MiMeDB: Showing metabocard for Kanamycin A (MMDBc0028324)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:58:19 UTC

Update Date

2022-08-31 06:53:48 UTC

Metabolite ID

MMDBc0028324

Metabolite Identification

Common Name

Kanamycin A

Description

Kanamycin, also known as KAN, belongs to the class of organic compounds known as 4,6-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that are glycosidically linked to a pyranose of furanose unit at the C4- and C6-positions. Kanamycin is a drug which is used for treatment of infections where one or more of the following are the known or suspected pathogens: e. coli, proteus species (both indole-positive and indole-negative), e. aerogenes, k. pneumoniae, s. marcescens, and acinetobacter species. In humans, kanamycin is involved in the kanamycin action pathway. Kanamycin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Kanamycin.

Structure

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


  Mrv0541 04101417302D          

 33 35  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  2  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  1  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
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 N   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
    0.0001   -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    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0  0  0  0
  1 17  1  1  0  0  0
  2 32  1  0  0  0  0
  2 16  1  1  0  0  0
  1  3  1  0  0  0  0
  3 19  1  6  0  0  0
  3  4  1  0  0  0  0
  4 18  1  1  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  5 20  1  6  0  0  0
  6 19  1  6  0  0  0
  6  7  1  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 13 15  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 26 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 26 29  1  6  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0015303
     RDKit          3D
Kanamycin
 69 71  0  0  0  0  0  0  0  0999 V2000
    7.6266   -0.0102   -0.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -0.5179    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    0.3119    0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3487   -0.2114    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.4011    0.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2890   -0.2386   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.7065    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1406   -2.2159    0.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -2.8593    1.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -2.5521   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -2.3549   -0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975   -3.3675   -0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.9559   -0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0949   -0.3017   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.0115   -0.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5166    1.3820   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    1.7411    0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0916    1.9018    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    2.2673    2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    0.7017    0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8910    1.3408    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    0.0584   -1.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8771   -0.8380   -1.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -0.6894   -1.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2558   -0.7754   -2.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.0877   -0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4347    1.0872    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    1.8450    0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2057    1.9372   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.5052    0.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3822    2.5407    2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.7421    0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0944    2.3603   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557   -0.1267   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638   -0.3051   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -1.5977    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -0.3948    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    0.2464   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    0.3978    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.4422    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -2.6182    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -3.7960    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -2.3279    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.6121   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -1.8443   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -2.5538   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -4.1829   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.9676    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.0600    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.3609    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    2.7020   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    0.8735    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.5413    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    2.8369    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.0606    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    0.6907    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    0.8933   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6954   -0.2857   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -1.6087   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -1.6954   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -1.7148   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.2075   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    1.8992   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.3861    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    1.1522   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    3.5540    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    3.2371    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.8338    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    2.6506   -0.7624 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 26  7  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  6
  5 39  1  1
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 13 49  1  1
 15 50  1  1
 17 51  1  6
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  1
 21 56  1  0
 22 57  1  6
 23 58  1  0
 23 59  1  0
 24 60  1  1
 25 61  1  0
 26 62  1  6
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  6
 31 67  1  0
 32 68  1  1
 33 69  1  0
M  END


  Mrv0541 04101417302D          

 33 35  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  2  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  1  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
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 N   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
    0.0001   -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    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0  0  0  0
  1 17  1  1  0  0  0
  2 32  1  0  0  0  0
  2 16  1  1  0  0  0
  1  3  1  0  0  0  0
  3 19  1  6  0  0  0
  3  4  1  0  0  0  0
  4 18  1  1  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  5 20  1  6  0  0  0
  6 19  1  6  0  0  0
  6  7  1  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 13 15  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 26 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 26 29  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028324

> <DATABASE_NAME>
MIME

> <SMILES>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

> <INCHI_KEY>
SBUJHOSQTJFQJX-NOAMYHISSA-N

> <FORMULA>
C18H36N4O11

> <MOLECULAR_WEIGHT>
484.4986

> <EXACT_MASS>
484.238058014

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.572622511495894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-7.060913449000002

