NP-MRD: Showing NP-Card for Sporeamicin C (NP0005164)

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Record Information

Version

2.0

Created at

2020-12-09 02:29:33 UTC

Updated at

2021-07-15 16:51:13 UTC

NP-MRD ID

NP0005164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sporeamicin C

Provided By

NPAtlas

Description

2-Ethyl-9-hydroxy-6-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-8-{[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]Pentadec-12-ene-4,14-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Sporeamicin C is found in Saccharopolyspora. Sporeamicin C was first documented in 1992 (PMID: 1500342). Based on a literature review very few articles have been published on 2-ethyl-9-hydroxy-6-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-8-{[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]Pentadec-12-ene-4,14-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

110113  0  0  0  0            999 V2000
    2.3444    5.1075   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    4.8644   -1.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    4.1901   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0733    3.0147   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.7098   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.0974   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.8030   -0.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9882    1.3489    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -0.5892   -0.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9489   -1.3829   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.1430    0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3295   -1.5506   -0.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3608   -2.6180   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7682   -2.0409    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -3.0628   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -3.9971   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -3.7631    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2684   -4.1546    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -3.4077    1.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8872   -2.7886    2.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -2.7522    1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.8438    0.6516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3856   -2.3953    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.4425    0.5187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3423   -0.9486   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -1.7543   -0.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3001   -3.1074   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -3.7554    0.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0019   -5.1990    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -3.4435   -0.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5456   -2.4680   -1.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9774   -3.2103   -2.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -4.2972   -2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -1.2824   -0.8637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3552   -0.6023   -2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    0.8430    1.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5980    0.9562    2.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    0.6983    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    2.0787    0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6403    3.3228    0.8185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8238    3.6757   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    4.4128    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    5.3128    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    5.7438    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    5.8205    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    6.6248    1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    5.1272   -0.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0567    6.2795   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    4.5476   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    4.8370   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    4.4513   -3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    6.1851   -3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    5.8096   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    4.2248   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    4.0299    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.6746   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    2.0686    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.5842    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.8625    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -0.7882   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -2.9859   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.9423   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.9561    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.5953   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -1.2077    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -2.7629    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -3.5369   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -4.3690   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033   -4.8798   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -4.6753    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -4.8267    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -4.4249    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -2.9743    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.7128    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -3.2334    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.8336    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -2.9374    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -2.7619    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -2.4073   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -1.1032    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -1.7928    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -3.2600    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -5.8878   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -5.2905    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415   -5.4843    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746   -4.2962   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -2.8643    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5696   -2.0931   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -2.7531   -3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -5.3006   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242   -4.3763   -3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -4.2838   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137   -0.6714   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -0.4891   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    1.4154    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.5533    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -0.0612    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    1.1594    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.3437    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883    2.0507   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    3.1963    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847    3.5517    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    4.7748   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    3.1381   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    4.8375    3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    6.3481    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    6.3336    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    6.8061   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    7.0524   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    5.9520   -2.6920 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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 47  3  1  0  0  0  0
 21 11  1  0  0  0  0
 34 26  1  0  0  0  0
 49 42  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  1  0  0  0
  7 56  1  6  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  6  0  0  0
 11 61  1  6  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 14 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  6  0  0  0
 18 71  1  0  0  0  0
 19 72  1  1  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 22 76  1  1  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  1  0  0  0
 26 81  1  1  0  0  0
 28 82  1  1  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 31 88  1  6  0  0  0
 32 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 34 93  1  1  0  0  0
 35 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  1  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    2.3444    5.1075   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    4.8644   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    4.1901   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0733    3.0147   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.7098   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.0974   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.8030   -0.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9882    1.3489    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -0.5892   -0.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9489   -1.3829   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.1430    0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3295   -1.5506   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -2.6180   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7682   -2.0409    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -3.0628   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -3.9971   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -3.7631    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2684   -4.1546    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -3.4077    1.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8872   -2.7886    2.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -2.7522    1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.8438    0.6516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3856   -2.3953    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.4425    0.5187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3423   -0.9486   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -1.7543   -0.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3001   -3.1074   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -3.7554    0.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0019   -5.1990    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118013D          

