NP-MRD: Showing NP-Card for Dihydrostreptomycin (NP0009557)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:09:59 UTC

Updated at

2021-07-15 17:03:36 UTC

NP-MRD ID

NP0009557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydrostreptomycin

Provided By

NPAtlas

Description

Dihydrostreptomycin is also known as DHMS or DST. Dihydrostreptomycin is found in Streptomyces sp. Dihydrostreptomycin was first documented in 1946 (PMID: 21064911). Based on a literature review very few articles have been published on Dihydrostreptomycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

 81 83  0  0  0  0            999 V2000
   -3.6702   -2.4277   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.6366    0.2413 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0154   -0.2131    0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736    0.1764    0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9058   -0.2871   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.7173   -1.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0681    0.5041   -1.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372    1.1273   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    0.2448   -0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7935   -0.0376    0.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6289   -1.1840    1.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -2.3909    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -3.4273    1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.7243    0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.1558    1.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0107    2.2960    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.9472    1.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3842   -0.0919    2.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -0.1461    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.8019    2.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -1.2090    3.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    0.4657    0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4399    1.1859   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.8099   -0.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5957    0.3321   -2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.3141   -3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.9902   -3.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2486   -0.1665   -4.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.4795   -3.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8483   -3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.3450   -3.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3849    1.1859   -4.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.0961    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.0328    2.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0844    1.2774    3.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7419    1.4908    4.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.1288    2.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7006   -1.1084    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809    0.5227    1.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7684    1.8705    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -3.4550   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -2.4848   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.0261   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7921    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    0.1090   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.3077    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.7298   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5107   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -0.7243   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.1592    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -3.3616    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -4.2165    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -2.4884    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -3.2409   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.1949    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    3.0615    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    1.9151    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.8215    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    0.4968    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -1.8359    3.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.3845    4.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.5891   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    1.0099   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    1.9244   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6670   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    1.8222   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -1.1616   -4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.1496   -5.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.1398   -4.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -0.9592   -4.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    2.3934   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9706   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    2.0924   -5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.8161    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    1.2282    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    2.1255    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.8274    5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    0.8474    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -1.3985    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.1307    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    2.1453    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39  3  1  0  0  0  0
 29  6  1  0  0  0  0
 24  9  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  6  0  0  0
  6 47  1  1  0  0  0
  7 48  1  6  0  0  0
  9 49  1  6  0  0  0
 10 50  1  1  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  1  0  0  0
 16 56  1  0  0  0  0
 17 57  1  1  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 24 64  1  6  0  0  0
 25 65  1  0  0  0  0
 27 66  1  6  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  1  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  1  0  0  0
 38 79  1  0  0  0  0
 39 80  1  1  0  0  0
 40 81  1  0  0  0  0
M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -3.6702   -2.4277   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.6366    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -0.2131    0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736    0.1764    0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9058   -0.2871   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.7173   -1.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0681    0.5041   -1.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372    1.1273   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    0.2448   -0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7935   -0.0376    0.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6289   -1.1840    1.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -2.3909    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -3.4273    1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.7243    0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.1558    1.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0107    2.2960    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.9472    1.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3842   -0.0919    2.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -0.1461    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.8019    2.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -1.2090    3.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    0.4657    0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4399    1.1859   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.8099   -0.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5957    0.3321   -2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.3141   -3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.9902   -3.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2486   -0.1665   -4.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.4795   -3.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8483   -3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.3450   -3.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    1.1859   -4.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.0961    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.0328    2.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0844    1.2774    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    1.4908    4.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.1288    2.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7006   -1.1084    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809    0.5227    1.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7684    1.8705    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -3.4550   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -2.4848   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.0261   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7921    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    0.1090   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.3077    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.7298   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5107   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -0.7243   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.1592    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -3.3616    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -4.2165    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -2.4884    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -3.2409   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.1949    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    3.0615    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    1.9151    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.8215    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    0.4968    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -1.8359    3.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.3845    4.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.5891   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    1.0099   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    1.9244   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6670   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    1.8222   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -1.1616   -4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.1496   -5.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.1398   -4.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -0.9592   -4.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    2.3934   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9706   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    2.0924   -5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.8161    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    1.2282    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    2.1255    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.8274    5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    0.8474    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -1.3985    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.1307    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    2.1453    0.5363 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  2  3
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 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  1  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  1
  7 48  1  6
  9 49  1  6
 10 50  1  1
 13 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  1
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  1
 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
 31 72  1  0
 32 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  1
 38 79  1  0
 39 80  1  1
 40 81  1  0
M  END