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.74656480593374

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109839881761873

> <JCHEM_PKA_STRONGEST_BASIC>
9.749899394708958

> <JCHEM_POLAR_SURFACE_AREA>
282.60999999999996

> <JCHEM_REFRACTIVITY>
106.13449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kanamycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015303
     RDKit          3D
Kanamycin
 69 71  0  0  0  0  0  0  0  0999 V2000
    7.6266   -0.0102   -0.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -0.5179    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    0.3119    0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3487   -0.2114    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.4011    0.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2890   -0.2386   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.7065    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1406   -2.2159    0.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -2.8593    1.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -2.5521   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -2.3549   -0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975   -3.3675   -0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.9559   -0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0949   -0.3017   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.0115   -0.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5166    1.3820   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    1.7411    0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0916    1.9018    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    2.2673    2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    0.7017    0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8910    1.3408    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    0.0584   -1.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8771   -0.8380   -1.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -0.6894   -1.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2558   -0.7754   -2.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.0877   -0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4347    1.0872    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    1.8450    0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2057    1.9372   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.5052    0.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3822    2.5407    2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.7421    0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0944    2.3603   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557   -0.1267   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638   -0.3051   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -1.5977    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -0.3948    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    0.2464   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    0.3978    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.4422    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -2.6182    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -3.7960    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -2.3279    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.6121   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -1.8443   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -2.5538   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -4.1829   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.9676    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.0600    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.3609    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    2.7020   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    0.8735    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.5413    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    2.8369    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.0606    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    0.6907    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    0.8933   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6954   -0.2857   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -1.6087   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -1.6954   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -1.7148   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.2075   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    1.8992   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.3861    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    1.1522   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    3.5540    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    3.2371    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.8338    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    2.6506   -0.7624 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 26  7  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  6
  5 39  1  1
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 13 49  1  1
 15 50  1  1
 17 51  1  6
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  1
 21 56  1  0
 22 57  1  6
 23 58  1  0
 23 59  1  0
 24 60  1  1
 25 61  1  0
 26 62  1  6
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  6
 31 67  1  0
 32 68  1  1
 33 69  1  0
M  END

HEADER    PROTEIN                                 10-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-14         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
CONECT    1   32   17    3                                                  
CONECT    2   32   16    5                                                  
CONECT    3    1   19    4                                                  
CONECT    4    3   18    5                                                  
CONECT    5    4    2   20                                                  
CONECT    6   19    7   11                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11   13                                                  
CONECT   11    6   10                                                       
CONECT   12    9                                                            
CONECT   13   10   15                                                       
CONECT   14    8                                                            
CONECT   15   13                                                            
CONECT   16    2                                                            
CONECT   17    1                                                            
CONECT   18    4                                                            
CONECT   19    3    6                                                       
CONECT   20    5   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   21   25   29                                                  
CONECT   27   23   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32    1    2                                                       
CONECT   33    7                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0015303
HETATM    1  N1  UNL     1       7.627  -0.010  -0.646  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.576  -0.518   0.207  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.321   0.312   0.033  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.349  -0.211   0.866  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.112   0.401   0.713  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.289  -0.239  -0.176  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.099  -0.707   0.398  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.141  -2.216   0.287  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.331  -2.859   1.295  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.581  -2.552  -1.099  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.917  -2.355  -0.999  1.00  0.00           C  
HETATM   12  N3  UNL     1      -1.397  -3.368  -0.054  1.00  0.00           N  
HETATM   13  C8  UNL     1      -1.234  -0.956  -0.528  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.095  -0.302  -1.426  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.318   0.012  -0.853  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.517   1.382  -0.751  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.595   1.741   0.004  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.092   1.902   1.447  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.112   2.267   2.304  1.00  0.00           O  
HETATM   20  C12 UNL     1      -5.691   0.702   0.063  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.891   1.341   0.353  1.00  0.00           O  
HETATM   22  C13 UNL     1      -5.769   0.058  -1.309  1.00  0.00           C  
HETATM   23  N4  UNL     1      -6.877  -0.838  -1.407  1.00  0.00           N  
HETATM   24  C14 UNL     1      -4.470  -0.689  -1.512  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.256  -0.775  -2.881  1.00  0.00           O  
HETATM   26  C15 UNL     1      -0.032  -0.088  -0.361  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.435   1.087   0.272  1.00  0.00           O  
HETATM   28  C16 UNL     1       3.243   1.845   0.285  1.00  0.00           C  
HETATM   29  O9  UNL     1       3.206   1.937  -1.085  1.00  0.00           O  
HETATM   30  C17 UNL     1       4.468   2.505   0.880  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.382   2.541   2.252  1.00  0.00           O  
HETATM   32  C18 UNL     1       5.671   1.742   0.371  1.00  0.00           C  
HETATM   33  O11 UNL     1       6.094   2.360  -0.806  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.556  -0.127  -0.200  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.564  -0.305  -1.624  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.382  -1.598   0.043  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.912  -0.395   1.261  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.030   0.246  -1.041  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.627   0.398   1.711  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.092  -0.442   1.485  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.175  -2.618   0.303  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.786  -3.796   1.484  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.374  -2.328   2.187  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.804  -3.612  -1.321  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.034  -1.844  -1.797  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.329  -2.554  -2.026  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.748  -4.183  -0.600  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.174  -2.968   0.505  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.762  -1.060   0.444  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.271  -0.361   0.204  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.054   2.702  -0.277  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.768   0.874   1.753  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.210   2.541   1.485  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.749   2.837   1.825  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.415  -0.061   0.836  1.00  0.00           H  
HETATM   56  H23 UNL     1      -7.630   0.691   0.216  1.00  0.00           H  
HETATM   57  H24 UNL     1      -5.810   0.893  -2.052  1.00  0.00           H  
HETATM   58  H25 UNL     1      -7.695  -0.286  -1.804  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.685  -1.609  -2.115  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.562  -1.695  -1.055  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.360  -1.715  -3.143  1.00  0.00           H  
HETATM   62  H29 UNL     1       0.311   0.208  -1.393  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.235   1.899  -0.269  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.353   2.386   0.679  1.00  0.00           H  
HETATM   65  H32 UNL     1       2.710   1.152  -1.438  1.00  0.00           H  
HETATM   66  H33 UNL     1       4.472   3.554   0.518  1.00  0.00           H  
HETATM   67  H34 UNL     1       4.953   3.237   2.664  1.00  0.00           H  
HETATM   68  H35 UNL     1       6.486   1.834   1.095  1.00  0.00           H  
HETATM   69  H36 UNL     1       7.047   2.651  -0.762  1.00  0.00           H  
CONECT    1    2   34   35
CONECT    2    3   36   37
CONECT    3    4   32   38
CONECT    4    5
CONECT    5    6   28   39
CONECT    6    7
CONECT    7    8   26   40
CONECT    8    9   10   41
CONECT    9   42   43
CONECT   10   11   44   45
CONECT   11   12   13   46
CONECT   12   47   48
CONECT   13   14   26   49
CONECT   14   15
CONECT   15   16   24   50
CONECT   16   17
CONECT   17   18   20   51
CONECT   18   19   52   53
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58   59
CONECT   24   25   60
CONECT   25   61
CONECT   26   27   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
END

HMDB0015303
     RDKit          3D
Kanamycin
 69 71  0  0  0  0  0  0  0  0999 V2000
    7.6266   -0.0102   -0.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -0.5179    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    0.3119    0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3487   -0.2114    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.4011    0.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2890   -0.2386   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.7065    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1406   -2.2159    0.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -2.8593    1.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -2.5521   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -2.3549   -0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975   -3.3675   -0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.9559   -0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0949   -0.3017   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.0115   -0.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5166    1.3820   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    1.7411    0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0916    1.9018    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    2.2673    2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    0.7017    0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8910    1.3408    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    0.0584   -1.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8771   -0.8380   -1.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -0.6894   -1.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2558   -0.7754   -2.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.0877   -0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4347    1.0872    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    1.8450    0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2057    1.9372   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.5052    0.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3822    2.5407    2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.7421    0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0944    2.3603   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557   -0.1267   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638   -0.3051   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -1.5977    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -0.3948    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    0.2464   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    0.3978    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.4422    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -2.6182    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -3.7960    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -2.3279    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.6121   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -1.8443   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -2.5538   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -4.1829   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.9676    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.0600    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.3609    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    2.7020   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    0.8735    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.5413    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    2.8369    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.0606    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    0.6907    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    0.8933   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6954   -0.2857   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -1.6087   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -1.6954   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -1.7148   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.2075   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    1.8992   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.3861    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    1.1522   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    3.5540    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    3.2371    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.8338    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    2.6506   -0.7624 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 26  7  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  6
  5 39  1  1
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 13 49  1  1
 15 50  1  1
 17 51  1  6
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  1
 21 56  1  0
 22 57  1  6
 23 58  1  0
 23 59  1  0
 24 60  1  1
 25 61  1  0
 26 62  1  6
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  6
 31 67  1  0
 32 68  1  1
 33 69  1  0
M  END