110113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](OC([H])([H])[H])(C([H])([H])[H])C3([H])[H])[C@@]([H])(C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]3(OC(=C(C3=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H61NO12/c1-13-24-36(10)29(39)19(4)27(49-36)17(2)15-34(8,42)31(48-33-26(38)23(37-11)14-18(3)44-33)20(5)28(21(6)32(41)46-24)47-25-16-35(9,43-12)30(40)22(7)45-25/h17-18,20-26,28,30-31,33,37-38,40,42H,13-16H2,1-12H3/t17-,18+,20-,21-,22+,23-,24-,25-,26-,28-,30-,31-,33-,34+,35-,36+/m0/s1

> <INCHI_KEY>
PLXBYEZLPVFWDI-UHFFFAOYSA-N

> <FORMULA>
C36H61NO12

> <MOLECULAR_WEIGHT>
699.879

> <EXACT_MASS>
699.419376408

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.65465728569087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S,7S,9R,11S)-2-ethyl-9-hydroxy-6-{[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-{[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.277203228666668

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.214288942211038

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.62082808932217

> <JCHEM_PKA_STRONGEST_BASIC>
9.640429241939238

> <JCHEM_POLAR_SURFACE_AREA>
171.47

> <JCHEM_REFRACTIVITY>
178.74190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,7S,9R,11S)-2-ethyl-9-hydroxy-6-{[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-{[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    2.3444    5.1075   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    4.8644   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    4.1901   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0733    3.0147   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.7098   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.0974   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.8030   -0.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9882    1.3489    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -0.5892   -0.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9489   -1.3829   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.1430    0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3295   -1.5506   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -2.6180   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7682   -2.0409    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -3.0628   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -3.9971   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -3.7631    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2684   -4.1546    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -3.4077    1.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8872   -2.7886    2.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -2.7522    1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.8438    0.6516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3856   -2.3953    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.4425    0.5187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3423   -0.9486   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3001   -3.1074   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -3.7554    0.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0019   -5.1990    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5456   -2.4680   -1.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7549   -4.2972   -2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -1.2824   -0.8637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3552   -0.6023   -2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    0.8430    1.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5980    0.9562    2.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    0.6983    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    2.0787    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    3.3228    0.8185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8238    3.6757   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    4.4128    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    5.3128    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    5.7438    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    5.8205    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    6.6248    1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    5.1272   -0.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0567    6.2795   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    4.5476   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    4.8370   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    4.4513   -3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    6.1851   -3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    5.8096   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    4.2248   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    4.0299    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.6746   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    2.0686    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.5842    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.8625    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -0.7882   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -2.9859   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.9423   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.9561    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.5953   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -1.2077    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -2.7629    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -3.5369   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -4.3690   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033   -4.8798   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -4.6753    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -4.8267    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -4.4249    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -2.9743    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.7128    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -3.2334    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.8336    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -2.9374    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -2.7619    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -2.4073   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3063   -5.8878   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6415   -5.4843    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746   -4.2962   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -2.8643    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5696   -2.0931   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -2.7531   -3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -5.3006   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242   -4.3763   -3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -4.2838   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137   -0.6714   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -0.4891   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    1.4154    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.5533    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -0.0612    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    1.1594    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.3437    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883    2.0507   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    3.1963    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847    3.5517    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    4.7748   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    3.1381   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    4.8375    3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    6.3481    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    6.3336    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    6.8061   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    7.0524   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    5.9520   -2.6920 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 24 36  1  0
 36 37  1  0
 36 38  1  1
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  6
 47 49  1  0
 47  3  1  0
 21 11  1  0
 34 26  1  0
 49 42  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  1
  7 56  1  6
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  6
 11 61  1  6
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  6
 18 71  1  0
 19 72  1  1
 20 73  1  0
 20 74  1  0
 20 75  1  0
 22 76  1  1
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  1
 26 81  1  1
 28 82  1  1
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  6
 32 89  1  0
 33 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  1
 35 94  1  0
 37 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  1
 41102  1  0
 41103  1  0
 41104  1  0
 44105  1  0
 44106  1  0
 44107  1  0
 48108  1  0
 48109  1  0
