NP-MRD: Showing NP-Card for Glucoallosamidin A (NP0007997)

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Record Information

Version

2.0

Created at

2020-12-09 05:36:32 UTC

Updated at

2021-07-15 16:59:08 UTC

NP-MRD ID

NP0007997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glucoallosamidin A

Provided By

NPAtlas

Description

Glucoallosamidin A is found in Streptomyces and Streptomyces sp. SA-684. Based on a literature review very few articles have been published on N-[(2R,3R,4R,5S,6S)-2-{[(3aS,4S,5S,6R,6aR)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(methoxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 88 91  0  0  0  0            999 V2000
   -6.8746   -0.5699    3.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    0.4727    3.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    0.7190    2.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9006    1.0126    0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8937    1.3938   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    0.4177   -0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9866    0.1504    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    0.5061   -0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9616   -0.7298   -0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0658   -1.6728    0.7555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4703   -2.8731    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.5233   -0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.3185    0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3443    0.3603   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -0.0457    0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2225    0.9673    1.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7614    1.7994    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.1418    1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6718    0.6720    1.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.0068    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    0.2082   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    1.5443   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -0.9068   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960   -1.0236   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -1.1645    0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9424   -1.2379    0.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2631   -2.5133    0.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0039   -3.6061    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    1.6784   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0873    2.7059    0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    3.8099    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.8463    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    3.9346   -1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    1.5458    0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6540    2.7949    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -0.8364   -0.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3083   -1.3164   -2.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -2.6445   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -3.0420   -3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -3.5042   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2500   -0.3820   -1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0265   -1.3195   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7282   -0.0873    0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0841    0.2347    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575   -0.6202    4.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4923   -1.5700    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7774   -0.3745    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -0.1187    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    1.5756    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    1.9086    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    0.8407   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.9271   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.2973   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -1.8626    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -1.2945    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -3.2774    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.0269    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.3317    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    1.5938    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    1.3626    2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.0320    2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    1.4974   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    2.0216    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.1439   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196   -1.7230   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   -0.5905   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325   -1.3451   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -2.0296    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -1.3073   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -2.5856    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -2.4936    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -4.4024    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.8712   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    2.6220    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    5.0995    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    5.7241    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    4.3831    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.2222    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    2.7369    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -1.6545   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.6473   -2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -2.1716   -4.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -3.6087   -3.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -3.7607   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    0.6009   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292   -1.4357   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -1.0517    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2575    1.1890    0.2126 H   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  1  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
  9 12  1  0  0  0  0
 12 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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  6 36  1  0  0  0  0
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 34  8  1  0  0  0  0
 26 15  1  0  0  0  0
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 41 85  1  6  0  0  0
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M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   -6.8746   -0.5699    3.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    0.4727    3.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    0.7190    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    1.0126    0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8937    1.3938   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    0.4177   -0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9866    0.1504    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    0.5061   -0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9616   -0.7298   -0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0658   -1.6728    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -2.8731    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.5233   -0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3443    0.3603   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -0.0457    0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2225    0.9673    1.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7614    1.7994    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.1418    1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6718    0.6720    1.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.0068    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    0.2082   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    1.5443   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -0.9068   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960   -1.0236   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -1.1645    0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9424   -1.2379    0.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2631   -2.5133    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -3.6061    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    1.6784   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0873    2.7059    0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    3.8099    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.8463    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9325   -0.0269    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.3317    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    1.5938    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    1.3626    2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.0320    2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    1.4974   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    2.0216    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.1439   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196   -1.7230   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   -0.5905   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325   -1.3451   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -2.0296    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -1.3073   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -2.5856    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -2.4936    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -4.4024    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.8712   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    2.6220    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    5.0995    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    5.7241    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    4.3831    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.2222    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    2.7369    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -1.6545   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.6473   -2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -2.1716   -4.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -3.6087   -3.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -3.7607   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    0.6009   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292   -1.4357   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2575    1.1890    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 34  8  1  0
 26 15  1  0
 25 18  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  6 51  1  6
  8 52  1  6
  9 53  1  6
 10 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  1
 15 58  1  1
 16 59  1  6
 17 60  1  0
 18 61  1  1
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  1
 26 69  1  6
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  1
 35 79  1  0
 36 80  1  1
 37 81  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  6
 42 86  1  0
 43 87  1  1
 44 88  1  0
M  END


  Mrv1652307012119533D          

 88 91  0  0  0  0            999 V2000
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   -6.0337    0.4727    3.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9616   -0.7298   -0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0658   -1.6728    0.7555 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1713   -0.0457    0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0039   -3.6061    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    1.6784   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4270    4.8463    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2500   -0.3820   -1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
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 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  6 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
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43  4  1  0  0  0  0
 34  8  1  0  0  0  0
 26 15  1  0  0  0  0
 25 18  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  1  0  0  0
  6 51  1  6  0  0  0
  8 52  1  6  0  0  0
  9 53  1  6  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 13 57  1  1  0  0  0
 15 58  1  1  0  0  0
 16 59  1  6  0  0  0
 17 60  1  0  0  0  0
 18 61  1  1  0  0  0
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 26 69  1  6  0  0  0
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 28 72  1  0  0  0  0
 29 73  1  6  0  0  0
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 32 75  1  0  0  0  0
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 37 81  1  0  0  0  0
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 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 41 85  1  6  0  0  0
 42 86  1  0  0  0  0
 43 87  1  1  0  0  0
 44 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])N=C(O[C@]12[H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H44N4O14/c1-9(33)27-15-18(36)17(35)13(8-39-5)41-24(15)43-23-12(7-32)40-25(16(20(23)38)28-10(2)34)42-22-11(6-31)21-14(19(22)37)29-26(44-21)30(3)4/h11-25,31-32,35-38H,6-8H2,1-5H3,(H,27,33)(H,28,34)/t11-,12+,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+,23-,24+,25+/m1/s1

> <INCHI_KEY>
ZUMIOCAXBMIRDA-GDHIJPQJSA-N

> <FORMULA>
C26H44N4O14

> <MOLECULAR_WEIGHT>
636.652

> <EXACT_MASS>
636.285402113

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.90875506985742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3S,4R,5R,6R)-6-{[(3aS,4S,5S,6R,6aR)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-5.206091121333333

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.278461820589763

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.807871789479627

> <JCHEM_PKA_STRONGEST_BASIC>
6.811319467982104

> <JCHEM_POLAR_SURFACE_AREA>
250.55999999999997

> <JCHEM_REFRACTIVITY>
143.4611

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3S,4R,5R,6R)-6-{[(3aS,4S,5S,6R,6aR)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   -6.8746   -0.5699    3.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    0.4727    3.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    0.7190    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    1.0126    0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8937    1.3938   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    0.4177   -0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9866    0.1504    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    0.5061   -0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9616   -0.7298   -0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0658   -1.6728    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -2.8731    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.5233   -0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.3185    0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3443    0.3603   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -0.0457    0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2225    0.9673    1.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7614    1.7994    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6718    0.6720    1.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.0068    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    0.2082   -0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    1.5443   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -0.9068   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960   -1.0236   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -1.1645    0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9424   -1.2379    0.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2631   -2.5133    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -3.6061    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    1.6784   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0873    2.7059    0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    3.8099    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.8463    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    3.9346   -1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    1.5458    0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6540    2.7949    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -0.8364   -0.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3083   -1.3164   -2.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -2.6445   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -3.0420   -3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -3.5042   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2500   -0.3820   -1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0265   -1.3195   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7282   -0.0873    0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0841    0.2347    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5405    1.9086    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9600    0.9271   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.2973   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -1.8626    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -1.2945    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -3.2774    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.0269    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.3317    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    1.5938    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    1.3626    2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.0320    2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    1.4974   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    2.0216    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.1439   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196   -1.7230   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   -0.5905   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325   -1.3451   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -2.0296    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -1.3073   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -2.5856    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -2.4936    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -4.4024    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.8712   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    2.6220    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    5.0995    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    5.7241    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    4.3831    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.2222    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    2.7369    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -1.6545   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.6473   -2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1986    0.6009   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292   -1.4357   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -1.0517    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2575    1.1890    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  0
 13 29  1  0
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 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 34  8  1  0
 26 15  1  0
 25 18  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  6 51  1  6
  8 52  1  6
  9 53  1  6
 10 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  1
 15 58  1  1
 16 59  1  6
 17 60  1  0
 18 61  1  1
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  1
 26 69  1  6
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  6
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 32 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  1
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 36 80  1  1
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 39 83  1  0
 39 84  1  0
 41 85  1  6
 42 86  1  0
 43 87  1  1
 44 88  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.875  -0.570   3.368  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.034   0.473   3.307  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.287   0.719   2.236  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.901   1.013   0.896  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.894   1.394  -0.012  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.071   0.418  -0.468  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.987   0.150   0.358  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.781   0.506  -0.258  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.962  -0.730  -0.429  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.066  -1.673   0.756  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.470  -2.873   0.370  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.357  -0.523  -0.761  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.014   0.319   0.136  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.344   0.360  -0.234  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.171  -0.046   0.782  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.223   0.967   1.180  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.761   1.799   2.183  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.398   0.142   1.671  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.672   0.672   1.276  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.153  -0.007   0.300  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.407   0.208  -0.378  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.928   1.544  -0.424  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.093  -0.907  -0.980  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.296  -1.024  -0.055  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.306  -1.165   0.954  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.942  -1.238   0.333  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.263  -2.513   0.800  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.004  -3.606   0.367  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.349   1.678  -0.002  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.087   2.706   0.683  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.671   3.810   0.027  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.427   4.846   0.799  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.559   3.935  -1.227  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.048   1.546   0.555  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.654   2.795   0.427  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.795  -0.836  -0.918  0.00  0.00           C+0
HETATM   37  N   UNK     0      -4.308  -1.316  -2.197  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.880  -2.644  -2.409  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.400  -3.042  -3.752  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.890  -3.504  -1.497  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.250  -0.382  -1.095  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.027  -1.319  -1.720  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.728  -0.087   0.337  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.084   0.235   0.171  0.00  0.00           O+0
HETATM   45  H   UNK     0      -7.357  -0.620   4.408  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.492  -1.570   3.123  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.777  -0.375   2.711  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.489  -0.119   2.088  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.580   1.576   2.523  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.540   1.909   1.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.629   0.841  -1.424  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.960   0.927  -1.274  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.417  -1.297  -1.293  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.148  -1.863   0.922  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.591  -1.295   1.661  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.072  -3.277   1.078  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.933  -0.027   1.174  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.623  -0.332   1.710  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.572   1.594   0.345  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.078   1.363   2.772  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.372   0.032   2.780  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.989   1.497  -0.729  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.869   2.022   0.596  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.329   2.144  -1.146  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.320  -1.723  -0.254  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.056  -0.591  -1.428  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.432  -1.345  -1.770  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.520  -2.030   1.617  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.998  -1.307  -0.780  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.261  -2.586   0.316  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.123  -2.494   1.882  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.392  -4.402   0.337  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.281   1.871  -1.096  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.189   2.622   1.716  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.869   5.099   1.742  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.659   5.724   0.190  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.378   4.383   1.125  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.992   1.222   1.620  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.523   2.737   0.906  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.762  -1.655  -0.203  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.276  -0.647  -2.991  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.222  -2.172  -4.414  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.432  -3.609  -3.705  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.129  -3.761  -4.229  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.199   0.601  -1.601  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.929  -1.436  -1.331  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.649  -1.052   0.844  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.258   1.189   0.213  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   43   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   36   51                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   34   52                                             
CONECT    9    8   10   12   53                                             
CONECT   10    9   11   54   55                                             
CONECT   11   10   56                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   29   57                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   26   58                                             
CONECT   16   15   17   18   59                                             
CONECT   17   16   60                                                       
CONECT   18   16   19   25   61                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   62   63   64                                             
CONECT   23   21   65   66   67                                             
CONECT   24   20   25                                                       
CONECT   25   24   26   18   68                                             
CONECT   26   25   27   15   69                                             
CONECT   27   26   28   70   71                                             
CONECT   28   27   72                                                       
CONECT   29   13   30   34   73                                             
CONECT   30   29   31   74                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   75   76   77                                             
CONECT   33   31                                                            
CONECT   34   29   35    8   78                                             
CONECT   35   34   79                                                       
CONECT   36    6   37   41   80                                             
CONECT   37   36   38   81                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   82   83   84                                             
CONECT   40   38                                                            
CONECT   41   36   42   43   85                                             
CONECT   42   41   86                                                       
CONECT   43   41   44    4   87                                             
CONECT   44   43   88                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
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  3 48  1  0
  3 49  1  0
  4 50  1  1
  6 51  1  6
  8 52  1  6
  9 53  1  6
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 15 58  1  1
 16 59  1  6
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 18 61  1  1
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  1
 26 69  1  6
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  1
 35 79  1  0
 36 80  1  1
 37 81  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  6
 42 86  1  0
 43 87  1  1
 44 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(2R,3R,4R,5S,6S)-2-{[(3as,4S,5S,6R,6ar)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3ah,4H,5H,6H,6ah-cyclopenta[D][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(methoxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate	Generator

