NP-MRD: Showing NP-Card for Antibiotic RK 634 (NP0061532)

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Record Information

Version

1.0

Created at

2022-04-28 06:18:45 UTC

Updated at

2022-04-28 06:18:46 UTC

NP-MRD ID

NP0061532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic RK 634

Description

3-{[(1R,3R,5S,7S,8S,9R,10S,11R,16S,17R,20S,21S,25R,26S,27S,29S,30S,31R,34S,35S,37R,38S,39S)-17-[(2S,4E)-10-(N',N''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-5,7,8,10,11,21,25,27,29,31,35,38,39-tridecahydroxy-9,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 3-{[(1R,3R,5S,7S,8S,9R,10S,11R,16S,17R,20S,21S,25R,26S,27S,29S,30S,31R,34S,35S,37R,38S,39S)-17-[(2S,4E)-10-(N',N''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-5,7,8,10,11,21,25,27,29,31,35,38,39-tridecahydroxy-9,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208182D          

 86 87  0  0  1  0            999 V2000
    4.2868   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    3.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   10.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  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  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  6  0  0  0
 38 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  6  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 30 46  1  0  0  0  0
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M  END

     RDKit          3D

197198  0  0  0  0  0  0  0  0999 V2000
   14.1718   -3.5246   -2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9024   -2.2865   -1.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9644   -1.3866   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7432   -0.3505   -0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4702   -0.0319    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2889   -0.7535    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -0.3926    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7790   -0.7562    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -0.3126    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820   -0.6222    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    0.3236    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155    1.7283    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553   -0.0003    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    0.5533    1.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1520   -0.1729    2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.3285    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1249    2.1735   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    2.2852   -2.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    3.4263   -0.3602 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6836    3.9897   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    4.4279   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6994    5.8377   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0892    7.7697   -0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6366    9.0456   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9535    9.0698   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    6.6294    0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6587    7.0368    1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4939    6.4159   -0.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6171    7.7847   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863    5.7392    0.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0810    6.6897    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    4.4913    0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2105    4.0308   -1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3511    4.7240   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2034    3.8796    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4345    3.3978   -0.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6249    3.4067    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2363    2.0401   -0.7200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2867    2.1960   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7483    1.0042    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0718   -0.3554   -0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9110   -1.0979   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0977   -2.3993   -0.7935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5063   -2.6967   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5135   -2.3049   -0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7305   -1.9571   -0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0289   -1.1056    0.6376 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0843   -0.3085    1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6903   -3.4038    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0225   -4.5768   -0.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1932   -5.7663    0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725   -6.8938   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -6.8819   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208182D          

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    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    3.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   10.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  6  0  0  0
 38 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  6  0  0  0
 32 44  1  0  0  0  0
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 45 47  1  6  0  0  0
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  4 84  1  1  0  0  0
  3 85  1  6  0  0  0
  1 86  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(NC)=NCCCCC\C=C(/C)C[C@H](C)[C@H]1OC(=O)[C@@H](C)[C@H](O)\C(C)=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@H]2O[C@H](C[C@H](O)[C@@H]2O)C[C@@H](C[C@@H](O)C[C@H](O)[C@@H](O)[C@@H](C)[C@H](O)[C@H](O)\C=C\C=C\[C@@H]1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C63H111N3O20/c1-34(18-14-12-13-17-25-66-63(64-10)65-11)26-38(5)61-37(4)19-15-16-20-48(70)58(80)41(8)59(81)52(74)28-43(67)27-44(85-56(78)33-55(76)77)29-45-30-53(75)60(82)54(84-45)32-49(71)35(2)21-23-46(68)39(6)50(72)31-51(73)40(7)47(69)24-22-36(3)57(79)42(9)62(83)86-61/h15-16,18-20,22,35,37-54,57-61,67-75,79-82H,12-14,17,21,23-33H2,1-11H3,(H,76,77)(H2,64,65,66)/b19-15+,20-16+,34-18+,36-22+/t35-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49-,50-,51-,52-,53-,54+,57+,58-,59-,60-,61-/m0/s1

> <INCHI_KEY>
HPRSYWOYOSOONA-PKQZMZBHSA-N

> <FORMULA>
C63H111N3O20

> <MOLECULAR_WEIGHT>
1230.582

> <EXACT_MASS>
1229.776092986

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
197

> <JCHEM_AVERAGE_POLARIZABILITY>
135.56732449153722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,3R,5S,7S,8S,9R,10S,11R,12E,14E,16S,17R,20S,21S,22E,25R,26S,27S,29S,30S,31R,34S,35S,37R,38S,39S)-17-[(2S,4E)-10-{[bis(methylamino)methylidene]amino}-4-methyldec-4-en-2-yl]-5,7,8,10,11,21,25,27,29,31,35,38,39-tridecahydroxy-9,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-0.7781736858889258

