MiMeDB: Showing metabocard for Streptomycin (MMDBc0024551)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:21:05 UTC

Update Date

2024-10-09 20:28:09 UTC

Metabolite ID

MMDBc0024551

Metabolite Identification

Common Name

Streptomycin

Description

Streptomycin, also known as SM or kantrex, belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile. A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. Streptomycin is a drug which is used for the treatment of tuberculosis. may also be used in combination with other drugs to treat tularemia (francisella tularensis), plague (yersia pestis), severe m. avium complex, brucellosis, and enterococcal endocarditis (e.g. e. faecalis, e. faecium). Streptomycin is a very strong basic compound (based on its pKa). Streptomycin exists in all living organisms, ranging from bacteria to humans. In humans, streptomycin is involved in streptomycin action pathway.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231215142D          

 40 42  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9370    2.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7620    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    3.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.5073    0.0000 N   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
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    1.4289   -0.8250    0.0000 O   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
   -2.1434   -0.4125    0.0000 O   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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2385    1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  1  0  0  0
  2  1  1  0  0  0  0
  2 28  1  6  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4 26  1  1  0  0  0
  5  2  1  0  0  0  0
  5 27  1  1  0  0  0
  6  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6 29  1  6  0  0  0
  9  7  1  0  0  0  0
  7 39  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  1  0  0  0
 39 11  1  0  0  0  0
 11 26  1  6  0  0  0
 15 12  1  6  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 13 14  1  6  0  0  0
 18 15  1  0  0  0  0
 15 20  1  0  0  0  0
 19 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  6  0  0  0
 18 22  1  1  0  0  0
 19 33  1  1  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 39 37  1  1  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0015214
     RDKit          3D
Streptomycin
 79 81  0  0  0  0  0  0  0  0999 V2000
   -1.7606    0.9212    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.3625    3.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -0.4460    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2605   -0.1632    1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548   -1.0352    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.6596   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3153   -1.6494   -1.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4788   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0973   -1.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6664    1.1325   -0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2791    1.2447    0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.3370    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8015    1.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.6606    2.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.1374   -0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7021    2.0649   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4483   -2.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1354    1.2855   -2.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    2.0457   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    3.2884   -1.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    1.4178   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.6233   -3.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8717    1.4948   -4.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.0238   -3.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8665   -1.3687   -3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -2.5221   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.6651   -1.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1013   -4.6410   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.1801    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719   -3.5866    1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.5257    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -4.1091    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    1.1584    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    2.0356    1.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9076    2.3992   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    3.2665   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    1.5284    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.5680    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.4664    2.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3903   -0.3081    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.8329    5.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.7093    4.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.3053    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.0498    3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.4887    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.2173    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -1.3027   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.1811   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.9467   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    2.0233   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    2.0176    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.4737    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.0648    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.5340    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    0.0856   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    2.5255    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.5509   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.5915   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    3.8609   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    1.9162   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.4395   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.0874   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.6391   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.3966   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.3538   -4.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -4.1583   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.3638   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -5.6510   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -4.7241   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -3.5040    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -3.2596   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    2.9765    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    2.9148   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.4754   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    2.9318   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.0952    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    2.1696    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.9654    3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.0308    1.8703 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
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 29  6  1  0
 24  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
  9 49  1  1
 10 50  1  6
 11 51  1  0
 13 52  1  0
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 14 54  1  0
 15 55  1  1
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  6
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 24 64  1  6
 25 65  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END


  Mrv0541 02231215142D          

 40 42  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9370    2.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7620    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    3.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.9198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.5073    0.0000 N   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   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
   -2.1434   -0.4125    0.0000 O   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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2385    1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  1  0  0  0
  2  1  1  0  0  0  0
  2 28  1  6  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4 26  1  1  0  0  0
  5  2  1  0  0  0  0
  5 27  1  1  0  0  0
  6  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6 29  1  6  0  0  0
  9  7  1  0  0  0  0
  7 39  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  1  0  0  0
 39 11  1  0  0  0  0
 11 26  1  6  0  0  0
 15 12  1  6  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 13 14  1  6  0  0  0
 18 15  1  0  0  0  0
 15 20  1  0  0  0  0
 19 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  6  0  0  0
 18 22  1  1  0  0  0
 19 33  1  1  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 39 37  1  1  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024551

