NP-MRD: Showing NP-Card for Streptomycin (NP0008060)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 05:41:16 UTC

Updated at

2021-07-15 16:59:19 UTC

NP-MRD ID

NP0008060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Streptomycin

Provided By

NPAtlas

Description

Streptomycin, also known as kantrex or SM, belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile. Streptomycin exists in all living organisms, ranging from bacteria to humans. In humans, streptomycin is involved in the streptomycin action pathway. Streptomycin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Streptomycin is found in Streptomyces albidoflavus, Streptomyces avermitilis, Streptomyces bikiniensis, Streptomyces coelicolor, Streptomyces galbus, Streptomyces glaucescens, Streptomyces griseus, Streptomyces humidus, Streptomyces hygroscopicus and Streptomyces sioyaensis. It was first documented in 1948 (PMID: 18875100). Based on a literature review a significant number of articles have been published on Streptomycin (PMID: 11228320) (PMID: 11905029) (PMID: 12118520) (PMID: 13030054).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119543D          

 79 81  0  0  0  0            999 V2000
   -5.3887   -1.9169   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -1.2719   -1.9479 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9747    0.0527   -1.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5114    0.2056   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2118   -0.5949    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.6236   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0654   -1.6923    0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0420   -1.2760   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.5045    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105    0.8351   -0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6642    1.8726    0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.4491    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    2.0860    2.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    3.5005    2.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.6881   -1.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7290   -0.0985   -2.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.2179   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4830    1.3084   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    1.3690   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    0.3449   -1.9833 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    2.5863   -1.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4414    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5969   -1.1599    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.3517    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -2.2691    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.0689    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -3.5745    1.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4193   -3.1079    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.9476    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2517   -2.8468    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -3.7457   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -3.8594   -1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.5372   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    2.2695   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9374    3.7401   -0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7416    4.5791    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    1.9337   -0.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1174    2.3663    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    0.4707   -0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1605    0.2014   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -1.4799   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -2.0316   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.9712   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -1.3317   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    0.8517   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.1831   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.5532   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -1.2362    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.3813    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.1246   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.5023    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    1.3415    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    4.2938    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    3.5364    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    1.7180   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    0.4171   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.5392   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -0.6459   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.5781   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    3.3962   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    2.6864   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    0.3244    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.7351    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.8867   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -3.1091    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -4.6681    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.9345    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -2.0944    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -3.8257    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -3.3668    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -4.2230   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    2.2609    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    4.0920   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    3.8196   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    4.3883    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257    2.4888   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.7486    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.0657    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.4307    0.4225 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  2  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  6  0  0  0
  7 48  1  1  0  0  0
  9 49  1  1  0  0  0
 10 50  1  6  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  6  0  0  0
 16 56  1  0  0  0  0
 17 57  1  6  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  1  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
 34 72  1  1  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  6  0  0  0
 38 77  1  0  0  0  0
 39 78  1  1  0  0  0
 40 79  1  0  0  0  0
M  END

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
   -5.3887   -1.9169   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -1.2719   -1.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.0527   -1.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5114    0.2056   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2118   -0.5949    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.6236   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0654   -1.6923    0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0420   -1.2760   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.5045    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105    0.8351   -0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6642    1.8726    0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.4491    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    2.0860    2.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    3.5005    2.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.6881   -1.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7290   -0.0985   -2.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.2179   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4830    1.3084   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    1.3690   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    0.3449   -1.9833 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    2.5863   -1.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4414    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5969   -1.1599    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.3517    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -2.2691    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.0689    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -3.5745    1.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4193   -3.1079    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.9476    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2517   -2.8468    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -3.7457   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -3.8594   -1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.5372   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    2.2695   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9374    3.7401   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    4.5791    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    1.9337   -0.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1174    2.3663    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    0.4707   -0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1605    0.2014   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -1.4799   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -2.0316   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.9712   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -1.3317   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    0.8517   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.1831   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.5532   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -1.2362    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.3813    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.1246   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.5023    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    1.3415    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    4.2938    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    3.5364    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    1.7180   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    0.4171   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.5392   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -0.6459   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.5781   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    3.3962   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    2.6864   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    0.3244    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.7351    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.8867   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -3.1091    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -4.6681    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.9345    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -2.0944    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -3.8257    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -3.3668    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -4.2230   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    2.2609    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    4.0920   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    3.8196   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    4.3883    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257    2.4888   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.7486    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.0657    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.4307    0.4225 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  2  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 29  6  1  0
 24  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
  9 49  1  1
 10 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  6
 16 56  1  0
 17 57  1  6
 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  1
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END


