NP-MRD: Showing NP-Card for Neomycin (NP0007219)

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Record Information

Version

1.0

Created at

2020-12-09 04:04:14 UTC

Updated at

2021-07-15 16:56:59 UTC

NP-MRD ID

NP0007219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neomycin

Provided By

NPAtlas

Description

Neomycin C is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Neomycin is found in Glycine max, Streptomyces albogriseus, Streptomyces fradiae, Streptomyces lividus, Streptomyces ribosidificus, Streptomyces rimosus and Unknown-fungus sp.. It was first documented in 1949 (PMID: 17749604). Based on a literature review a significant number of articles have been published on Neomycin C (PMID: 13355298) (PMID: 17206729) (PMID: 19382560) (PMID: 19713992).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119503D          

 88 91  0  0  0  0            999 V2000
    7.4316    3.4021    0.3722 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    3.6169    0.9421 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.2248    1.7422   -0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
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    6.1048    3.6169    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8457   -4.8106    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -3.5748   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -3.2151    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -1.8275    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -2.9741    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.7415   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.2944   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    2.3078    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2178    0.6314    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942   -0.0456    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    2.6607    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078    1.3982   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    0.8223   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    2.2569   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    3.3687   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    3.2177   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.2749   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    2.7912    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.5252    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -1.5975   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.3803    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    0.0815   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -2.3375    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -1.9089   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -0.3948    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304   -0.9653    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    1.4872    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    2.0834    3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 35  7  1  0
 22 14  1  0
 33 24  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  5 48  1  6
  7 49  1  6
  8 50  1  1
  9 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  1
 14 55  1  1
 15 56  1  6
 16 57  1  0
 17 58  1  6
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  1
 21 64  1  0
 21 65  1  0
 22 66  1  6
 24 67  1  6
 26 68  1  1
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 33 77  1  6
 34 78  1  0
 34 79  1  0
 35 80  1  6
 36 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  1
 40 86  1  0
 41 87  1  1
 42 88  1  0
M  END


  Mrv1652307012119503D          

 88 91  0  0  0  0            999 V2000
    7.4316    3.4021    0.3722 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    3.6169    0.9421 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3337    2.2867    0.9369 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2539    1.8936   -0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    0.5800   -0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    0.4837   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    0.2163   -1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4787    1.1701   -1.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9673    1.0950   -2.6947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1703    1.8796   -2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    0.6934   -0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.6521   -0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4595   -1.4165   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -2.1419    0.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0410   -3.6347    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7712   -4.3977    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -4.1579   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4938   -3.6189   -1.8132 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5279   -3.8865    0.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1997   -2.7992    1.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4571   -2.2442    1.7843 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4598   -1.7137    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6479   -0.4803    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    0.3007    0.3109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6487    0.4674    1.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237    1.4037    0.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9400    0.8702    0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9020    1.8558    0.1938 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2248    1.7422   -0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2120    2.6234   -1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    2.4299   -0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5375    2.7163   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.5676   -0.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1003    2.2438    0.8807 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9144   -1.0925   -0.9366 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6648   -1.9275   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -0.3093    0.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7934   -1.6843   -0.2443 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.7396   -0.0959    1.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8249   -0.8212    2.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    1.3691    1.8504 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7534    1.6748    3.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519    4.2229   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    2.5824   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    4.3733    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    3.9603    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    2.5452    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    0.4032   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    0.1204   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    2.2097   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.0402   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    1.3768   -3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    2.1673   -3.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -0.8099    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.9867    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -3.7910   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -5.1290    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -5.2610   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -4.3446   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -3.0267   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -4.8106    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -3.5748   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -3.2151    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -1.8275    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -2.9741    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.7415   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.2944   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    2.3078    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2178    0.6314    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942   -0.0456    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    2.6607    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078    1.3982   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    0.8223   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    2.2569   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    3.3687   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    3.2177   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.2749   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    2.7912    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.5252    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -1.5975   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.3803    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    0.0815   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -2.3375    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -1.9089   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -0.3948    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304   -0.9653    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    1.4872    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    2.0834    3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  8 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  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41  3  1  0  0  0  0
 35  7  1  0  0  0  0
 22 14  1  0  0  0  0
 33 24  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  1  0  0  0
  5 48  1  6  0  0  0
  7 49  1  6  0  0  0
  8 50  1  1  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 12 54  1  1  0  0  0
 14 55  1  1  0  0  0
 15 56  1  6  0  0  0
 16 57  1  0  0  0  0
 17 58  1  6  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  1  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  6  0  0  0
 24 67  1  6  0  0  0
 26 68  1  1  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  6  0  0  0
 30 74  1  0  0  0  0
 31 75  1  1  0  0  0
 32 76  1  0  0  0  0
 33 77  1  6  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  6  0  0  0
 36 81  1  0  0  0  0
 37 82  1  6  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  1  0  0  0
 40 86  1  0  0  0  0
 41 87  1  1  0  0  0
 42 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007219

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
PGBHMTALBVVCIT-VZXHOKRSSA-N

