NP-MRD: Showing NP-Card for Marcellomycin (NP0023272)

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Record Information

Version

2.0

Created at

2021-01-06 08:22:45 UTC

Updated at

2021-07-15 17:41:18 UTC

NP-MRD ID

NP0023272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Marcellomycin

Provided By

NPAtlas

Description

Marcellomycin is found in Streptomyces. Marcellomycin was first documented in 1977 (PMID: 885811). Based on a literature review very few articles have been published on methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

115121  0  0  0  0            999 V2000
   -5.7969    4.3218    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    3.3902    2.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4811    3.2970    1.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8383    4.5216    1.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    2.3100    2.6743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8332    0.8868    2.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7245    0.4947    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.6320    1.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0800   -1.5234    0.7128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1893   -0.7942   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4202   -1.2242   -1.6249 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1217   -2.5786   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2837   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.9075    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723   -1.8927   -0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -1.4511   -0.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3468   -2.2143   -0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3341   -2.5469   -1.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4664   -3.1847   -0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -1.2511   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4164   -0.5240   -1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369   -0.2350   -1.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1447    1.1749   -1.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5946    1.4061   -0.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4138    1.2283   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649    0.5074    0.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1416   -0.2759   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937   -0.4385    0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3064   -1.4055    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -1.0737   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -0.4991   -2.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4179    0.7892   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.3235   -2.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -1.0703    1.7185 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2739   -2.4886    2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -0.2840    2.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.6427    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    1.5955    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    1.3532   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541    0.2147    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -0.7136    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -0.4859    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -1.4762    2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -1.9129    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -2.7555    1.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0047   -2.1894    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7308   -3.3375    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4757   -4.3258    1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8671   -3.5357   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2215   -2.6234   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4683   -1.4622   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286   -0.6089   -2.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3459   -1.2131   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588   -0.0088   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8513    0.8677   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    2.7518    0.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8170    3.7987   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    4.9807   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    3.7161   -1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    4.8491   -2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    4.2150    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183    3.9480    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    5.3865    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    3.7647    3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    2.4069    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    5.2091    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    2.5220    3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    2.6546    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    0.2483    3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.1666    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.4601    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -2.5521    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    0.2888   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -2.6102   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -3.1322   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -3.0251   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.7197   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.1684   -3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -0.5433   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    0.0725   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -0.3797   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -1.5291    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -3.1614    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -3.1907   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -3.5302   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   -1.4631   -2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -0.5554   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    1.8144   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    1.6882   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740    2.4746   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    2.0888   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    1.0161    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   -0.6545   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    0.1658    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184   -1.3759    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   -1.0603    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9176   -2.4242    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -0.2413   -3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    1.2225   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    1.5638   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    0.7512   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -0.6004    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -2.7818    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -3.2264    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -2.7014    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    2.0796   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.4511    3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7598   -4.3979    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4670   -4.4532   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1132   -2.8239   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6234    0.2317   -2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    2.3298    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    5.7098   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052    5.1031   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    4.6375   -3.7355 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  6  0  0  0
  3  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  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 56  3  1  0  0  0  0
 36  8  1  0  0  0  0
 42 37  1  0  0  0  0
 53 46  1  0  0  0  0
 33 16  1  0  0  0  0
 54 40  1  0  0  0  0
 30 22  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  0  0  0  0
  2 65  1  0  0  0  0
  4 66  1  0  0  0  0
  5 67  1  0  0  0  0
  5 68  1  0  0  0  0
  6 69  1  1  0  0  0
  8 70  1  1  0  0  0
  9 71  1  0  0  0  0
  9 72  1  0  0  0  0
 10 73  1  6  0  0  0
 12 74  1  0  0  0  0
 12 75  1  0  0  0  0
 12 76  1  0  0  0  0
 13 77  1  0  0  0  0
 13 78  1  0  0  0  0
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 16 81  1  1  0  0  0
 17 82  1  0  0  0  0
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 18 84  1  6  0  0  0
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 26 92  1  1  0  0  0
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 28 94  1  1  0  0  0
 29 95  1  0  0  0  0
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 31 98  1  6  0  0  0
 32 99  1  0  0  0  0
 32100  1  0  0  0  0
 32101  1  0  0  0  0
 34102  1  1  0  0  0
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 56112  1  6  0  0  0
 60113  1  0  0  0  0
 60114  1  0  0  0  0
 60115  1  0  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -5.7969    4.3218    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    3.3902    2.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    3.2970    1.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8383    4.5216    1.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    2.3100    2.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.8868    2.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7245    0.4947    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.6320    1.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0800   -1.5234    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -0.7942   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4202   -1.2242   -1.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -2.5786   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2837   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.9075    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723   -1.8927   -0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -1.4511   -0.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3468   -2.2143   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -2.5469   -1.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4664   -3.1847   -0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -1.2511   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4164   -0.5240   -1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108173D          

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  -10.4670   -4.4532   -0.1579 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
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 60115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C4=C(C(O[H])=C3C(=O)C2=C(O[H])C([H])=C1[H])[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]4([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3/t16-,17-,18-,21-,24-,25-,26-,27-,28-,29-,34-,35+,39+,40+,42+/m0/s1