  Mrv1652307012120333D          

 81 83  0  0  0  0            999 V2000
   -3.6702   -2.4277   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.6366    0.2413 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0154   -0.2131    0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736    0.1764    0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9058   -0.2871   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.7173   -1.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0681    0.5041   -1.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372    1.1273   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    0.2448   -0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7935   -0.0376    0.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6289   -1.1840    1.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -2.3909    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -3.4273    1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.7243    0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.1558    1.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0107    2.2960    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.9472    1.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3842   -0.0919    2.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -0.1461    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.8019    2.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -1.2090    3.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    0.4657    0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4399    1.1859   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.8099   -0.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5957    0.3321   -2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.3141   -3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.9902   -3.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2486   -0.1665   -4.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.4795   -3.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8483   -3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.3450   -3.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3849    1.1859   -4.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.0961    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.0328    2.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0844    1.2774    3.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7419    1.4908    4.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.1288    2.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7006   -1.1084    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809    0.5227    1.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7684    1.8705    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -3.4550   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -2.4848   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.0261   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7921    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    0.1090   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.3077    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.7298   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5107   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -0.7243   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.1592    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -3.3616    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -4.2165    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -2.4884    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -3.2409   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.1949    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    3.0615    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    1.9151    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.8215    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    0.4968    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -1.8359    3.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.3845    4.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.5891   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    1.0099   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    1.9244   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6670   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    1.8222   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -1.1616   -4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.1496   -5.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.1398   -4.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -0.9592   -4.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    2.3934   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9706   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    2.0924   -5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.8161    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    1.2282    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    2.1255    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.8274    5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    0.8474    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -1.3985    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.1307    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    2.1453    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39  3  1  0  0  0  0
 29  6  1  0  0  0  0
 24  9  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  6  0  0  0
  6 47  1  1  0  0  0
  7 48  1  6  0  0  0
  9 49  1  6  0  0  0
 10 50  1  1  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  1  0  0  0
 16 56  1  0  0  0  0
 17 57  1  1  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 24 64  1  6  0  0  0
 25 65  1  0  0  0  0
 27 66  1  6  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  1  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  1  0  0  0
 38 79  1  0  0  0  0
 39 80  1  1  0  0  0
 40 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])[C@]3([H])N=C(N([H])[H])N([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]2(O[H])C([H])([H])O[H])[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N7O12/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/h5-18,26,29-36H,3-4H2,1-2H3,(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>
ASXBYYWOLISCLQ-HZYVHMACSA-N

> <FORMULA>
C21H41N7O12

> <MOLECULAR_WEIGHT>
583.596

> <EXACT_MASS>
583.281319788

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.45829484183051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-7.196512195935936