> <FORMULA>
C23H46N6O13

> <MOLECULAR_WEIGHT>
614.65

> <EXACT_MASS>
614.312285565

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.7969283875352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-8.415177746000001

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
13.19385769147167

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.290324665825167

> <JCHEM_PKA_STRONGEST_BASIC>
9.734546801603596

> <JCHEM_POLAR_SURFACE_AREA>
353.11

> <JCHEM_REFRACTIVITY>
135.90030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neomycin C

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  N   UNK     0       7.432   3.402   0.372  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.105   3.617   0.942  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.334   2.287   0.937  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.254   1.894  -0.374  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.834   0.580  -0.556  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.518   0.484  -0.167  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.630   0.216  -1.159  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.479   1.170  -1.259  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.967   1.095  -2.695  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.170   1.880  -2.800  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.468   0.693  -0.457  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.629  -0.652  -0.290  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.460  -1.417  -0.601  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.033  -2.142   0.387  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.041  -3.635   0.080  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.771  -4.398   1.231  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.305  -4.158  -0.480  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.494  -3.619  -1.813  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.528  -3.886   0.325  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.200  -2.799   1.322  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.457  -2.244   1.784  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.460  -1.714   0.523  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.648  -0.480   1.133  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.481   0.301   0.311  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.649   0.467   1.054  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.524   1.404   0.594  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.940   0.870   0.680  0.00  0.00           C+0
HETATM   28  N   UNK     0      -7.902   1.856   0.194  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.225   1.742  -0.842  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.212   2.623  -1.288  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.867   2.430  -0.834  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.538   2.716  -2.146  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.849   1.568  -0.150  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.100   2.244   0.881  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.914  -1.093  -0.937  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.665  -1.928  -0.101  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.803  -0.309   0.126  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.793  -1.684  -0.244  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.740  -0.096   1.646  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.825  -0.821   2.174  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.066   1.369   1.850  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.753   1.675   3.172  0.00  0.00           O+0
HETATM   43  H   UNK     0       7.752   4.223  -0.174  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.444   2.582  -0.277  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.611   4.373   0.324  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.286   3.960   1.989  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.327   2.545   1.354  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.897   0.403  -1.654  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.193   0.120  -2.115  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.710   2.210  -1.061  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.651   0.040  -2.887  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.741   1.377  -3.433  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.380   2.167  -3.711  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.805  -0.810   0.820  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.554  -1.987   1.395  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.198  -3.791  -0.632  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.162  -5.129   1.025  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.201  -5.261  -0.625  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.560  -4.345  -2.556  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.673  -3.027  -2.061  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.846  -4.811   0.829  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.369  -3.575  -0.328  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.577  -3.215   2.113  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.331  -1.827   2.724  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.173  -2.974   1.732  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.942  -1.742  -0.473  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.733  -0.294  -0.578  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.496   2.308   1.242  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.218   0.631   1.725  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.094  -0.046   0.080  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.007   2.661   0.865  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.808   1.398  -0.013  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.242   0.822  -1.434  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.744   2.257  -2.026  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.966   3.369  -0.277  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.700   3.218  -2.257  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.113   1.275  -0.954  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.342   2.791   0.412  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.701   1.525   1.500  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.754  -1.597  -1.909  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.912  -1.380   0.692  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.831   0.082  -0.143  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.620  -2.337   0.530  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.236  -1.909  -1.073  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.781  -0.395   2.066  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.530  -0.965   1.515  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.185   1.487   1.759  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.505   2.083   3.650  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   41   47                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   37   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   35   49                                             
CONECT    8    7    9   11   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   53                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   35   54                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   22   55                                             
CONECT   15   14   16   17   56                                             
CONECT   16   15   57                                                       
CONECT   17   15   18   19   58                                             
CONECT   18   17   59   60                                                  
CONECT   19   17   20   61   62                                             
CONECT   20   19   21   22   63                                             
CONECT   21   20   64   65                                                  
CONECT   22   20   23   14   66                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   33   67                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   29   68                                             
CONECT   27   26   28   69   70                                             
CONECT   28   27   71   72                                                  
CONECT   29   26   30   31   73                                             
CONECT   30   29   74                                                       
CONECT   31   29   32   33   75                                             
CONECT   32   31   76                                                       
CONECT   33   31   34   24   77                                             
CONECT   34   33   78   79                                                  
CONECT   35   12   36    7   80                                             
CONECT   36   35   81                                                       
CONECT   37    5   38   39   82                                             
CONECT   38   37   83   84                                                  
CONECT   39   37   40   41   85                                             
CONECT   40   39   86                                                       
CONECT   41   39   42    3   87                                             
CONECT   42   41   88                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
    7.4316    3.4021    0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    3.6169    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    2.2867    0.9369 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2539    1.8936   -0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    0.5800   -0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    0.4837   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    0.2163   -1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4787    1.1701   -1.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9673    1.0950   -2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    1.8796   -2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    0.6934   -0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.6521   -0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4595   -1.4165   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -2.1419    0.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0410   -3.6347    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7712   -4.3977    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -4.1579   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4938   -3.6189   -1.8132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -3.8865    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -2.7992    1.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4571   -2.2442    1.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.7137    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6479   -0.4803    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    0.3007    0.3109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6487    0.4674    1.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237    1.4037    0.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9400    0.8702    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020    1.8558    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248    1.7422   -0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2120    2.6234   -1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    2.4299   -0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5375    2.7163   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.5676   -0.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1003    2.2438    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -1.0925   -0.9366 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6648   -1.9275   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -0.3093    0.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7934   -1.6843   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -0.0959    1.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8249   -0.8212    2.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    1.3691    1.8504 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7534    1.6748    3.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519    4.2229   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    2.5824   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    4.3733    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    3.9603    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    2.5452    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    0.4032   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    0.1204   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    2.2097   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.0402   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    1.3768   -3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    2.1673   -3.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -0.8099    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.9867    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -3.7910   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -5.1290    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -5.2610   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -4.3446   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -3.0267   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -4.8106    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -3.5748   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -3.2151    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -1.8275    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -2.9741    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.7415   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.2944   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    2.3078    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2178    0.6314    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942   -0.0456    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    2.6607    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078    1.3982   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    0.8223   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    2.2569   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    3.3687   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    3.2177   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.2749   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    2.7912    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.5252    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -1.5975   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.3803    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    0.0815   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -2.3375    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -1.9089   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -0.3948    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304   -0.9653    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    1.4872    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    2.0834    3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 35  7  1  0
 22 14  1  0
 33 24  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  5 48  1  6
  7 49  1  6
  8 50  1  1
  9 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  1
 14 55  1  1
 15 56  1  6
 16 57  1  0
 17 58  1  6
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  1
 21 64  1  0
 21 65  1  0
 22 66  1  6
 24 67  1  6
 26 68  1  1
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 33 77  1  6
 34 78  1  0
 34 79  1  0
 35 80  1  6
 36 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  1
 40 86  1  0
 41 87  1  1
 42 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Neomycin C monohydrochloride	MeSH

