NP-MRD: Showing NP-Card for Chimeramycin A (NP0062176)

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Record Information

Version

2.0

Created at

2022-04-28 06:50:12 UTC

Updated at

2022-04-28 06:50:12 UTC

NP-MRD ID

NP0062176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chimeramycin A

Description

(4R,5R,6R,7R,9S,10R,11Z,13E,15R,16S)-6-{[(2S,3S,4R,5R,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-16-ethyl-5,9,13,15-tetramethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Chimeramycin A is found in Streptomyces ambofaciens KA-448 (ATCC 15154). Based on a literature review very few articles have been published on (4R,5R,6R,7R,9S,10R,11Z,13E,15R,16S)-6-{[(2S,3S,4R,5R,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-16-ethyl-5,9,13,15-tetramethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208502D          

 64 67  0  0  1  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   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
    3.5724    0.4125    0.0000 O   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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -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  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 17  1  0  0  0  0
 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 24 23  1  6  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
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 28 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  0  0  0
 38 42  1  6  0  0  0
 37 43  1  1  0  0  0
 37 44  1  6  0  0  0
 26 45  1  1  0  0  0
 10 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
  8 49  1  1  0  0  0
  7 50  1  1  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 55 57  1  1  0  0  0
 54 58  1  1  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
  4 61  1  0  0  0  0
  2 62  1  6  0  0  0
  1 63  1  1  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

146149  0  0  0  0  0  0  0  0999 V2000
   -1.6301   -5.9285    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -4.7060    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -4.7932   -0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8186   -3.8238   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -2.8396   -2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.3817   -2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.0867   -2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.6746   -2.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3595   -0.4177   -3.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.2064   -4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103    0.0629   -4.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -0.2436   -5.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.3614   -2.0015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0290    1.6610   -2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.4269   -0.6691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5159   -0.0689   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.6461   -0.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4959    0.0009    0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -0.2802   -0.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4728   -1.2559    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    0.8723   -0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6292    1.0726   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    1.1690   -1.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7320    0.3172   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390    0.9642   -2.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1359    0.0540   -2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719    1.3593   -3.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2677    2.2211   -1.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0462    3.0295   -2.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    2.8897   -0.9595 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7274    2.8125    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026    2.5072   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    2.0801   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1627    2.3414    0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    2.5592    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    3.6881    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.5930   -1.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3570    2.7418   -1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    0.0510    0.6705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6437    1.3858    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    1.3163    2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    0.3623    3.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -0.9371    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.0513    0.8882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4644   -0.1288   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -1.0685    2.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4664   -0.0272    2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2236    2.3521    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7559    2.2345    2.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9377    2.0125    1.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3458    1.6906    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6659    0.9705    3.3442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1063   -0.2425    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884    0.8228    3.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372   -2.2872    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -3.1901    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -3.3385    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787   -2.6649    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -4.1980   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -5.1458   -0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7685   -6.3246   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.2198    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -6.8285    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -5.7157    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6245   -3.8524    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419   -5.7725   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -2.2404   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8701   -0.3908   -3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    1.1510   -4.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -0.3575   -5.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.4333   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4932    1.5501   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1849   -0.9272   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553   -1.6373   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -0.6799    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -2.0632    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    0.8174   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    0.9529   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208502D          

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M  END
> <DATABASE_ID>
NP0062176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1OC(=O)C[C@@H](OC(C)=O)[C@@H](C)[C@H](O[C@H]2O[C@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@@H]2O)N(C)C)[C@@H](CC=O)C[C@H](C)[C@@H](O[C@H]2CC[C@H]([C@@H](C)O2)N(C)C)\C=C/C(/C)=C/[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C48H82N2O14/c1-15-36-27(3)22-26(2)16-18-37(62-40-19-17-35(49(11)12)30(6)57-40)28(4)23-34(20-21-51)44(29(5)38(60-33(9)52)24-39(53)61-36)64-47-43(54)42(50(13)14)45(31(7)59-47)63-41-25-48(10,56)46(55)32(8)58-41/h16,18,21-22,27-32,34-38,40-47,54-56H,15,17,19-20,23-25H2,1-14H3/b18-16-,26-22+/t27-,28+,29-,30-,31-,32+,34+,35-,36+,37+,38-,40+,41-,42-,43+,44+,45+,46+,47-,48-/m1/s1

