NP-MRD: Showing NP-Card for Aburamycin B (NP0062229)

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Record Information

Version

2.0

Created at

2022-04-28 06:53:52 UTC

Updated at

2022-04-28 06:53:52 UTC

NP-MRD ID

NP0062229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aburamycin B

Description

(2S,3R,4S,6R)-6-{[(6S,7R)-6-{[(2S,4R,5S,6R)-4-{[(2S,4S,5S,6R)-4-{[(2S,4S,5S,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Aburamycin B is found in Streptomyces aburaviensis sp. n. S-66. Based on a literature review very few articles have been published on (2S,3R,4S,6R)-6-{[(6S,7R)-6-{[(2S,4R,5S,6R)-4-{[(2S,4S,5S,6R)-4-{[(2S,4S,5S,6R)-5-(acetyloxy)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208532D          

 83 90  0  0  1  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   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
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    8.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403    8.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    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
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 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
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
  5 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  6  0  0  0
 21 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 31 35  1  1  0  0  0
 30 36  1  6  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 41 44  1  6  0  0  0
 40 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 39 49  1  6  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  1 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  1  0  0  0  0
 55 60  1  0  0  0  0
 61 60  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  1  0  0  0
 64 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 63 72  1  1  0  0  0
 73 72  1  6  0  0  0
 73 74  1  0  0  0  0
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 77 79  1  6  0  0  0
 76 80  1  6  0  0  0
 80 81  1  0  0  0  0
 75 82  1  6  0  0  0
 50 83  1  0  0  0  0
M  END

     RDKit          3D

165172  0  0  0  0  0  0  0  0999 V2000
  -13.1203    5.1192    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8722    4.9298    0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4177    3.6282    0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1480    3.7068   -0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5637    4.9414   -0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2315    2.5383    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1226    1.4445    0.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5339    0.1989    0.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2487   -0.7528   -0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3931   -1.1779   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3548   -2.1557   -0.7866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5567   -1.6321    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -1.3793    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460   -1.5788   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -1.3315   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -1.5559   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4060   -0.8659   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.6330    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0791   -1.1733   -2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743   -0.2828   -2.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8348   -0.2104   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -0.5126   -0.7551 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6880   -0.9130    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345   -0.2862    0.9821 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6563    0.5367    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094    0.7144    3.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8260    1.5795    2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3146    2.5509    3.3319 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7691    2.1971    3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7027    3.3549    3.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1242    2.8137    3.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    4.2881    4.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151    3.9888    2.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2164    3.2565    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2311    3.8534    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831    3.0993   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5347    5.0366    0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0614    4.0672    1.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7832    3.0846    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179    3.7777    2.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9275   -2.1222    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6848   -2.7244   -1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -1.0980   -3.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3068   -2.2197   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.4229   -3.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208532D          

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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 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
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
  5 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  6  0  0  0
 21 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 31 35  1  1  0  0  0
 30 36  1  6  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 41 44  1  6  0  0  0
 40 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 39 49  1  6  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  1 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  1  0  0  0  0
 55 60  1  0  0  0  0
 61 60  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  1  0  0  0
 64 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 63 72  1  1  0  0  0
 73 72  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 73 78  1  0  0  0  0
 77 79  1  6  0  0  0
 76 80  1  6  0  0  0
 80 81  1  0  0  0  0
 75 82  1  6  0  0  0
 50 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]([C@H]1CC2=C(C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]3C[C@H](O[C@H]4C[C@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@@H]3C[C@H](O[C@@H]4C[C@H](O)[C@H](OC)[C@H](C)O4)[C@H](OC(C)=O)[C@H](C)O3)=CC1=C2)C(=O)[C@@H](O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25+,26+,27-,32-,33+,35-,36+,37+,38-,39+,40-,41+,42+,46+,47+,48+,52-,53-,54+,55+,56+,57+/m1/s1

> <INCHI_KEY>
ZYVSOIYQKUDENJ-HVVDBYFESA-N

> <FORMULA>
C57H82O26

> <MOLECULAR_WEIGHT>
1183.257

> <EXACT_MASS>
1182.50943276

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
122.26754746135649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2S,3R)-6-{[(2R,4S,5R,6S)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
3.5982682069999994

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.232359269086393

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840105933981848

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0884265957904837

> <JCHEM_POLAR_SURFACE_AREA>
359.34000000000003

> <JCHEM_REFRACTIVITY>
280.0633

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2S,3R)-6-{[(2R,4S,5R,6S)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <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       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.486  16.706   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.208  15.454   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669  20.020   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    7   53                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   30   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   39                                                            
CONECT   50    2   51   83                                                  
CONECT   51   50   52   57                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52    1                                                       
CONECT   54   52   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   51   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   72                                                  
CONECT   64   63   65   68                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65                                                            
CONECT   68   64   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   63   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   82                                                  
CONECT   76   75   77   80                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77   73                                                       
CONECT   79   77                                                            
CONECT   80   76   81                                                       
CONECT   81   80                                                            
CONECT   82   75                                                            
CONECT   83   50                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₅₇H₈₂O₂₆

Average Mass

1183.2570 Da

Monoisotopic Mass

1182.50943 Da

IUPAC Name

(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2S,3R)-6-{[(2R,4S,5R,6S)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

Traditional Name

(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2S,3R)-6-{[(2R,4S,5R,6S)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CO[C@@H]([C@H]1CC2=C(C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]3C[C@H](O[C@H]4C[C@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@@H]3C[C@H](O[C@@H]4C[C@H](O)[C@H](OC)[C@H](C)O4)[C@H](OC(C)=O)[C@H](C)O3)=CC1=C2)C(=O)[C@@H](O)[C@@H](C)O

InChI Identifier

InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25+,26+,27-,32-,33+,35-,36+,37+,38-,39+,40-,41+,42+,46+,47+,48+,52-,53-,54+,55+,56+,57+/m1/s1

InChI Key

ZYVSOIYQKUDENJ-HVVDBYFESA-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

Species Name	Source	Reference
Streptomyces aburaviensis sp. n. S-66	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Anthracene
O-glycosyl compound
1-naphthol
Glycosyl compound
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Acyloin
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.59	ALOGPS
logP	3.6	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	359.34 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	280.06 m³·mol⁻¹	ChemAxon
Polarizability	122.27 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163030238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aburamycin B (NP0062229)

MOL for NP0062229 (Aburamycin B)

3D MOL for NP0062229 (Aburamycin B)

3D SDF for NP0062229 (Aburamycin B)

3D-SDF for NP0062229 (Aburamycin B)

PDB for NP0062229 (Aburamycin B)

3D PDB for NP0062229 (Aburamycin B)

SMILES for NP0062229 (Aburamycin B)

INCHI for NP0062229 (Aburamycin B)

Structure for NP0062229 (Aburamycin B)

3D Structure for NP0062229 (Aburamycin B)