> <DATABASE_NAME>
MIME

> <SMILES>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

> <INCHI_KEY>
UCSJYZPVAKXKNQ-HZYVHMACSA-N

> <FORMULA>
C21H39N7O12

> <MOLECULAR_WEIGHT>
581.5741

> <EXACT_MASS>
581.265669747

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
55.758161706056626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,3S,4R,5R,6S)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-7.651422831600446

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.877017621065788

> <JCHEM_PKA_STRONGEST_BASIC>
11.898544157276417

> <JCHEM_POLAR_SURFACE_AREA>
331.43

> <JCHEM_REFRACTIVITY>
149.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptomycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015214
     RDKit          3D
Streptomycin
 79 81  0  0  0  0  0  0  0  0999 V2000
   -1.7606    0.9212    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.3625    3.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -0.4460    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2605   -0.1632    1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548   -1.0352    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.6596   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3153   -1.6494   -1.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4788   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0973   -1.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6664    1.1325   -0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2791    1.2447    0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.3370    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8015    1.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.6606    2.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.1374   -0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7021    2.0649   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4483   -2.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1354    1.2855   -2.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    2.0457   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    3.2884   -1.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    1.4178   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.6233   -3.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8717    1.4948   -4.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.0238   -3.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8665   -1.3687   -3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -2.5221   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.6651   -1.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1013   -4.6410   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.1801    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719   -3.5866    1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.5257    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -4.1091    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    1.1584    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    2.0356    1.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9076    2.3992   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    3.2665   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    1.5284    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.5680    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.4664    2.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3903   -0.3081    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.8329    5.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.7093    4.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.3053    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.0498    3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.4887    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.2173    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -1.3027   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.1811   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.9467   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    2.0233   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    2.0176    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.4737    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.0648    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.5340    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    0.0856   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    2.5255    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.5509   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.5915   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    3.8609   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    1.9162   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.4395   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.0874   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.6391   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.3966   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.3538   -4.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -4.1583   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.3638   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -5.6510   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -4.7241   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -3.5040    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -3.2596   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    2.9765    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    2.9148   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.4754   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    2.9318   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.0952    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    2.1696    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.9654    3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.0308    1.8703 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
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 29  6  1  0
 24  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
  9 49  1  1
 10 50  1  6
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  6
 23 63  1  0
 24 64  1  6
 25 65  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.616   4.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.156   4.755   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.711   6.001   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.246   5.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.246   3.985   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   6.430   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  10.280   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  11.050   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   7.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  10.280   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  11.050   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   8.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  11.050   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.740   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   7.970   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.667   7.970   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -5.335   7.970   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.001   8.740   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.001  10.280   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000  12.590   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       2.667  12.590   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.334  13.360   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.334  14.900   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.481   2.176   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.021   2.176   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.711   3.509   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.312   2.022   0.000  0.00  0.00           O+0
CONECT    1   32    2    4                                                  
CONECT    2    1   28    5                                                  
CONECT    3    4    6                                                       
CONECT    4    3    1   26                                                  
CONECT    5    2   27    6                                                  
CONECT    6    5    3   29                                                  
CONECT    7    9   39    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   39   26                                                  
CONECT   12   10   15                                                       
CONECT   13   19   20   14                                                  
CONECT   14   13                                                            
CONECT   15   12   18   20                                                  
CONECT   16   19   18   17                                                  
CONECT   17   16                                                            
CONECT   18   15   16   22                                                  
CONECT   19   13   16   33                                                  
CONECT   20   13   15   21                                                  
CONECT   21   20                                                            
CONECT   22   18   24                                                       
CONECT   23   24                                                            
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
CONECT   26    4   11                                                       
CONECT   27    5                                                            
CONECT   28    2                                                            
CONECT   29    6   30                                                       
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1   31                                                       
CONECT   33   19   35                                                       
CONECT   34   35                                                            
CONECT   35   33   34   36                                                  
CONECT   36   35                                                            
CONECT   37   39   38                                                       
CONECT   38   37                                                            
CONECT   39    7   11   37   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0015214
HETATM    1  C1  UNL     1      -1.761   0.921   4.203  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.286  -0.362   3.886  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.025  -0.446   2.661  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.260  -0.163   1.413  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.255  -1.035   1.100  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.493  -1.660  -0.094  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.315  -1.649  -1.024  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.032  -0.479  -1.632  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.295  -0.097  -1.664  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.666   1.132  -0.940  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.279   1.245   0.424  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.736   0.337   1.399  1.00  0.00           C  
HETATM   13  N3  UNL     1       2.268  -0.802   1.139  1.00  0.00           N  
HETATM   14  N4  UNL     1       1.625   0.661   2.798  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.211   1.137  -0.915  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.702   2.065  -0.026  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.670   1.448  -2.297  1.00  0.00           C  
HETATM   18  N5  UNL     1       5.135   1.286  -2.302  1.00  0.00           N  
HETATM   19  C11 UNL     1       5.988   2.046  -1.465  1.00  0.00           C  
HETATM   20  N6  UNL     1       5.784   3.288  -1.280  1.00  0.00           N  
HETATM   21  N7  UNL     1       7.085   1.418  -0.818  1.00  0.00           N  
HETATM   22  C12 UNL     1       3.054   0.623  -3.362  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.872   1.495  -4.474  1.00  0.00           O  
HETATM   24  C13 UNL     1       1.756  -0.024  -3.089  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.866  -1.369  -3.551  1.00  0.00           O  
HETATM   26  O6  UNL     1      -0.856  -2.522  -2.035  1.00  0.00           O  
HETATM   27  C14 UNL     1      -1.241  -3.665  -1.316  1.00  0.00           C  
HETATM   28  C15 UNL     1      -0.101  -4.641  -1.160  1.00  0.00           C  
HETATM   29  C16 UNL     1      -1.694  -3.180   0.045  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.872  -3.587   1.066  1.00  0.00           O  
HETATM   31  C17 UNL     1      -3.104  -3.526   0.230  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.507  -4.109   1.221  1.00  0.00           O  
HETATM   33  O9  UNL     1      -1.844   1.158   1.448  1.00  0.00           O  
HETATM   34  C18 UNL     1      -2.894   2.036   1.175  1.00  0.00           C  
HETATM   35  C19 UNL     1      -2.908   2.399  -0.319  1.00  0.00           C  
HETATM   36  O10 UNL     1      -3.949   3.266  -0.553  1.00  0.00           O  
HETATM   37  C20 UNL     1      -4.218   1.528   1.621  1.00  0.00           C  
HETATM   38  O11 UNL     1      -5.081   2.568   2.029  1.00  0.00           O  
HETATM   39  C21 UNL     1      -4.229   0.466   2.654  1.00  0.00           C  
HETATM   40  O12 UNL     1      -5.390  -0.308   2.539  1.00  0.00           O  
HETATM   41  H1  UNL     1      -1.323   0.833   5.245  1.00  0.00           H  
HETATM   42  H2  UNL     1      -2.544   1.709   4.308  1.00  0.00           H  
HETATM   43  H3  UNL     1      -0.962   1.305   3.577  1.00  0.00           H  
HETATM   44  H4  UNL     1      -1.503  -1.050   3.917  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.398  -1.489   2.582  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.017  -0.217   0.577  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.437  -1.303  -0.572  1.00  0.00           H  
HETATM   48  H8  UNL     1       0.525  -2.181  -0.538  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.857  -0.947  -1.174  1.00  0.00           H  
HETATM   50  H10 UNL     1       1.390   2.023  -1.554  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.646   2.018   0.715  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.606  -1.474   1.853  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.108  -0.065   3.373  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.026   1.534   3.172  1.00  0.00           H  
HETATM   55  H15 UNL     1       3.510   0.086  -0.686  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.030   2.525   0.520  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.493   2.551  -2.472  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.588   0.592  -2.936  1.00  0.00           H  
HETATM   59  H19 UNL     1       5.020   3.861  -1.693  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.006   1.916  -0.684  1.00  0.00           H  
HETATM   61  H21 UNL     1       7.011   0.439  -0.454  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.839  -0.087  -3.730  1.00  0.00           H  
HETATM   63  H23 UNL     1       1.905   1.639  -4.641  1.00  0.00           H  
HETATM   64  H24 UNL     1       0.951   0.397  -3.760  1.00  0.00           H  
HETATM   65  H25 UNL     1       2.137  -1.354  -4.525  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.050  -4.158  -1.890  1.00  0.00           H  
HETATM   67  H27 UNL     1       0.537  -4.364  -0.276  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.503  -5.651  -0.930  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.495  -4.724  -2.096  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.288  -3.504   1.948  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.826  -3.260  -0.532  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.673   2.977   1.709  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.955   2.915  -0.555  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.940   1.475  -0.937  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.603   2.932  -1.221  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.725   1.095   0.706  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.998   2.170   2.033  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.327   0.965   3.666  1.00  0.00           H  
HETATM   79  H39 UNL     1      -5.286  -1.031   1.870  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44
CONECT    3    4   39   45
CONECT    4    5   33   46
CONECT    5    6
CONECT    6    7   29   47
CONECT    7    8   26   48
CONECT    8    9
CONECT    9   10   24   49
CONECT   10   11   15   50
CONECT   11   12   51
CONECT   12   13   13   14
CONECT   13   52
CONECT   14   53   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   22   57
CONECT   18   19   58
CONECT   19   20   20   21
CONECT   20   59
CONECT   21   60   61
CONECT   22   23   24   62
CONECT   23   63
CONECT   24   25   64
CONECT   25   65
CONECT   26   27
CONECT   27   28   29   66
CONECT   28   67   68   69
CONECT   29   30   31
CONECT   30   70
CONECT   31   32   32   71
CONECT   33   34
CONECT   34   35   37   72
CONECT   35   36   73   74
CONECT   36   75
CONECT   37   38   39   76
CONECT   38   77
CONECT   39   40   78
CONECT   40   79
END

HMDB0015214
     RDKit          3D
Streptomycin
 79 81  0  0  0  0  0  0  0  0999 V2000
   -1.7606    0.9212    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.3625    3.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -0.4460    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2605   -0.1632    1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548   -1.0352    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.6596   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3153   -1.6494   -1.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4788   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0973   -1.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6664    1.1325   -0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2791    1.2447    0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.3370    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.8015    1.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.6606    2.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.1374   -0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7021    2.0649   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4483   -2.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1354    1.2855   -2.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    2.0457   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    3.2884   -1.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    1.4178   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.6233   -3.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8717    1.4948   -4.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.0238   -3.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8665   -1.3687   -3.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -2.5221   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.6651   -1.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1013   -4.6410   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.1801    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719   -3.5866    1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.5257    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -4.1091    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    1.1584    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    2.0356    1.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9076    2.3992   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    3.2665   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    1.5284    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0813    2.5680    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.4664    2.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3903   -0.3081    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.8329    5.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.7093    4.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.3053    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.0498    3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.4887    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.2173    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -1.3027   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.1811   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.9467   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    2.0233   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    2.0176    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.4737    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.0648    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.5340    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    0.0856   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    2.5255    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.5509   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.5915   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    3.8609   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    1.9162   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.4395   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.0874   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.6391   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.3966   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.3538   -4.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -4.1583   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.3638   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -5.6510   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -4.7241   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -3.5040    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -3.2596   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    2.9765    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    2.9148   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.4754   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    2.9318   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.0952    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    2.1696    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.9654    3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.0308    1.8703 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
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 29  6  1  0
 24  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
  9 49  1  1
 10 50  1  6
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  6
 23 63  1  0
 24 64  1  6
 25 65  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END

Synonyms

Value	Source
2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside	ChEBI
[2-Deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{n',n'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}	ChEBI
Kantrex	ChEBI
SM	ChEBI
Streomycin	ChEBI
2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-a-L-glucopyranosyl)-3-C-formyl-b-L-lyxopentanofuranoside	Generator
2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-α-L-glucopyranosyl)-3-C-formyl-β-L-lyxopentanofuranoside	Generator
[2-Deoxy-2-(dimethylamino)-a-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-a-L-lyxofuranosyl]-(1->4)-{n',n'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}	Generator
[2-Deoxy-2-(dimethylamino)-α-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-α-L-lyxofuranosyl]-(1->4)-{n',n'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}	Generator
Streptomycin a sulfate	HMDB
Streptomycin sesquisulfate hydrate	HMDB
Streptomycin sesquisulphate hydrate	HMDB
Streptomycin sulfate	HMDB
Streptomycin sulphate	HMDB
Streptomycin, sulfate salt	HMDB
Normon brand OF streptomycin sulfate	HMDB
Sanavita brand OF streptomycin sulfate	HMDB
Strepto hefa	HMDB
Strepto-fatol	HMDB
Streptomycin grünenthal	HMDB
Wernigerode brand OF streptomycin sulfate	HMDB
Clariana brand OF streptomycin sulfate	HMDB
Estreptomicina cepa	HMDB
Fatol brand OF streptomycin sulfate	HMDB
Strepto fatol	HMDB
Strepto-hefa	HMDB
CEPA brand OF streptomycin sulfate	HMDB
Estreptomicina normon	HMDB
Grünenthal brand OF streptomycin sulfate	HMDB
Panpharma brand OF streptomycin sulfate	HMDB
Estreptomicina clariana	HMDB
Streptomycin sulfate (2:3) salt	HMDB
Streptomycine panpharma	HMDB