> <INCHI_KEY>
ODLKPFLESVWDHY-RCJOFDEPSA-N

> <FORMULA>
C48H82N2O14

> <MOLECULAR_WEIGHT>
911.184

> <EXACT_MASS>
910.576605328

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
100.21403151841432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,6R,7R,9S,10R,11Z,13E,15R,16S)-6-{[(2S,3S,4R,5R,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-16-ethyl-5,9,13,15-tetramethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.5945870189999996

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.18798272512501

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.555065071067709

> <JCHEM_PKA_STRONGEST_BASIC>
9.279557932135024

> <JCHEM_POLAR_SURFACE_AREA>
192.21999999999997

> <JCHEM_REFRACTIVITY>
240.24300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R,7R,9S,10R,11Z,13E,15R,16S)-6-{[(2S,3S,4R,5R,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-16-ethyl-5,9,13,15-tetramethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.186  -1.774   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.463  -3.026   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.336  10.010   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       9.336  16.170   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2   17   63                                                  
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   61                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    1                                                       
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   12                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   45                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43   44                                             
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   37                                                            
CONECT   45   26                                                            
CONECT   46   10   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49    8                                                            
CONECT   50    7   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55                                                            
CONECT   58   54   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61    4                                                            
CONECT   62    2                                                            
CONECT   63    1   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

View in JSmol

Synonyms

Value	Source
(4R,5R,6R,7R,9S,10R,11Z,13E,15R,16S)-6-{[(2S,3S,4R,5R,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-16-ethyl-5,9,13,15-tetramethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetic acid	Generator

Chemical Formula

C₄₈H₈₂N₂O₁₄

Average Mass

911.1840 Da

Monoisotopic Mass

910.57661 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1OC(=O)C[C@@H](OC(C)=O)[C@@H](C)[C@H](O[C@H]2O[C@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@@H]2O)N(C)C)[C@@H](CC=O)C[C@H](C)[C@@H](O[C@H]2CC[C@H]([C@@H](C)O2)N(C)C)\C=C/C(/C)=C/[C@H]1C

InChI Identifier

InChI=1S/C48H82N2O14/c1-15-36-27(3)22-26(2)16-18-37(62-40-19-17-35(49(11)12)30(6)57-40)28(4)23-34(20-21-51)44(29(5)38(60-33(9)52)24-39(53)61-36)64-47-43(54)42(50(13)14)45(31(7)59-47)63-41-25-48(10,56)46(55)32(8)58-41/h16,18,21-22,27-32,34-38,40-47,54-56H,15,17,19-20,23-25H2,1-14H3/b18-16-,26-22+/t27-,28+,29-,30-,31-,32+,34+,35-,36+,37+,38-,40+,41-,42-,43+,44+,45+,46+,47-,48-/m1/s1

InChI Key

ODLKPFLESVWDHY-RCJOFDEPSA-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 ambofaciens KA-448 (ATCC 15154)	Bacteria	KNApSAcK

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
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Alpha-hydrogen aldehyde
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
Alcohol
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	4.16	ALOGPS
logP	4.59	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.22 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	240.24 m³·mol⁻¹	ChemAxon
Polarizability	100.21 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

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

162964219

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Chimeramycin A (NP0062176)

MOL for NP0062176 (Chimeramycin A)

3D MOL for NP0062176 (Chimeramycin A)

3D SDF for NP0062176 (Chimeramycin A)

3D-SDF for NP0062176 (Chimeramycin A)

PDB for NP0062176 (Chimeramycin A)

3D PDB for NP0062176 (Chimeramycin A)

SMILES for NP0062176 (Chimeramycin A)

INCHI for NP0062176 (Chimeramycin A)

Structure for NP0062176 (Chimeramycin A)

3D Structure for NP0062176 (Chimeramycin A)