  Mrv1652307012119543D          

 79 81  0  0  0  0            999 V2000
   -5.3887   -1.9169   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -1.2719   -1.9479 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9747    0.0527   -1.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5114    0.2056   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2118   -0.5949    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.6236   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0654   -1.6923    0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0420   -1.2760   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.5045    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105    0.8351   -0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6642    1.8726    0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.4491    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    2.0860    2.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    3.5005    2.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.6881   -1.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7290   -0.0985   -2.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.2179   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4830    1.3084   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    1.3690   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    0.3449   -1.9833 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    2.5863   -1.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4414    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5969   -1.1599    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.3517    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -2.2691    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.0689    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -3.5745    1.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4193   -3.1079    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.9476    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2517   -2.8468    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -3.7457   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -3.8594   -1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.5372   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    2.2695   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9374    3.7401   -0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7416    4.5791    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    1.9337   -0.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1174    2.3663    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    0.4707   -0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1605    0.2014   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -1.4799   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -2.0316   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.9712   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -1.3317   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    0.8517   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.1831   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.5532   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -1.2362    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.3813    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.1246   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.5023    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    1.3415    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    4.2938    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    3.5364    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    1.7180   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    0.4171   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.5392   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -0.6459   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.5781   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    3.3962   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    2.6864   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    0.3244    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.7351    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.8867   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -3.1091    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -4.6681    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.9345    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -2.0944    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -3.8257    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -3.3668    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -4.2230   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    2.2609    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    4.0920   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    3.8196   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    4.3883    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257    2.4888   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.7486    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.0657    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.4307    0.4225 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  2  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  6  0  0  0
  7 48  1  1  0  0  0
  9 49  1  1  0  0  0
 10 50  1  6  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  6  0  0  0
 16 56  1  0  0  0  0
 17 57  1  6  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  1  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
 34 72  1  1  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  6  0  0  0
 38 77  1  0  0  0  0
 39 78  1  1  0  0  0
 40 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008060

> <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])=O)[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

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

> <INCHI_KEY>
UCSJYZPVAKXKNQ-HZYVHMACSA-N

> <FORMULA>
C21H39N7O12

> <MOLECULAR_WEIGHT>
581.5741

> <EXACT_MASS>
581.265669747

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.74333144819591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <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-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-7.059682542519475

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.080960347239525

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225459921283392

> <JCHEM_PKA_STRONGEST_BASIC>
10.236005368749563

> <JCHEM_POLAR_SURFACE_AREA>
336.43000000000006

> <JCHEM_REFRACTIVITY>
128.88510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e+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-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
   -5.3887   -1.9169   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -1.2719   -1.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.0527   -1.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5114    0.2056   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2118   -0.5949    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.6236   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0654   -1.6923    0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0420   -1.2760   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.5045    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105    0.8351   -0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6642    1.8726    0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.4491    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    2.0860    2.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    3.5005    2.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.6881   -1.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7290   -0.0985   -2.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.2179   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4830    1.3084   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    1.3690   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    0.3449   -1.9833 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    2.5863   -1.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4414    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5969   -1.1599    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.3517    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -2.2691    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.0689    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -3.5745    1.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4193   -3.1079    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.9476    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2517   -2.8468    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -3.7457   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -3.8594   -1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.5372   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    2.2695   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9374    3.7401   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    4.5791    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    1.9337   -0.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1174    2.3663    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    0.4707   -0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1605    0.2014   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -1.4799   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -2.0316   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.9712   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -1.3317   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    0.8517   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.1831   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.5532   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -1.2362    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.3813    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.1246   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.5023    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    1.3415    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    4.2938    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    3.5364    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    1.7180   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    0.4171   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.5392   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -0.6459   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.5781   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    3.3962   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    2.6864   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    0.3244    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.7351    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.8867   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -3.1091    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -4.6681    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.9345    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -2.0944    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -3.8257    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -3.3668    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -4.2230   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    2.2609    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    4.0920   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    3.8196   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    4.3883    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257    2.4888   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.7486    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.0657    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.4307    0.4225 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  2  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 29  6  1  0
 24  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
  9 49  1  1
 10 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  6
 16 56  1  0
 17 57  1  6
 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  1
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END