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.109910106561774

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4109749683882318

> <JCHEM_PKA_STRONGEST_BASIC>
13.028499640056308

> <JCHEM_POLAR_SURFACE_AREA>
398.54

> <JCHEM_REFRACTIVITY>
326.9301000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3R,5S,7S,8S,9R,10S,11R,12E,14E,16S,17R,20S,21S,22E,25R,26S,27S,29S,30S,31R,34S,35S,37R,38S,39S)-17-[(2S,4E)-10-{[bis(methylamino)methylidene]amino}-4-methyldec-4-en-2-yl]-5,7,8,10,11,21,25,27,29,31,35,38,39-tridecahydroxy-9,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.000  15.400   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.199   5.999   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      20.005   8.470   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      18.672   6.160   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.240   6.454   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       7.097  18.774   0.000  0.00  0.00           O+0
CONECT    1    2   39   86                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   85                                                  
CONECT    4    3    5   84                                                  
CONECT    5    4    6   83                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   82                                                  
CONECT    9    8   10   81                                                  
CONECT   10    9   11   80                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   63                                                  
CONECT   15   14   16   62                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   61                                                  
CONECT   21   20   22   60                                                  
CONECT   22   21   23   59                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   56                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   49                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38    1   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
CONECT   44   32   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   30                                                       
CONECT   47   45                                                            
CONECT   48   44                                                            
CONECT   49   28   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   26                                                            
CONECT   57   24                                                            
CONECT   58   23                                                            
CONECT   59   22                                                            
CONECT   60   21                                                            
CONECT   61   20                                                            
CONECT   62   15                                                            
CONECT   63   14   64   79                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   78                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   76                                                  
CONECT   74   73   75                                                       
CONECT   75   74                                                            
CONECT   76   73   77                                                       
CONECT   77   76                                                            
CONECT   78   65                                                            
CONECT   79   63                                                            
CONECT   80   10                                                            
CONECT   81    9                                                            
CONECT   82    8                                                            
CONECT   83    5                                                            
CONECT   84    4                                                            
CONECT   85    3                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

View in JSmol

Synonyms

Value	Source
3-{[(1R,3R,5S,7S,8S,9R,10S,11R,16S,17R,20S,21S,25R,26S,27S,29S,30S,31R,34S,35S,37R,38S,39S)-17-[(2S,4E)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-5,7,8,10,11,21,25,27,29,31,35,38,39-tridecahydroxy-9,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₆₃H₁₁₁N₃O₂₀

Average Mass

1230.5820 Da

Monoisotopic Mass

1229.77609 Da

IUPAC Name

3-{[(1R,3R,5S,7S,8S,9R,10S,11R,12E,14E,16S,17R,20S,21S,22E,25R,26S,27S,29S,30S,31R,34S,35S,37R,38S,39S)-17-[(2S,4E)-10-{[bis(methylamino)methylidene]amino}-4-methyldec-4-en-2-yl]-5,7,8,10,11,21,25,27,29,31,35,38,39-tridecahydroxy-9,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(NC)=NCCCCC\C=C(/C)C[C@H](C)[C@H]1OC(=O)[C@@H](C)[C@H](O)\C(C)=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@H]2O[C@H](C[C@H](O)[C@@H]2O)C[C@@H](C[C@@H](O)C[C@H](O)[C@@H](O)[C@@H](C)[C@H](O)[C@H](O)\C=C\C=C\[C@@H]1C)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C63H111N3O20/c1-34(18-14-12-13-17-25-66-63(64-10)65-11)26-38(5)61-37(4)19-15-16-20-48(70)58(80)41(8)59(81)52(74)28-43(67)27-44(85-56(78)33-55(76)77)29-45-30-53(75)60(82)54(84-45)32-49(71)35(2)21-23-46(68)39(6)50(72)31-51(73)40(7)47(69)24-22-36(3)57(79)42(9)62(83)86-61/h15-16,18-20,22,35,37-54,57-61,67-75,79-82H,12-14,17,21,23-33H2,1-11H3,(H,76,77)(H2,64,65,66)/b19-15+,20-16+,34-18+,36-22+/t35-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49-,50-,51-,52-,53-,54+,57+,58-,59-,60-,61-/m0/s1

InChI Key

HPRSYWOYOSOONA-PKQZMZBHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Oxane
Monosaccharide
Secondary alcohol
Lactone
Guanidine
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.29	ALOGPS
logP	-0.78	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	13.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	398.54 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	326.93 m³·mol⁻¹	ChemAxon
Polarizability	135.57 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

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

163104315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic RK 634 (NP0061532)

MOL for NP0061532 (Antibiotic RK 634)

3D MOL for NP0061532 (Antibiotic RK 634)

3D SDF for NP0061532 (Antibiotic RK 634)

3D-SDF for NP0061532 (Antibiotic RK 634)

PDB for NP0061532 (Antibiotic RK 634)

3D PDB for NP0061532 (Antibiotic RK 634)

SMILES for NP0061532 (Antibiotic RK 634)

INCHI for NP0061532 (Antibiotic RK 634)

Structure for NP0061532 (Antibiotic RK 634)

3D Structure for NP0061532 (Antibiotic RK 634)