Synonyms

Value	Source
4,6-Diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside	ChEBI
4,6-Diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside	ChEBI
O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine	ChEBI
4,6-Diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-a-D-glucoside	Generator
4,6-Diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-α-D-glucoside	Generator
O-3-Amino-3-deoxy-a-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-a-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine	Generator
O-3-Amino-3-deoxy-α-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-α-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine	Generator
Aminodeoxykanamycin	HMDB
KAN	HMDB
Kanamycin base	HMDB
Kanamycin sulfate	HMDB
Nebramycin factor 5	HMDB
Kantrex	HMDB
Kanamycin a	HMDB

Molecular Formula

C₁₈H₃₆N₄O₁₁

Average Mass

484.4986

Monoisotopic Mass

484.238058014

IUPAC Name

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

Traditional Name

kanamycin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

InChI Key

SBUJHOSQTJFQJX-NOAMYHISSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4,6-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that are glycosidically linked to a pyranose of furanose unit at the C4- and C6-positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

4,6-disubstituted 2-deoxystreptamines

Alternative Parents

Substituents

4,6-disubstituted 2-deoxystreptamine
Glycosyl compound
O-glycosyl compound
Aminocyclitol or derivatives
Cyclohexanol
Cyclohexylamine
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
1,2-aminoalcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Primary aliphatic amine
Organonitrogen compound
Organic nitrogen compound
Amine
Primary alcohol
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

kanamycins (CHEBI:17630 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	92.3 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-7.1	ChemAxon
logS	-0.72	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	282.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.13 m³·mol⁻¹	ChemAxon
Polarizability	47.57 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	splash10-02ai-9543500000-ec5e97948b788974569f	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03e9-9221213000-0d2218e341a1e472caab	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_56) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_58) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_46) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_86) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_143) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_162) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_164) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_178) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_188) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_196) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_203) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_37) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_69) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_94) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_113) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_127) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_137) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_147) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_152) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_185) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_210) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_229) - 70eV, Positive	Not Available	2021-10-12	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 - 10V, Positive	splash10-0229-0829000000-f16628522b8cb19f0215	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0910000000-2474517847292b897b8e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0900000000-bf025fb5432b884933e0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0910000000-320fee58379d18150c61	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0229-0829000000-2527173e0feeba5dac07	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0cki-0409400000-07db8e9644e08a0b579c	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-0916000000-7a0e33b6f175ffea2627	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2902000000-8b1a93b98307c301f6a5	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0089-4977800000-03d3651e5cdc96e9168b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fdo-6649300000-8fcfeb60017d81263bcb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0r6r-4921000000-9827643510b1b217ad83	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0100900000-2295a5f34094ab52bbf7	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08mj-0906300000-99cd114db5c17ff08fac	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000g-9412000000-2ac1831892d371ace683	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0302900000-61d28f79122a335d54a8	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-6407900000-9f9274e9dfd4fecb9238	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9664000000-b4e98eff95fbd3f0a44a	2021-10-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C 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

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	Proteobacteria	5	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human subgingival plaque
Bacteria	Firmicutes	4	Human ; Human feces; Human subgingival plaque; Human saliva
Bacteria	Actinobacteria	5		Metabolic reconstruction

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

HMDB0015303

DrugBank ID

DB01172

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018690

Chemspider ID

5810

KEGG Compound ID

C01822

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Kanamycin

METLIN ID

Not Available

PubChem Compound

6032

PDB ID

Not Available

ChEBI ID

17630

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 Kanamycin A (MMDBc0028324)

MOL for #<Metabolite:0x00007fecf470b848>

3D MOL for #<Metabolite:0x00007fecf470b848>

3D SDF for #<Metabolite:0x00007fecf470b848>

3D-SDF for #<Metabolite:0x00007fecf470b848>

PDB for #<Metabolite:0x00007fecf470b848>

3D PDB for #<Metabolite:0x00007fecf470b848>

SMILES for #<Metabolite:0x00007fecf470b848>

INCHI for #<Metabolite:0x00007fecf470b848>

Structure for #<Metabolite:0x00007fecf470b848>

3D Structure for #<Metabolite:0x00007fecf470b848>