NP-MRD: Showing NP-Card for (1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (NP0222666)

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Record Information

Version

2.0

Created at

2022-09-06 00:33:32 UTC

Updated at

2022-09-06 00:33:33 UTC

NP-MRD ID

NP0222666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

Description

Tetrin B belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on Tetrin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062202332D          

 49 51  0  0  1  0            999 V2000
   13.7455    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9208    1.7656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7919    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4566    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110   -0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697   -0.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8714   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -1.6985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8552   -1.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480   -2.7348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8391   -2.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497   -3.3028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6425   -4.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586   -3.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0603   -3.6367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -2.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6748   -2.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    1.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1197    1.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    2.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2587    3.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    4.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0177    4.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2530    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0232    4.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8304    5.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    5.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8651    5.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6585    4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4123    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0535    4.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6518    4.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5386    3.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8344    2.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6366    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6455    1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    1.1306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4332    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -4.2674    4.1906   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    2.7643   -0.1001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4734    2.7116    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.6758    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    0.9611   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    1.5757   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    2.6643   -2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    2.5591   -2.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.3315   -2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    0.3774   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    0.6969   -0.5369 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0155    0.8151   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    2.0438    0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2620    2.6506   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    2.3978   -0.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8866    1.0374   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    2.4546    0.7269 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0969    3.5165    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    2.7054    1.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6667    2.3983    3.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    1.7514    1.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5761    0.4590    1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.5100    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.8052   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9447   -2.5704   -0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -3.6677   -0.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0202   -4.5245   -1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -3.4717    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -3.3147   -0.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2467   -4.5608   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -3.1018    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -2.5883   -0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5495   -3.3508   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -1.1041   -0.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6906   -2.4727    0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9862   -2.9270    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -2.5000    0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0573    4.8552    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    2.1869   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9838    3.5054   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0
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 13 21  1  0
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 46 24  1  0
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 15 64  1  6
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 43 95  1  0
 43 96  1  0
 44 97  1  1
 45 98  1  0
 46 99  1  1
 49100  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  6
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  6
 33 86  1  0
 34 87  1  1
 35 88  1  0
 36 89  1  0
 37 90  1  0
 41 91  1  1
 42 92  1  0
 42 93  1  0
 42 94  1  0
  2 53  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 21 73  1  1
 22 74  1  0
 19 70  1  1
 20 71  1  0
 20 72  1  0
 17 68  1  1
 18 69  1  0
M  END


  Mrv1652309062202332D          

 49 51  0  0  1  0            999 V2000
   13.7455    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9208    1.7656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7919    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4566    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110   -0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697   -0.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8714   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -1.6985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8552   -1.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480   -2.7348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8391   -2.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497   -3.3028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6425   -4.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586   -3.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0603   -3.6367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -2.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6748   -2.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    1.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1197    1.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    2.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2587    3.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    4.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0177    4.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2530    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0232    4.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8304    5.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    5.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8651    5.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6585    4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4123    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0535    4.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6518    4.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5386    3.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8344    2.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6366    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6455    1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    1.1306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4332    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222666

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H51NO14/c1-18-10-8-6-4-5-7-9-11-22(48-33-31(42)29(35)30(41)20(3)47-33)15-26-28(32(43)44)25(39)17-34(45,49-26)16-21(36)14-24(38)23(37)12-13-27(40)46-19(18)2/h4-13,18-26,28-31,33,36-39,41-42,45H,14-17,35H2,1-3H3,(H,43,44)/b6-4-,7-5-,10-8-,11-9-,13-12-/t18-,19+,20+,21-,22-,23+,24+,25-,26-,28+,29-,30+,31-,33-,34+/m0/s1

> <INCHI_KEY>
QYCUGLCRIRALNM-WACABMFJSA-N

> <FORMULA>
C34H51NO14

> <MOLECULAR_WEIGHT>
697.775

> <EXACT_MASS>
697.330955326

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.33351117348037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6R,7Z,11R,12S,13Z,15Z,17Z,19Z,21R,23S,24R,25S)-21-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

> <JCHEM_LOGP>
-2.491643850182609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.823149502143336

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.579739281910748

> <JCHEM_PKA_STRONGEST_BASIC>
9.113093162178862

> <JCHEM_POLAR_SURFACE_AREA>
258.91999999999996

> <JCHEM_REFRACTIVITY>
177.8643000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6R,7Z,11R,12S,13Z,15Z,17Z,19Z,21R,23S,24R,25S)-21-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      25.658   3.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.119   3.296   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.878   1.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.252   0.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.283  -0.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.038  -1.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.600  -2.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.069  -2.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.547  -2.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.140  -1.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.943  -0.613   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.827  -1.673   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.186  -3.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.663  -3.608   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.023  -5.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.500  -5.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.906  -6.165   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.266  -7.663   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.429  -5.728   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      11.313  -6.788   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.070  -4.231   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.593  -3.794   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.038   0.633   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.486   2.070   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.290   3.384   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.555   4.737   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.683   6.006   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.191   6.530   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.160   7.727   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.100   8.844   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.406   8.633   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.843   9.185   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.483  10.682   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.375   9.346   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.415  10.886   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.896   9.106   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.303   8.479   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.500   7.511   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      23.617   8.571   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      23.405   6.265   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      23.958   4.827   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.455   5.187   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.016   4.777   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.211   3.464   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.672   3.504   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.946   2.110   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.142   0.797   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.877  -0.556   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.602   0.837   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   22                                                  
CONECT   22   21                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   43                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    2   42                                                  
CONECT   42   41                                                            
CONECT   43   26   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   24   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₁NO₁₄

Average Mass

697.7750 Da

Monoisotopic Mass

697.33096 Da

IUPAC Name

(1R,3S,5R,6R,7Z,11R,12S,13Z,15Z,17Z,19Z,21R,23S,24R,25S)-21-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@@H](O)[C@H](O)\C=C/C(=O)O[C@H](C)[C@@H](C)\C=C/C=C\C=C/C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O

InChI Identifier

InChI=1S/C34H51NO14/c1-18-10-8-6-4-5-7-9-11-22(48-33-31(42)29(35)30(41)20(3)47-33)15-26-28(32(43)44)25(39)17-34(45,49-26)16-21(36)14-24(38)23(37)12-13-27(40)46-19(18)2/h4-13,18-26,28-31,33,36-39,41-42,45H,14-17,35H2,1-3H3,(H,43,44)/b6-4-,7-5-,10-8-,11-9-,13-12-/t18-,19+,20+,21-,22-,23+,24+,25-,26-,28+,29-,30+,31-,33-,34+/m0/s1

InChI Key

QYCUGLCRIRALNM-WACABMFJSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
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	-2.5	ChemAxon
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	258.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.86 m³·mol⁻¹	ChemAxon
Polarizability	71.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132472914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (NP0222666)

MOL for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

3D MOL for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

3D SDF for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

3D-SDF for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

PDB for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

3D PDB for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

SMILES for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

INCHI for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

Structure for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)

3D Structure for NP0222666 ((1r,3s,5r,6r,7z,11r,12s,13z,15z,17z,19z,21r,23s,24r,25s)-21-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid)