NP-MRD: Showing NP-Card for Rhodostreptomycin B (NP0007494)

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Record Information

Version

1.0

Created at

2020-12-09 04:21:39 UTC

Updated at

2021-07-15 16:57:44 UTC

NP-MRD ID

NP0007494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodostreptomycin B

Provided By

NPAtlas

Description

Rhodostreptomycin B belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Rhodostreptomycin B is found in Rhodococcus fascians. It was first documented in 2008 (PMID: 18179219). Based on a literature review very few articles have been published on Rhodostreptomycin B (PMID: 24026575).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119513D          

 83 86  0  0  0  0            999 V2000
   -6.0061    2.0144   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    1.8571   -0.7268 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7263    1.7680    0.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2856    1.6229   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8689    0.3696   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.3422   -1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0283   -0.3395   -1.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1329    0.1886   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.7657   -0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2706   -0.7169    0.6810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2797   -1.5145    1.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.4868    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -2.3335    3.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.6844    3.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.3396    0.9333 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0518   -0.1300   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -2.5684   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.4674   -4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.8458   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
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 17 22  1  0  0  0  0
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  7 26  1  0  0  0  0
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  4 36  1  0  0  0  0
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 29  6  1  0  0  0  0
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M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -6.0061    2.0144   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    1.8571   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.7680    0.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0283   -0.3395   -1.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1329    0.1886   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.7657   -0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1160   -1.4868    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1599   -0.7407    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0518   -0.1300   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -2.5684   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.4674   -4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.8458   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3515   -5.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    1.5241   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -1.6656   -4.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.4841   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.5298   -4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.0077    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    2.3474    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.4569    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    0.7121    4.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.9188    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704   -0.1452    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.2476    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.6667    2.7781 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
 11 12  2  3
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 29  6  1  0
 24  9  1  0
 34 29  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  1
  4 49  1  6
  6 50  1  6
  7 51  1  6
  9 52  1  1
 10 53  1  1
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  6
 16 59  1  0
 17 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  0
 24 67  1  6
 25 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 33 73  1  0
 34 74  1  1
 35 75  1  0
 37 76  1  6
 38 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  1
 41 81  1  0
 42 82  1  6
 43 83  1  0
M  END


  Mrv1652307012119513D          

 83 86  0  0  0  0            999 V2000
   -6.0061    2.0144   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    1.8571   -0.7268 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7263    1.7680    0.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2856    1.6229   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8689    0.3696   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.3422   -1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0283   -0.3395   -1.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1329    0.1886   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.7657   -0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2706   -0.7169    0.6810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2797   -1.5145    1.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.4868    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -2.3335    3.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.6844    3.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.3396    0.9333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8522   -1.7310    2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -0.3834    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0158   -1.0124    0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -0.5727    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    0.6214    1.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633   -1.2896    1.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.1193   -0.9360 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1682    1.5051   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -0.6490   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7854   -1.9063   -1.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.2611   -3.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.5049   -3.7833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4299    0.6140   -4.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.5660   -2.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0403   -1.9306   -2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -2.5358   -3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -3.7562   -3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -1.5445   -3.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.3226   -2.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8144    0.8039   -3.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.9686    1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    1.0240    2.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8258    1.3760    3.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9918    0.4160    4.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.9826    2.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3677   -0.0585    3.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    0.7962    1.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3652    1.1903    1.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    2.7805    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    2.4091   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    1.0478   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    2.4993   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    2.7804    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    2.4087   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.3559   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.4360   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -1.7648   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.3098    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -2.8221    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -2.4618    4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -1.0243    4.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.2298    3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2609    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -1.5163    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.4657    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    1.4035    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    0.7278    2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -2.3512    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.7407    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -0.0245   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.9575   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.1300   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -2.5684   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.4674   -4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.8458   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3515   -5.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    1.5241   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -1.6656   -4.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.4841   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.5298   -4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.0077    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    2.3474    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.4569    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    0.7121    4.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.9188    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704   -0.1452    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.2476    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.6667    2.7781 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
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  4 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
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42  3  1  0  0  0  0
 29  6  1  0  0  0  0
 24  9  1  0  0  0  0
 34 29  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  1  0  0  0
  4 49  1  6  0  0  0
  6 50  1  6  0  0  0
  7 51  1  6  0  0  0
  9 52  1  1  0  0  0
 10 53  1  1  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  6  0  0  0
 16 59  1  0  0  0  0
 17 60  1  1  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  6  0  0  0
 23 66  1  0  0  0  0
 24 67  1  6  0  0  0
 25 68  1  0  0  0  0
 27 69  1  6  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  1  0  0  0
 35 75  1  0  0  0  0
 37 76  1  6  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  1  0  0  0
 41 81  1  0  0  0  0
 42 82  1  6  0  0  0
 43 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])[C@]3([H])N=C(N([H])[H])N([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]22OC(=O)N([H])[C@]2([H])O[H])[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H40N8O13/c1-4-22(18(37)30-21(38)43-22)15(42-16-8(27-2)12(35)9(32)5(3-31)40-16)17(39-4)41-14-7(29-20(25)26)10(33)6(28-19(23)24)11(34)13(14)36/h4-18,27,31-37H,3H2,1-2H3,(H,30,38)(H4,23,24,28)(H4,25,26,29)/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13-,14-,15+,16+,17+,18-,22-/m1/s1

