for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

PDB for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D PDB for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

SMILES for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

INCHI for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

Structure for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D Structure for NP0215026 (58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)