> <INCHI_KEY>
VJRAUFKOOPNFIQ-TVEKBUMESA-N

> <FORMULA>
C42H55NO17

> <MOLECULAR_WEIGHT>
845.892

> <EXACT_MASS>
845.346999315

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
87.13725171861148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
3.2604306087259163

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.745174651275784

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.497860704450114

> <JCHEM_PKA_STRONGEST_BASIC>
8.192045397162111

> <JCHEM_POLAR_SURFACE_AREA>
260.66999999999996

> <JCHEM_REFRACTIVITY>
207.5380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -5.7969    4.3218    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    3.3902    2.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    3.2970    1.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8383    4.5216    1.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    2.3100    2.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.8868    2.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7245    0.4947    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.6320    1.9648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0800   -1.5234    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -0.7942   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4202   -1.2242   -1.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -2.5786   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2837   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.9075    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723   -1.8927   -0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -1.4511   -0.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3468   -2.2143   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -2.5469   -1.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4664   -3.1847   -0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -1.2511   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4164   -0.5240   -1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369   -0.2350   -1.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1447    1.1749   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5946    1.4061   -0.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4138    1.2283   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649    0.5074    0.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1416   -0.2759   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937   -0.4385    0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3064   -1.4055    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -1.0737   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -0.4991   -2.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4179    0.7892   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.3235   -2.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -1.0703    1.7185 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2739   -2.4886    2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -0.2840    2.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.6427    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    1.5955    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    1.3532   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541    0.2147    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -0.7136    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -0.4859    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -1.4762    2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -1.9129    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -2.7555    1.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0047   -2.1894    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7308   -3.3375    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4757   -4.3258    1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8671   -3.5357   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2215   -2.6234   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4683   -1.4622   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286   -0.6089   -2.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3459   -1.2131   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588   -0.0088   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8513    0.8677   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    2.7518    0.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8170    3.7987   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    4.9807   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    3.7161   -1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    4.8491   -2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    4.2150    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183    3.9480    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    5.3865    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    3.7647    3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    2.4069    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    5.2091    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8261    2.0888   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    1.0161    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   -0.6545   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    0.1658    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4115    1.2225   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1793   -0.6004    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2170   -2.7014    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7598   -4.3979    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4670   -4.4532   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1132   -2.8239   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6234    0.2317   -2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4961    5.7098   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052    5.1031   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    4.6375   -3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 60115  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.797   4.322   2.103  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.763   3.390   2.619  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.481   3.297   1.880  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.838   4.522   1.833  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.625   2.310   2.674  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.833   0.887   2.291  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.724   0.495   1.558  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.069  -0.632   1.965  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.080  -1.523   0.713  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.189  -0.794  -0.286  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.420  -1.224  -1.625  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.122  -2.579  -1.915  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.039  -0.284  -2.620  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.210  -0.908   0.180  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.972  -1.893  -0.400  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.208  -1.451  -0.837  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.347  -2.214  -0.258  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.334  -2.547  -1.364  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.466  -3.185  -0.892  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.721  -1.251  -2.093  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.416  -0.524  -1.138  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.737  -0.235  -1.499  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.145   1.175  -1.273  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.595   1.406  -0.955  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.414   1.228  -2.070  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.065   0.507   0.152  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.142  -0.276  -0.300  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.894  -0.439   0.454  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.306  -1.406   1.541  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.602  -1.074  -0.736  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.458  -0.499  -2.462  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.418   0.789  -1.711  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.328  -1.323  -2.220  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.192  -1.070   1.718  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.274  -2.489   2.158  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.240  -0.284   2.292  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.091   0.643   1.514  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.467   1.595   0.550  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.584   1.353  -0.175  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.354   0.215   0.001  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.004  -0.714   0.931  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.843  -0.486   1.702  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.567  -1.476   2.618  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.810  -1.913   1.103  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.452  -2.756   1.979  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.005  -2.189   0.315  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.731  -3.337   0.507  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.476  -4.326   1.402  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.867  -3.536  -0.297  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.222  -2.623  -1.221  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.468  -1.462  -1.399  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.929  -0.609  -2.370  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.346  -1.213  -0.641  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.559  -0.009  -0.831  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.851   0.868  -1.676  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.587   2.752   0.465  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.817   3.799  -0.471  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.986   4.981  -0.034  0.00  0.00           O+0
HETATM   59  O   UNK     0      -3.886   3.716  -1.854  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.122   4.849  -2.678  0.00  0.00           C+0
HETATM   61  H   UNK     0      -6.681   4.215   2.812  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.218   3.948   1.140  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.567   5.386   2.130  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.494   3.765   3.654  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.254   2.407   2.795  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.229   5.209   2.436  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.822   2.522   3.744  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.567   2.655   2.486  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.896   0.248   3.180  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.505  -1.167   2.820  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.113  -1.460   0.306  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.834  -2.552   0.892  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.497   0.289  -0.224  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.868  -2.610  -2.427  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.026  -3.132  -0.962  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.883  -3.025  -2.567  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.086   0.720  -2.139  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.897  -0.168  -3.324  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.885  -0.543  -3.152  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.747   0.073  -0.015  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.273  -0.380  -0.477  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.915  -1.529   0.431  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.085  -3.161   0.244  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.841  -3.191  -2.108  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.039  -3.530  -1.602  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.366  -1.463  -2.942  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.956  -0.555  -2.550  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.949   1.814  -2.192  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.553   1.688  -0.481  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.674   2.475  -0.623  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.826   2.089  -2.354  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.396   1.016   1.063  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.910  -0.655  -1.187  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.047   0.166   0.771  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.418  -1.376   1.669  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.860  -1.060   2.497  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.918  -2.424   1.327  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.536  -0.241  -3.540  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.412   1.222  -1.690  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.042   1.564  -2.260  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.914   0.751  -0.701  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.179  -0.600   2.034  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.469  -2.782   2.869  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.381  -3.226   1.308  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.217  -2.701   2.756  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.874   2.080  -0.920  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.798  -1.451   3.220  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.760  -4.398   2.042  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.467  -4.453  -0.158  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.113  -2.824  -1.822  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.623   0.232  -2.705  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.551   2.330   0.257  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.496   5.710  -2.327  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.205   5.103  -2.561  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.922   4.638  -3.736  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4    5   56                                             
CONECT    4    3   66                                                       
CONECT    5    3    6   67   68                                             
CONECT    6    5    7   37   69                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   36   70                                             
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   14   73                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   74   75   76                                             
CONECT   13   11   77   78   79                                             
CONECT   14   10   15   34   80                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   33   81                                             
CONECT   17   16   18   82   83                                             
CONECT   18   17   19   20   84                                             
CONECT   19   18   85                                                       
CONECT   20   18   21   31   86                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   30   87                                             
CONECT   23   22   24   88   89                                             
CONECT   24   23   25   26   90                                             
CONECT   25   24   91                                                       
CONECT   26   24   27   28   92                                             
CONECT   27   26   93                                                       
CONECT   28   26   29   30   94                                             
CONECT   29   28   95   96   97                                             
CONECT   30   28   22                                                       
CONECT   31   20   32   33   98                                             
CONECT   32   31   99  100  101                                             
CONECT   33   31   16                                                       
CONECT   34   14   35   36  102                                             
CONECT   35   34  103  104  105                                             
CONECT   36   34    8                                                       
CONECT   37    6   38   42                                                  
CONECT   38   37   39   56                                                  
CONECT   39   38   40  106                                                  
CONECT   40   39   41   54                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43   37                                                  
CONECT   43   42  107                                                       
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   53                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  108                                                       
CONECT   49   47   50  109                                                  
CONECT   50   49   51  110                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  111                                                       
CONECT   53   51   54   46                                                  
CONECT   54   53   55   40                                                  
CONECT   55   54                                                            
CONECT   56   38   57    3  112                                             
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59  113  114  115                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   39                                                            
CONECT  107   43                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   52                                                            
CONECT  112   56                                                            
CONECT  113   60                                                            
CONECT  114   60                                                            
CONECT  115   60                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  242    0
END

RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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 50110  1  0
 52111  1  0
 56112  1  6
 60113  1  0
 60114  1  0
 60115  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator
Mimimycin	MeSH
Marcellomycin, (1S-(1alpha,2alpha,4alpha))-isomer	MeSH
Marcellomycin tartrate (1:1), (R-(r,r))-(1R-(1alpha,2beta,4beta))-isomer	MeSH

Chemical Formula

C₄₂H₅₅NO₁₇

Average Mass

845.8920 Da

Monoisotopic Mass

845.34700 Da

IUPAC Name

methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC

InChI Identifier

InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3/t16-,17-,18-,21-,24-,25-,26-,27-,28-,29-,34-,35+,39+,40+,42+/m0/s1

InChI Key

VJRAUFKOOPNFIQ-TVEKBUMESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	885811

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.83	ALOGPS
logP	3.26	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	260.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	207.54 m³·mol⁻¹	ChemAxon
Polarizability	87.14 Å³	ChemAxon
Number of Rings	7	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

NPA021122

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

96999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bradner WT, Misiek M: Bohemic acid complex. Biological characterization of the antibiotics, musettamycin and marcellomycin. J Antibiot (Tokyo). 1977 Jun;30(6):519-22. doi: 10.7164/antibiotics.30.519. [PubMed:885811 ]

Showing NP-Card for Marcellomycin (NP0023272)

MOL for NP0023272 (Marcellomycin)

3D MOL for NP0023272 (Marcellomycin)

3D SDF for NP0023272 (Marcellomycin)

3D-SDF for NP0023272 (Marcellomycin)

PDB for NP0023272 (Marcellomycin)

3D PDB for NP0023272 (Marcellomycin)

SMILES for NP0023272 (Marcellomycin)

INCHI for NP0023272 (Marcellomycin)

Structure for NP0023272 (Marcellomycin)

3D Structure for NP0023272 (Marcellomycin)