> <INCHI_KEY>
DGVZNVLARKDWED-SWFKCVFYSA-N

> <FORMULA>
C22H40N8O13

> <MOLECULAR_WEIGHT>
624.605

> <EXACT_MASS>
624.27148338

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.649090752044074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-[(1S,2R,3R,4S,5R,6R)-3-[(diaminomethylidene)amino]-6-{[(4R,5R,6R,8R,9R)-9-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-oxo-1,7-dioxa-3-azaspiro[4.4]nonan-8-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-6.8239451447884125

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
11.938883778861738

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.306246317387766

> <JCHEM_PKA_STRONGEST_BASIC>
10.223512334793115

> <JCHEM_POLAR_SURFACE_AREA>
357.69000000000005

> <JCHEM_REFRACTIVITY>
135.36150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-[(1S,2R,3R,4S,5R,6R)-3-[(diaminomethylidene)amino]-6-{[(4R,5R,6R,8R,9R)-9-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-oxo-1,7-dioxa-3-azaspiro[4.4]nonan-8-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -6.0061    2.0144   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    1.8571   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.7680    0.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2856    1.6229   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8689    0.3696   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.3422   -1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0283   -0.3395   -1.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1329    0.1886   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.7657   -0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2706   -0.7169    0.6810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2797   -1.5145    1.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.4868    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -2.3335    3.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.6844    3.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.3396    0.9333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8522   -1.7310    2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -0.3834    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0158   -1.0124    0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -0.5727    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    0.6214    1.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633   -1.2896    1.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.1193   -0.9360 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1682    1.5051   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -0.6490   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7854   -1.9063   -1.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.2611   -3.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.5049   -3.7833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4299    0.6140   -4.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.5660   -2.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0403   -1.9306   -2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -2.5358   -3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -3.7562   -3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -1.5445   -3.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.3226   -2.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8144    0.8039   -3.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.9686    1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    1.0240    2.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8258    1.3760    3.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.4160    4.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.9826    2.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3677   -0.0585    3.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    0.7962    1.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3652    1.1903    1.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    2.7805    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    2.4091   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197    1.0478   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    2.4993   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    2.7804    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    2.4087   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.3559   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.4360   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -1.7648   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.3098    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -2.8221    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -2.4618    4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -1.0243    4.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.2298    3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2609    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -1.5163    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.4657    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    1.4035    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    0.7278    2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -2.3512    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.7407    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -0.0245   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.9575   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.1300   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -2.5684   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.4674   -4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.8458   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3515   -5.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    1.5241   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -1.6656   -4.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.4841   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.5298   -4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.0077    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    2.3474    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.4569    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    0.7121    4.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.9188    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704   -0.1452    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.2476    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.6667    2.7781 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
 11 12  2  3
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 29  6  1  0
 24  9  1  0
 34 29  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  1
  4 49  1  6
  6 50  1  6
  7 51  1  6
  9 52  1  1
 10 53  1  1
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  6
 16 59  1  0
 17 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  0
 24 67  1  6
 25 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 33 73  1  0
 34 74  1  1
 35 75  1  0
 37 76  1  6
 38 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  1
 41 81  1  0
 42 82  1  6
 43 83  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      -6.006   2.014  -0.382  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.635   1.857  -0.727  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.726   1.768   0.339  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.286   1.623  -0.022  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.869   0.370  -0.439  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.300   0.342  -1.660  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.028  -0.340  -1.833  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.133   0.189  -1.266  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.037  -0.766  -0.797  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.271  -0.717   0.681  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.280  -1.515   1.391  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.116  -1.487   2.651  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.096  -2.333   3.207  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.863  -0.684   3.546  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.639  -1.340   0.933  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.852  -1.731   2.229  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.717  -0.383   0.456  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.016  -1.012   0.479  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.043  -0.573   1.107  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.005   0.621   1.872  0.00  0.00           N+0
HETATM   21  N   UNK     0       8.263  -1.290   1.047  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.406   0.119  -0.936  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.168   1.505  -0.947  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.307  -0.649  -1.588  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.785  -1.906  -1.945  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.173  -0.261  -3.280  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.106  -0.505  -3.783  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.430   0.614  -4.728  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.047  -0.566  -2.607  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.040  -1.931  -2.181  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.922  -2.536  -3.101  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.985  -3.756  -3.419  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.789  -1.545  -3.666  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.447  -0.323  -2.889  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.814   0.804  -3.563  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.560   1.969   1.109  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.718   1.024   2.098  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.826   1.376   3.293  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.992   0.416   4.266  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.129   0.983   2.574  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.368  -0.059   3.480  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.121   0.796   1.440  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.365   1.190   1.919  0.00  0.00           O+0