Chemical Formula

C₂₆H₄₄N₄O₁₄

Average Mass

636.6520 Da

Monoisotopic Mass

636.28540 Da

IUPAC Name

N-[(2S,3R,4R,5S,6R)-2-{[(2S,3S,4R,5R,6R)-6-{[(3aS,4S,5S,6R,6aR)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H]4N=C(O[C@@H]4[C@H]3CO)N(C)C)[C@H](NC(C)=O)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C26H44N4O14/c1-9(33)27-15-18(36)17(35)13(8-39-5)41-24(15)43-23-12(7-32)40-25(16(20(23)38)28-10(2)34)42-22-11(6-31)21-14(19(22)37)29-26(44-21)30(3)4/h11-25,31-32,35-38H,6-8H2,1-5H3,(H,27,33)(H,28,34)/t11-,12+,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+,23-,24+,25+/m1/s1

InChI Key

ZUMIOCAXBMIRDA-GDHIJPQJSA-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	NPAtlas	1880061
Streptomyces sp. SA-684	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	-1.9	ALOGPS
logP	-5.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	6.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	250.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.46 m³·mol⁻¹	ChemAxon
Polarizability	63.91 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA021300

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Glucoallosamidin A (NP0007997)

MOL for NP0007997 (Glucoallosamidin A)

3D MOL for NP0007997 (Glucoallosamidin A)

3D SDF for NP0007997 (Glucoallosamidin A)

3D-SDF for NP0007997 (Glucoallosamidin A)

PDB for NP0007997 (Glucoallosamidin A)

3D PDB for NP0007997 (Glucoallosamidin A)

SMILES for NP0007997 (Glucoallosamidin A)

INCHI for NP0007997 (Glucoallosamidin A)

Structure for NP0007997 (Glucoallosamidin A)

3D Structure for NP0007997 (Glucoallosamidin A)