NP-MRD: Showing NP-Card for 6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione (NP0233727)

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Record Information

Version

1.0

Created at

2022-09-06 15:26:00 UTC

Updated at

2022-09-06 15:26:01 UTC

NP-MRD ID

NP0233727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

Description

6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-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. 6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione is found in Saccharopolyspora erythraea. 6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514332D          

 50 52  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.2663    0.0000 O   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
  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  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
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
   -4.9578    1.5112    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    1.0576   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    1.8449   -1.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0248    1.3064   -2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    0.6934   -2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.3227   -2.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -0.6268   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.8499   -0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9698   -2.2342   -0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -2.4160    0.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0631   -3.3642    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -4.3152    1.8108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0727   -3.8506    2.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -5.5558    2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -6.4890    2.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803   -4.5458    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5584   -5.5234   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -3.2459   -0.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1573   -3.5352   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -2.8493   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.7846    0.4607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5901   -1.2618    1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    0.3991    0.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8364   -0.0441    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -0.1342   -0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8379    0.7658   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813    0.7213   -1.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9672    1.2176   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -0.6746   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -1.4977   -0.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3591   -2.7993   -0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8043   -2.6781   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -1.5663   -0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7931   -2.3134    0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.6579    1.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1895    1.7258    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1130    4.1574    0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9887    5.0083   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    4.7983    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    5.3255    1.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    4.8052   -0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548    6.2916   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    4.2205   -0.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3432    5.2892   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    3.3391   -1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6255    3.7240   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    3.4958   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5093    2.1902    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    1.9035   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1030   -1.3628   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4479   -0.3539    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -1.4174    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0651   -4.3137    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -2.7513    2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1295   -7.4318    2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3089   -6.7361    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -4.9018    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -5.5981   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -2.5290    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -2.5896   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484   -4.2894   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256   -3.9512   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -1.6178   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.9278    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -0.9776    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -2.3848    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5225    1.4004   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4923    0.3995   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7748    1.3271    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    2.5393    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.6530   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4918    4.1308    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    5.0494   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    4.4202   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    6.0059    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    4.3406   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39100  1  0
 39101  1  0
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 41104  1  0
 41105  1  0
 44106  1  6
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 46110  1  1
 47111  1  0
 49112  1  0
 49113  1  0
 49114  1  0
 50115  1  0
M  END


  Mrv1533004191514332D          

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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.2663    0.0000 O   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
  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  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
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)CC(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H65NO13/c1-13-25-36(9,44)30(41)21(5)28(39)18(2)16-34(7,43)32(50-33-29(40)23(37(10)11)14-19(3)46-33)20(4)24(15-26(38)49-25)48-27-17-35(8,45-12)31(42)22(6)47-27/h18-25,27,29-33,40-44H,13-17H2,1-12H3

> <INCHI_KEY>
AOUNPTCNPIFZGD-UHFFFAOYSA-N

> <FORMULA>
C36H65NO13

> <MOLECULAR_WEIGHT>
719.91

> <EXACT_MASS>
719.445591157

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
77.44156356732695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.053402568999999

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.908624747440413

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438844984279214

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974797209857

> <JCHEM_POLAR_SURFACE_AREA>
193.91

> <JCHEM_REFRACTIVITY>
181.46260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.990   7.340   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.990   7.340   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.463   8.787   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.851   0.267   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.518  -3.616   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.205  -2.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   16                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   10                                                       
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   25   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   23   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    3   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₅NO₁₃

Average Mass

719.9100 Da

Monoisotopic Mass

719.44559 Da

IUPAC Name

6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

Traditional Name

6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H65NO13/c1-13-25-36(9,44)30(41)21(5)28(39)18(2)16-34(7,43)32(50-33-29(40)23(37(10)11)14-19(3)46-33)20(4)24(15-26(38)49-25)48-27-17-35(8,45-12)31(42)22(6)47-27/h18-25,27,29-33,40-44H,13-17H2,1-12H3

InChI Key

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saccharopolyspora erythraea	LOTUS Database	35616633

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
Oxane
Monosaccharide
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.93	ALOGPS
logP	2.05	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	181.46 m³·mol⁻¹	ChemAxon
Polarizability	77.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20589338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione (NP0233727)

MOL for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D MOL for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D SDF for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D-SDF for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

PDB for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D PDB for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

SMILES for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

INCHI for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

Structure for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D Structure for NP0233727 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)