HETATM   44  H   UNK     0      -6.195   2.781   0.405  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.534   2.409  -1.298  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.520   1.048  -0.156  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.358   2.499  -1.476  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.779   2.780   0.874  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.060   2.409  -0.788  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.285   1.356  -2.161  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.102  -1.436  -1.720  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.568  -1.765  -1.022  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.208   0.310   1.108  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.539  -2.822   2.561  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.015  -2.462   4.228  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.022  -1.024   4.510  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.248   0.230   3.254  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.683  -2.261   0.309  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.799  -1.516   2.491  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.731   0.466   1.153  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.629   1.403   1.583  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.375   0.728   2.704  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.291  -2.351   0.989  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.160  -0.741   1.060  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.314  -0.025  -1.555  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.060   1.958  -0.920  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.052  -0.130  -2.547  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.060  -2.568  -2.049  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.098  -1.467  -4.329  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.491   0.846  -5.300  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.192   0.352  -5.473  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.662   1.524  -4.157  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.471  -1.666  -4.420  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.032  -0.484  -1.940  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.425   0.530  -4.316  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.434   0.008   1.772  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.165   2.347   3.740  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.216   1.457   2.995  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.646   0.712   4.959  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.410   1.919   3.144  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.370  -0.145   3.529  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.065  -0.248   1.123  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.286   1.667   2.778  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47                                                  
CONECT    3    2    4   42   48                                             
CONECT    4    3    5   36   49                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   29   50                                             
CONECT    7    6    8   26   51                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   24   52                                             
CONECT   10    9   11   15   53                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   54   55                                                  
CONECT   14   12   56   57                                                  
CONECT   15   10   16   17   58                                             
CONECT   16   15   59                                                       
CONECT   17   15   18   22   60                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   61   62                                                  
CONECT   21   19   63   64                                                  
CONECT   22   17   23   24   65                                             
CONECT   23   22   66                                                       
CONECT   24   22   25    9   67                                             
CONECT   25   24   68                                                       
CONECT   26    7   27                                                       
CONECT   27   26   28   29   69                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   30    6   34                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   73                                                  
CONECT   34   33   35   29   74                                             
CONECT   35   34   75                                                       
CONECT   36    4   37                                                       
CONECT   37   36   38   40   76                                             
CONECT   38   37   39   77   78                                             
CONECT   39   38   79                                                       
CONECT   40   37   41   42   80                                             
CONECT   41   40   81                                                       
CONECT   42   40   43    3   82                                             
CONECT   43   42   83                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -6.0061    2.0144   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    1.8571   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.7680    0.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2856    1.6229   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8689    0.3696   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.3422   -1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0283   -0.3395   -1.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1329    0.1886   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.7657   -0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2706   -0.7169    0.6810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2797   -1.5145    1.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.4868    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -2.3335    3.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.6844    3.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.3396    0.9333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8522   -1.7310    2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -0.3834    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0158   -1.0124    0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -0.5727    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    0.6214    1.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633   -1.2896    1.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.1193   -0.9360 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1682    1.5051   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -0.6490   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7854   -1.9063   -1.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.2611   -3.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.5049   -3.7833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4299    0.6140   -4.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.5660   -2.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0403   -1.9306   -2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -2.5358   -3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8144    0.8039   -3.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8258    1.3760    3.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0147   -2.4618    4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -1.0243    4.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.2298    3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2609    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7307    0.4657    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    1.4035    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    0.7278    2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -2.3512    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.7407    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -0.0245   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.9575   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.1300   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -2.5684   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.4674   -4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.8458   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3515   -5.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    1.5241   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -1.6656   -4.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.4841   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.5298   -4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.0077    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6456    0.7121    4.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.9188    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704   -0.1452    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.2476    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.6667    2.7781 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
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 43 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Rhodostreptomycin a	MeSH