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.111831662067665

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.98807931735648

> <JCHEM_PKA_STRONGEST_BASIC>
10.266815290318085

> <JCHEM_POLAR_SURFACE_AREA>
339.59000000000003

> <JCHEM_REFRACTIVITY>
129.86800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-[(1S,2R,3R,4S,5R,6R)-3-[(diaminomethylidene)amino]-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -3.6702   -2.4277   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.6366    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -0.2131    0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736    0.1764    0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9058   -0.2871   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.7173   -1.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0681    0.5041   -1.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372    1.1273   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    0.2448   -0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7935   -0.0376    0.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6289   -1.1840    1.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -2.3909    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -3.4273    1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.7243    0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.1558    1.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0107    2.2960    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.9472    1.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3842   -0.0919    2.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -0.1461    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.8019    2.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -1.2090    3.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    0.4657    0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4399    1.1859   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.8099   -0.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5957    0.3321   -2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.3141   -3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.9902   -3.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2486   -0.1665   -4.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.4795   -3.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8483   -3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.3450   -3.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    1.1859   -4.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.0961    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.0328    2.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0844    1.2774    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    1.4908    4.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.1288    2.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7006   -1.1084    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809    0.5227    1.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7684    1.8705    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -3.4550   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -2.4848   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.0261   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7921    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    0.1090   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.3077    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.7298   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5107   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -0.7243   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.1592    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -3.3616    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -4.2165    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -2.4884    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -3.2409   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.1949    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    3.0615    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    1.9151    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.8215    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    0.4968    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -1.8359    3.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.3845    4.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.5891   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    1.0099   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    1.9244   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6670   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    1.8222   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -1.1616   -4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.1496   -5.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.1398   -4.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -0.9592   -4.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    2.3934   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9706   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    2.0924   -5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.8161    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    1.2282    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    2.1255    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.8274    5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    0.8474    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -1.3985    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.1307    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    2.1453    0.5363 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  2  3
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 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  1  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  1
  7 48  1  6
  9 49  1  6
 10 50  1  1
 13 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  1
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  1
 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
 31 72  1  0
 32 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  1
 38 79  1  0
 39 80  1  1
 40 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.670  -2.428  -0.820  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.237  -1.637   0.241  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.015  -0.213   0.112  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.574   0.176   0.171  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.906  -0.287  -0.936  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.419   0.717  -1.758  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.068   0.504  -1.928  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.837   1.127  -0.946  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.855   0.245  -0.552  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.794  -0.038   0.930  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.629  -1.184   1.225  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.300  -2.391   1.055  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.201  -3.427   1.379  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.029  -2.724   0.538  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.479   1.156   1.613  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.011   2.296   0.982  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.966   0.947   1.442  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.384  -0.092   2.360  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.612  -0.146   2.810  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.589   0.802   2.426  0.00  0.00           N+0
HETATM   21  N   UNK     0       5.902  -1.209   3.703  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.292   0.466   0.039  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.440   1.186  -0.362  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.216   0.810  -0.940  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.596   0.332  -2.194  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.272   1.314  -3.083  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.712   0.990  -3.974  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.249  -0.167  -4.850  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.899   0.480  -3.169  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.152  -0.848  -3.411  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.092   1.345  -3.523  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.385   1.186  -4.900  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.956  -0.096   1.347  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.650   0.033   2.499  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.084   1.277   3.208  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.742   1.491   4.411  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.111   0.129   2.506  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.701  -1.108   2.868  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.781   0.523   1.214  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.768   1.871   0.965  0.00  0.00           O+0
HETATM   41  H   UNK     0      -4.118  -3.455  -0.789  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.575  -2.485  -0.830  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.010  -2.026  -1.821  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.269  -1.792   0.220  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.475   0.109  -0.836  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.551   1.308   0.084  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.656   1.730  -1.389  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.367  -0.511  -2.174  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.788  -0.724  -1.091  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.769  -0.159   1.281  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.181  -3.362   1.030  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.878  -4.216   1.947  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.118  -2.488   1.012  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.919  -3.241  -0.373  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.229   1.195   2.690  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.650   3.062   1.055  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.470   1.915   1.666  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.533   1.821   2.641  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.448   0.497   1.885  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.706  -1.836   3.495  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.345  -1.385   4.553  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.572  -0.589  -0.004  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.632   1.010  -1.332  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.152   1.924  -1.050  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.538  -0.667  -2.168  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.988   1.822  -4.630  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.527  -1.162  -4.396  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.727  -0.150  -5.853  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.862  -0.140  -4.911  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.930  -0.959  -4.030  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.950   2.393  -3.249  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.991   0.971  -3.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.586   2.092  -5.228  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.342  -0.816   3.181  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.993   1.228   3.299  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.330   2.126   2.535  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.166   1.827   5.119  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.483   0.847   3.277  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.433  -1.399   3.760  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.813   0.131   1.188  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.612   2.145   0.536  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4   39   45                                             
CONECT    4    3    5   33   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   29   47                                             
CONECT    7    6    8   26   48                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   24   49                                             
CONECT   10    9   11   15   50                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   51   52                                                  
CONECT   14   12   53   54                                                  
CONECT   15   10   16   17   55                                             
CONECT   16   15   56                                                       
CONECT   17   15   18   22   57                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   58   59                                                  
CONECT   21   19   60   61                                                  
CONECT   22   17   23   24   62                                             
CONECT   23   22   63                                                       
CONECT   24   22   25    9   64                                             
CONECT   25   24   65                                                       
CONECT   26    7   27                                                       
CONECT   27   26   28   29   66                                             
CONECT   28   27   67   68   69                                             
CONECT   29   27   30   31    6                                             
CONECT   30   29   70                                                       
CONECT   31   29   32   71   72                                             
CONECT   32   31   73                                                       
CONECT   33    4   34                                                       
CONECT   34   33   35   37   74                                             
CONECT   35   34   36   75   76                                             
CONECT   36   35   77                                                       
CONECT   37   34   38   39   78                                             
CONECT   38   37   79                                                       
CONECT   39   37   40    3   80                                             
CONECT   40   39   81                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
   -3.6702   -2.4277   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.6366    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -0.2131    0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736    0.1764    0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9058   -0.2871   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.7173   -1.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0681    0.5041   -1.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372    1.1273   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    0.2448   -0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7935   -0.0376    0.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6289   -1.1840    1.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -2.3909    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -3.4273    1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.7243    0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.1558    1.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0107    2.2960    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.9472    1.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3842   -0.0919    2.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -0.1461    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.8019    2.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -1.2090    3.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    0.4657    0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4399    1.1859   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.8099   -0.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5957    0.3321   -2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.3141   -3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.9902   -3.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2486   -0.1665   -4.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.4795   -3.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8483   -3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.3450   -3.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    1.1859   -4.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.0961    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.0328    2.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0844    1.2774    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    1.4908    4.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.1288    2.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7006   -1.1084    2.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809    0.5227    1.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7684    1.8705    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -3.4550   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -2.4848   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.0261   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7921    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    0.1090   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.3077    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.7298   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.5107   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -0.7243   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.1592    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -3.3616    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -4.2165    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -2.4884    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -3.2409   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.1949    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    3.0615    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    1.9151    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.8215    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    0.4968    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -1.8359    3.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.3845    4.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.5891   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    1.0099   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    1.9244   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6670   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    1.8222   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -1.1616   -4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.1496   -5.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.1398   -4.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -0.9592   -4.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    2.3934   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9706   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    2.0924   -5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.8161    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    1.2282    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    2.1255    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.8274    5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    0.8474    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -1.3985    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.1307    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    2.1453    0.5363 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  2  3
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 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  1  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  1
  7 48  1  6
  9 49  1  6
 10 50  1  1
 13 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  1
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  1
 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
 31 72  1  0
 32 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  1
 38 79  1  0
 39 80  1  1
 40 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
DHMS	ChEBI
DST	ChEBI
N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	ChEBI
N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-a-L-glucopyranosyl]-3-C-(hydroxymethyl)-a-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	Generator
N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	Generator
instituto Farmacologica brand OF dihydrostreptomycin sulfate	MeSH
Dihydrostreptomycin sulfate	MeSH
Sulfate, dihydrostreptomycin	MeSH
Citrocil	MeSH