 48110  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       2.344   5.107  -2.938  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.485   4.864  -1.476  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.249   4.190  -0.843  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.073   3.015  -1.500  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.944   1.710  -1.314  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.145   1.097  -2.145  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.546   0.803  -0.325  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.988   1.349   0.971  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.947  -0.589  -0.252  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.949  -1.383  -0.019  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.908  -2.143   0.203  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.330  -1.551  -0.053  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.361  -2.618  -0.245  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.768  -2.041   0.066  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.393  -3.063  -1.570  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.410  -3.997  -1.708  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.077  -3.763   0.661  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.268  -4.155   1.258  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.119  -3.408   1.769  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.887  -2.789   2.945  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.023  -2.752   1.430  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.207  -0.844   0.652  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.386  -2.395   0.409  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.588  -0.443   0.519  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.342  -0.949  -0.547  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.406  -1.754  -0.189  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.300  -3.107  -0.507  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.273  -3.755   0.293  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.002  -5.199   0.532  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.678  -3.443  -0.125  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.546  -2.468  -1.306  0.00  0.00           C+0
HETATM   32  N   UNK     0      -4.977  -3.210  -2.370  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.755  -4.297  -2.845  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.678  -1.282  -0.864  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.355  -0.602  -2.033  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.124   0.843   1.064  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.598   0.956   2.505  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.519   0.698   1.247  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.927   2.079   0.360  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.640   3.323   0.819  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.824   3.676  -0.070  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.644   4.413   0.625  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.056   5.313   1.362  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.508   5.744   2.686  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.144   5.821   0.670  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.000   6.625   1.061  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.113   5.127  -0.674  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.057   6.279  -1.667  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.172   4.548  -0.694  0.00  0.00           O+0
HETATM   50  H   UNK     0       3.299   4.837  -3.502  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.585   4.451  -3.400  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.232   6.185  -3.154  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.721   5.810  -0.916  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.389   4.225  -1.309  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.653   4.030   0.231  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.563   0.675  -0.886  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.261   2.069   1.363  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.063   0.584   1.780  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.978   1.863   0.979  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.528  -0.788  -1.263  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.958  -2.986  -0.569  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.288  -0.942  -0.991  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.677  -0.956   0.807  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.185  -1.595  -0.857  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.578  -1.208   0.767  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.402  -2.763   0.575  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.390  -3.537  -1.444  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.518  -4.369  -2.738  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.303  -4.880  -1.058  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.705  -4.675   0.105  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.078  -4.827   1.958  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.797  -4.425   2.178  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.955  -2.974   2.776  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.710  -1.713   3.050  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.522  -3.233   3.915  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.116  -0.834   1.736  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.526  -2.937   0.475  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.127  -2.762   1.107  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.689  -2.407  -0.672  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.093  -1.103   1.368  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.526  -1.793   0.940  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.161  -3.260   1.308  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.306  -5.888  -0.259  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.964  -5.290   0.898  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.641  -5.484   1.425  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.275  -4.296  -0.442  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.259  -2.864   0.634  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.570  -2.093  -1.499  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.333  -2.753  -3.004  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.376  -5.301  -2.479  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.724  -4.376  -3.965  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.824  -4.284  -2.539  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.314  -0.671  -0.182  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.230  -0.489  -2.518  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.356   1.415   3.166  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.695   1.553   2.571  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.405  -0.061   2.918  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.943   1.159   0.497  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.845   2.344   0.597  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.988   2.051  -0.741  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.922   3.196   1.877  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.785   3.552   0.466  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.812   4.775  -0.347  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.797   3.138  -1.040  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.691   4.838   3.311  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.712   6.348   3.189  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.445   6.334   2.561  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.921   6.806  -1.404  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.815   7.052  -1.480  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.086   5.952  -2.692  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4   47   55                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   56                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   10   22   60                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21   61                                             
CONECT   12   11   13   62   63                                             
CONECT   13   12   14   15   17                                             
CONECT   14   13   64   65   66                                             
CONECT   15   13   16                                                       
CONECT   16   15   67   68   69                                             
CONECT   17   13   18   19   70                                             
CONECT   18   17   71                                                       
CONECT   19   17   20   21   72                                             
CONECT   20   19   73   74   75                                             
CONECT   21   19   11                                                       
CONECT   22    9   23   24   76                                             
CONECT   23   22   77   78   79                                             
CONECT   24   22   25   36   80                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   34   81                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   82                                             
CONECT   29   28   83   84   85                                             
CONECT   30   28   31   86   87                                             
CONECT   31   30   32   34   88                                             
CONECT   32   31   33   89                                                  
CONECT   33   32   90   91   92                                             
CONECT   34   31   35   26   93                                             
CONECT   35   34   94                                                       
CONECT   36   24   37   38   39                                             
CONECT   37   36   95   96   97                                             
CONECT   38   36   98                                                       
CONECT   39   36   40   99  100                                             
CONECT   40   39   41   42  101                                             
CONECT   41   40  102  103  104                                             
CONECT   42   40   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43  105  106  107                                             
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49    3                                             
CONECT   48   47  108  109  110                                             
CONECT   49   47   42                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  226    0
END

RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    2.3444    5.1075   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    4.8644   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    4.1901   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0733    3.0147   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.7098   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.0974   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₆₁NO₁₂

Average Mass

699.8790 Da

Monoisotopic Mass

699.41938 Da

IUPAC Name

(1R,2S,5S,6S,7S,9R,11S)-2-ethyl-9-hydroxy-6-{[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-{[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(NC)C2O)C(C)(O)CC(C)C2=C(C)C(=O)C1(C)O2

InChI Identifier

InChI=1S/C36H61NO12/c1-13-24-36(10)29(39)19(4)27(49-36)17(2)15-34(8,42)31(48-33-26(38)23(37-11)14-18(3)44-33)20(5)28(21(6)32(41)46-24)47-25-16-35(9,43-12)30(40)22(7)45-25/h17-18,20-26,28,30-31,33,37-38,40,42H,13-16H2,1-12H3

InChI Key

PLXBYEZLPVFWDI-UHFFFAOYSA-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
Saccharopolyspora	NPAtlas	1500342

Species Where Detected

Species Name	Source	Reference
Saccharopolyspora sp. L53-18	KNApSAcK Database	22123792

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
Glycosyl compound
O-glycosyl compound
3-furanone
Oxane
Monosaccharide
Dihydrofuran
Vinylogous ester
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Oxacycle
Ether
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organic nitrogen compound
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	2.68	ALOGPS
logP	3.28	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	171.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	178.74 m³·mol⁻¹	ChemAxon
Polarizability	76.65 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

NPA020627

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

84032

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morishita A, Murofushi S, Ishizawa K, Mutoh N, Yaginuma S: Isolation and characterization of sporeamicin C. J Antibiot (Tokyo). 1992 Jun;45(6):1011-5. doi: 10.7164/antibiotics.45.1011. [PubMed:1500342 ]

Showing NP-Card for Sporeamicin C (NP0005164)

MOL for NP0005164 (Sporeamicin C)

3D MOL for NP0005164 (Sporeamicin C)

3D SDF for NP0005164 (Sporeamicin C)

3D-SDF for NP0005164 (Sporeamicin C)

PDB for NP0005164 (Sporeamicin C)

3D PDB for NP0005164 (Sporeamicin C)

SMILES for NP0005164 (Sporeamicin C)

INCHI for NP0005164 (Sporeamicin C)

Structure for NP0005164 (Sporeamicin C)

3D Structure for NP0005164 (Sporeamicin C)