Chemical Formula

C₂₃H₄₆N₆O₁₃

Average Mass

614.6500 Da

Monoisotopic Mass

614.31229 Da

IUPAC Name

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol

Traditional Name

neomycin C

CAS Registry Number

Not Available

SMILES

NC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

InChI Key

PGBHMTALBVVCIT-VZXHOKRSSA-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
Glycine max	LOTUS Database	35616633
Streptomyces albogriseus	LOTUS Database	35616633
Streptomyces fradiae	LOTUS Database	35616633
Streptomyces lividus	LOTUS Database	35616633
Streptomyces ribosidificus	LOTUS Database	35616633
Streptomyces rimosus	LOTUS Database	35616633
Unknown-fungus sp.	NPAtlas	17749604

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. No.AM1699	KNApSAcK Database	22123792

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	-2.8	ALOGPS
logP	-8.4	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	6	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.9 m³·mol⁻¹	ChemAxon
Polarizability	60.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009494

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015577

Chemspider ID

401689

KEGG Compound ID

C15652

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neomycin

METLIN ID

Not Available

PubChem Compound

456194

PDB ID

Not Available

ChEBI ID

53634

Good Scents ID

Not Available

References

General References

Waksman SA: Errata. Science. 1949 Apr 15;109(2833):386. doi: 10.1126/science.109.2833.386-a. [PubMed:17749604 ]
CARPENTER OS, SOKOLSKI WT: A biologic assay for neomycin B in the presence of neamine and neomycin C. Antibiot Annu. 1955-1956;3:383-90. [PubMed:13355298 ]
Huang F, Spiteller D, Koorbanally NA, Li Y, Llewellyn NM, Spencer JB: Elaboration of neosamine rings in the biosynthesis of neomycin and butirosin. Chembiochem. 2007 Feb 12;8(3):283-8. doi: 10.1002/cbic.200600371. [PubMed:17206729 ]
Driver JL, Thiex N, Raynie D, Ofitserova M, Pickering M: Single-laboratory validation for the quantification of neomycin B and neomycin C in animal feeds by liquid chromatography fluorescence detection with post-column derivatization. J AOAC Int. 2009 Jan-Feb;92(1):34-41. [PubMed:19382560 ]
Kudo F, Kawashima T, Yokoyama K, Eguchi T: Enzymatic preparation of neomycin C from ribostamycin. J Antibiot (Tokyo). 2009 Nov;62(11):643-6. doi: 10.1038/ja.2009.88. Epub 2009 Aug 28. [PubMed:19713992 ]

Showing NP-Card for Neomycin (NP0007219)

MOL for NP0007219 (Neomycin)

3D MOL for NP0007219 (Neomycin)

3D SDF for NP0007219 (Neomycin)

3D-SDF for NP0007219 (Neomycin)

PDB for NP0007219 (Neomycin)

3D PDB for NP0007219 (Neomycin)

SMILES for NP0007219 (Neomycin)

INCHI for NP0007219 (Neomycin)

Structure for NP0007219 (Neomycin)

3D Structure for NP0007219 (Neomycin)