Molecular Formula

C₂₁H₃₉N₇O₁₂

Average Mass

581.5741

Monoisotopic Mass

581.265669747

IUPAC Name

1-[(1R,2R,3S,4R,5R,6S)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine

Traditional Name

streptomycin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

InChI Key

UCSJYZPVAKXKNQ-HZYVHMACSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylacetonitriles

Direct Parent

Diphenylacetonitriles

Alternative Parents

Substituents

Diphenylacetonitrile
Diphenylmethane
Phenylpiperidine
Piperidinecarboxylic acid
Aralkylamine
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

ethyl ester (CHEBI:4639 )
tertiary amine (CHEBI:4639 )
nitrile (CHEBI:4639 )
piperidinecarboxylate ester (CHEBI:4639 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-7.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	331.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.47 m³·mol⁻¹	ChemAxon
Polarizability	55.76 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-022c-9721280000-33adb59b689fe303f154	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-6932027000-4328f33834faafd2eb44	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Streptomycin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-Ion Trap , Positive	splash10-00di-2901000023-e1b4c2a4d54a44d851b1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-Hybrid FT , Positive	splash10-00di-2901000023-e1b4c2a4d54a44d851b1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-0000090000-37fcf4def2f5e472aa90	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0091010000-39300aec20bda5d23649	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0090000000-34b8374e2a80e4cb95ec	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03xr-1090000000-0d28a95c3d70165872c6	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014j-5190000000-87daef600d1a1a4b52d8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0200090000-e3f4de9e437da47f8b50	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01q9-0911281000-307d692fcab3f0a93c0a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03e9-0900250000-1e9e471e29850e7a3023	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0660090000-e0be715ff2ef7bceed6e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0090000000-da49dca8f3e875260220	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0090000000-51b8b9878643820d5652	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0729-6940300000-cbd7d78f026f93380976	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dj-9750000000-ea4bfbc8bf26152232f7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dj-9100000000-e44f835436ca5aa376a5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0usi-9040000000-4cb87273cf38a98ccf69	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0000090000-f0c24196329215da6048	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0000090000-0de059c38cbd52e00cce	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0091070000-296c5d94a93e23c898d5	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0192010000-cfe46d798a52988c4d3f	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9150000000-86ebcc8e9e8c2cc9bc88	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001a-3221790000-e7f17966849ac1d1d793	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-074l-4284390000-60cb57ddc35b33627b52	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-6290000000-4804cacbeee10336cd4f	2016-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0194757	Solute carrier family 22 member 6	Transporter	Q4U2R8	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	2		Metabolic reconstruction
Bacteria	Proteobacteria	6	Human ; Human sputum; Human subgingival plaque; Human feces; Human feces; pleural fluid plaque; bal; Human stool
Bacteria	Firmicutes	2	Human feces; Human ; Human subgingival plaque; Human saliva

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0015214

DrugBank ID

DB01082

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18508

KEGG Compound ID

C00413

BioCyc ID

STREPTOMYCIN

BiGG ID

Not Available

Wikipedia Link

Streptomycin

METLIN ID

Not Available

PubChem Compound

19649

PDB ID

SRY

ChEBI ID

17076

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Streptomycin (MMDBc0024551)

MOL for #<Metabolite:0x00007f470498f7e0>

3D MOL for #<Metabolite:0x00007f470498f7e0>

3D SDF for #<Metabolite:0x00007f470498f7e0>

3D-SDF for #<Metabolite:0x00007f470498f7e0>

PDB for #<Metabolite:0x00007f470498f7e0>

3D PDB for #<Metabolite:0x00007f470498f7e0>

SMILES for #<Metabolite:0x00007f470498f7e0>

INCHI for #<Metabolite:0x00007f470498f7e0>

Structure for #<Metabolite:0x00007f470498f7e0>

3D Structure for #<Metabolite:0x00007f470498f7e0>