HEADER    PROTEIN                                 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      -5.389  -1.917  -1.587  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.164  -1.272  -1.948  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.975   0.053  -1.496  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.511   0.206  -1.031  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.212  -0.595   0.050  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.354  -1.624  -0.242  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.065  -1.692   0.464  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.042  -1.276  -0.231  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.958  -0.504   0.475  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.211   0.835  -0.187  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.664   1.873   0.632  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.292   2.449   1.665  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.097   2.086   2.335  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.070   3.501   2.219  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.209   0.688  -1.331  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.729  -0.099  -2.358  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.553   0.218  -0.826  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.483   1.308  -0.752  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.648   1.369  -1.245  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.277   0.345  -1.983  0.00  0.00           N+0
HETATM   21  N   UNK     0       7.371   2.586  -1.032  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.440  -0.441   0.530  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.597  -1.160   0.828  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.238  -1.352   0.446  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.274  -2.269   1.465  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.176  -3.069   0.742  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.081  -3.575   1.052  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.419  -3.108   2.452  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.025  -2.948   0.050  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.252  -2.847   0.643  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.133  -3.746  -1.187  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.139  -3.859  -1.891  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.288   1.537  -0.900  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.098   2.269  -0.104  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.937   3.740  -0.545  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.742   4.579   0.210  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.555   1.934  -0.096  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.117   2.366   1.113  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.796   0.471  -0.306  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.160   0.201  -0.451  0.00  0.00           O+0
HETATM   41  H   UNK     0      -6.270  -1.480  -2.105  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.558  -2.032  -0.501  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.324  -2.971  -1.975  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.050  -1.332  -2.981  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.101   0.852  -2.270  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.909  -0.183  -1.903  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.103  -1.553  -1.351  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.113  -1.236   1.468  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.683  -0.381   1.535  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.255   1.125  -0.666  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.154   2.502   2.152  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.116   1.341   3.088  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.414   4.294   1.651  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.342   3.536   3.246  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.351   1.718  -1.712  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.773   0.417  -3.197  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.953  -0.539  -1.524  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.125  -0.646  -1.734  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.897   0.578  -2.779  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.046   3.396  -1.637  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.136   2.686  -0.364  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.312   0.324   1.286  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.475  -1.735   1.611  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.257  -1.887  -0.544  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.698  -3.109   1.099  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.101  -4.668   0.955  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.459  -2.934   3.004  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.880  -2.094   2.389  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.068  -3.826   3.006  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.290  -3.367   1.458  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.074  -4.223  -1.465  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.647   2.261   0.929  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.909   4.092  -0.506  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.322   3.820  -1.594  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.712   4.388   1.169  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.026   2.489  -0.942  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.022   2.749   0.918  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.371  -0.066   0.575  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.596   0.431   0.423  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                                                  
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   37   72                                             
CONECT   35   34   36   73   74                                             
CONECT   36   35   75                                                       
CONECT   37   34   38   39   76                                             
CONECT   38   37   77                                                       
CONECT   39   37   40    3   78                                             
CONECT   40   39   79                                                       
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   34                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

RDKit          3D

79 81  0  0  0  0  0  0  0  0999 V2000
   -5.3887   -1.9169   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -1.2719   -1.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.0527   -1.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5114    0.2056   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2118   -0.5949    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.6236   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0654   -1.6923    0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0420   -1.2760   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.5045    0.4750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2105    0.8351   -0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6642    1.8726    0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.4491    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    2.0860    2.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    3.5005    2.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.6881   -1.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7290   -0.0985   -2.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    0.2179   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4830    1.3084   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    1.3690   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    0.3449   -1.9833 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    2.5863   -1.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4414    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5969   -1.1599    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.3517    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -2.2691    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -3.0689    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -3.5745    1.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4193   -3.1079    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.9476    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2517   -2.8468    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -3.7457   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -3.8594   -1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.5372   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    2.2695   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9374    3.7401   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    4.5791    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    1.9337   -0.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1174    2.3663    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    0.4707   -0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1605    0.2014   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -1.4799   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -2.0316   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.9712   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -1.3317   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    0.8517   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.1831   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.5532   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -1.2362    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.3813    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.1246   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.5023    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    1.3415    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    4.2938    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    3.5364    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    1.7180   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    0.4171   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.5392   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -0.6459   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.5781   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    3.3962   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    2.6864   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    0.3244    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.7351    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.8867   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -3.1091    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -4.6681    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.9345    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -2.0944    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -3.8257    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -3.3668    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -4.2230   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    2.2609    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    4.0920   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    3.8196   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    4.3883    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257    2.4888   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.7486    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.0657    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.4307    0.4225 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  2  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 29  6  1  0
 24  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
  9 49  1  1
 10 50  1  6
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  6
 16 56  1  0
 17 57  1  6
 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  1
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  6
 38 77  1  0
 39 78  1  1
 40 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₂₁H₃₉N₇O₁₂