Chemical Formula

C₂₂H₄₀N₈O₁₃

Average Mass

624.6050 Da

Monoisotopic Mass

624.27148 Da

IUPAC Name

N''-[(1S,2R,3R,4S,5R,6R)-3-[(diaminomethylidene)amino]-6-{[(4R,5R,6R,8R,9R)-9-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-oxo-1,7-dioxa-3-azaspiro[4.4]nonan-8-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)O[C@H](C)[C@@]11OC(=O)N[C@@H]1O

InChI Identifier

InChI=1S/C22H40N8O13/c1-4-22(18(37)30-21(38)43-22)15(42-16-8(27-2)12(35)9(32)5(3-31)40-16)17(39-4)41-14-7(29-20(25)26)10(33)6(28-19(23)24)11(34)13(14)36/h4-18,27,31-37H,3H2,1-2H3,(H,30,38)(H4,23,24,28)(H4,25,26,29)/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13-,14-,15+,16+,17+,18-,22-/m1/s1

InChI Key

DGVZNVLARKDWED-SWFKCVFYSA-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
Rhodococcus fascians	NPAtlas	18179219

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Streptamine aminoglycoside
Amino cyclitol glycoside
O-glycosyl compound
Glycosyl compound
Cyclohexanol
Oxane
Monosaccharide
Cyclitol or derivatives
Tetrahydrofuran
Oxazoline
Cyclic alcohol
Secondary alcohol
Guanidine
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Polyol
Secondary aliphatic amine
Alkanolamine
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Imine
Amine
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	-2.3	ALOGPS
logP	-6.8	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.36 m³·mol⁻¹	ChemAxon
Polarizability	59.65 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

NPA011182

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kurosawa K, Ghiviriga I, Sambandan TG, Lessard PA, Barbara JE, Rha C, Sinskey AJ: Rhodostreptomycins, antibiotics biosynthesized following horizontal gene transfer from Streptomyces padanus to Rhodococcus fascians. J Am Chem Soc. 2008 Jan 30;130(4):1126-7. doi: 10.1021/ja077821p. Epub 2008 Jan 8. [PubMed:18179219 ]
Jardinez C, Nicolas-Vazquez I, Cruz-Borbolla J, Gonzalez-Ramirez CA, Cepeda M, Correa-Basurto J, Pandiyan T, Miranda R: DFT and docking studies of rhodostreptomycins A and B and their interactions with solvated/nonsolvated Mg(2)(+) and Ca(2)(+) ions. J Mol Model. 2013 Nov;19(11):4823-36. doi: 10.1007/s00894-013-1952-3. Epub 2013 Sep 13. [PubMed:24026575 ]

Showing NP-Card for Rhodostreptomycin B (NP0007494)

MOL for NP0007494 (Rhodostreptomycin B)

3D MOL for NP0007494 (Rhodostreptomycin B)

3D SDF for NP0007494 (Rhodostreptomycin B)

3D-SDF for NP0007494 (Rhodostreptomycin B)

PDB for NP0007494 (Rhodostreptomycin B)

3D PDB for NP0007494 (Rhodostreptomycin B)

SMILES for NP0007494 (Rhodostreptomycin B)

INCHI for NP0007494 (Rhodostreptomycin B)

Structure for NP0007494 (Rhodostreptomycin B)

3D Structure for NP0007494 (Rhodostreptomycin B)