Chemical Formula

C₂₁H₄₁N₇O₁₂

Average Mass

583.5960 Da

Monoisotopic Mass

583.28132 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H41N7O12/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/h5-18,26,29-36H,3-4H2,1-2H3,(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

ASXBYYWOLISCLQ-HZYVHMACSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	21064911

Species Where Detected

Species Name	Source	Reference
Amycolatopsis sp. NCIB 40089	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
1,2-aminoalcohol
Secondary alcohol
Guanidine
Carboximidamide
Acetal
Secondary amine
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Amine
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

streptomycins (CHEBI:38291 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.6	ALOGPS
logP	-7.2	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	10.27	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	339.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.87 m³·mol⁻¹	ChemAxon
Polarizability	56.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003125

HMDB ID

Not Available

DrugBank ID

DB11512

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017125

Chemspider ID

388489

KEGG Compound ID

C01023

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dihydrostreptomycin

METLIN ID

Not Available

PubChem Compound

439369

PDB ID

Not Available

ChEBI ID

38291

Good Scents ID

Not Available

References

General References

PECK RL, HOFFHINE CE Jr, FOLKERS K: Streptomyces antibiotics; dihydrostreptomycin. J Am Chem Soc. 1946 Jul;68:1390. doi: 10.1021/ja01211a513. [PubMed:21064911 ]

Showing NP-Card for Dihydrostreptomycin (NP0009557)

MOL for NP0009557 (Dihydrostreptomycin)

3D MOL for NP0009557 (Dihydrostreptomycin)

3D SDF for NP0009557 (Dihydrostreptomycin)

3D-SDF for NP0009557 (Dihydrostreptomycin)

PDB for NP0009557 (Dihydrostreptomycin)

3D PDB for NP0009557 (Dihydrostreptomycin)

SMILES for NP0009557 (Dihydrostreptomycin)

INCHI for NP0009557 (Dihydrostreptomycin)

Structure for NP0009557 (Dihydrostreptomycin)

3D Structure for NP0009557 (Dihydrostreptomycin)