Average Mass

581.5741 Da

Monoisotopic Mass

581.26567 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-formyl-4-hydroxy-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](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)O[C@@H](C)[C@]1(O)C=O

InChI Identifier

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

InChI Key

UCSJYZPVAKXKNQ-HZYVHMACSA-N

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 albidoflavus	LOTUS Database	35616633
Streptomyces avermitilis	LOTUS Database	35616633
Streptomyces bikiniensis	LOTUS Database	35616633
Streptomyces coelicolor	LOTUS Database	35616633
Streptomyces galbus	LOTUS Database	35616633
Streptomyces glaucescens	LOTUS Database	35616633
Streptomyces griseus	NPAtlas	18875100
Streptomyces humidus	LOTUS Database	35616633
Streptomyces hygroscopicus	LOTUS Database	35616633
Streptomyces sioyaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylacetonitriles

Direct Parent

Diphenylacetonitriles

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-7.1	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	10.24	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	336.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.89 m³·mol⁻¹	ChemAxon
Polarizability	55.74 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

NPA024652

HMDB ID

HMDB0015214

DrugBank ID

DB01082

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18508

KEGG Compound ID

C00413

BioCyc ID

STREPTOMYCIN

BiGG ID

Not Available

Wikipedia Link

Streptomycin

METLIN ID

Not Available

PubChem Compound

19649

PDB ID

SRY

ChEBI ID

17076

Good Scents ID

Not Available

References

General References

KUEHL FA Jr, PECK RL, et al.: Streptomyces antibiotics; structure of streptomycin. J Am Chem Soc. 1948 Jul;70(7):2325-30. doi: 10.1021/ja01187a006. [PubMed:18875100 ]
Thompson S, Omphroy L, Oetting T: Parinaud's oculoglandular syndrome attributable to an encounter with a wild rabbit. Am J Ophthalmol. 2001 Feb;131(2):283-4. doi: 10.1016/s0002-9394(00)00954-5. [PubMed:11228320 ]
Higa M, Saitoh H, Yamane N, Nakasone I, Miyagi C: [Interpretive compatibility of antimycobacterial susceptibility for Mycobacterium tuberculosis determined by proportion test method on egg-based Ogawa media and broth microdilution test, BrothMIC MTB]. Kekkaku. 2002 Feb;77(2):61-6. [PubMed:11905029 ]
Ruiz P, Rodriguez-Cano F, Zerolo FJ, Casal M: Investigation of the in vitro activity of streptomycin against Mycobacterium tuberculosis. Microb Drug Resist. 2002 Summer;8(2):147-9. doi: 10.1089/107662902760190707. [PubMed:12118520 ]
VICHER EE, SOSKA JW, JACKSON GG: Microbiologic flora of chronic cutaneous ulcers; in vitro sensitivity of microbiologic flora to three antibiotics, penicillin, streptomycin, and bacitracin. AMA Arch Surg. 1953 Mar;66(3):283-91. [PubMed:13030054 ]

Showing NP-Card for Streptomycin (NP0008060)

MOL for NP0008060 (Streptomycin)

3D MOL for NP0008060 (Streptomycin)

3D SDF for NP0008060 (Streptomycin)

3D-SDF for NP0008060 (Streptomycin)

PDB for NP0008060 (Streptomycin)

3D PDB for NP0008060 (Streptomycin)

SMILES for NP0008060 (Streptomycin)

INCHI for NP0008060 (Streptomycin)

Structure for NP0008060 (Streptomycin)

3D Structure for NP0008060 (Streptomycin)