NP-MRD: Showing NP-Card for 3-O-Acetyltylosin (NP0062101)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 06:46:15 UTC

Updated at

2022-04-28 06:46:15 UTC

NP-MRD ID

NP0062101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-Acetyltylosin

Description

(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-({[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 3-O-Acetyltylosin is found in Streptomyces thermotolerans ATCC 11416. Based on a literature review very few articles have been published on (4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-({[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208462D          

 67 70  0  0  1  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 18  1  0  0  0  0
 14 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  6  0  0  0
 12 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 39 43  1  6  0  0  0
 38 44  1  1  0  0  0
 38 45  1  6  0  0  0
 27 46  1  1  0  0  0
 11 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  9 50  1  6  0  0  0
  4 51  1  0  0  0  0
  2 52  1  6  0  0  0
 52 53  1  0  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  1  0  0  0  0
 58 62  1  6  0  0  0
 62 63  1  0  0  0  0
 57 64  1  1  0  0  0
 56 65  1  6  0  0  0
  1 66  1  1  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

146149  0  0  0  0  0  0  0  0999 V2000
    3.8099   -2.4158   -3.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -1.5110   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.8562   -1.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6320   -0.1314   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -0.1636   -3.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    0.7077   -4.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.0725   -3.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -1.4306   -2.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4152   -2.7449   -2.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -3.8443   -2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -5.2158   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -3.5271   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -0.4148   -2.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3097   -0.4581   -2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.0656   -0.7926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9489   -1.1384   -0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.9277    0.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0618   -1.8660   -0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053   -1.6462   -0.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8859   -0.9913   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -0.6789    0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1538   -0.8591    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254    0.2621    0.4703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7636    0.7427    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    1.8875    1.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4621    2.4153    2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7033    2.9135    0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3904    1.4918   -0.1507 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5736    2.6030   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8598    0.3170   -0.8729 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7100   -0.9513   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807   -0.0264   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -1.1437    1.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3731   -0.4168    3.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    0.9883    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758   -1.0413    4.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -1.0669    1.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8646   -2.2348    1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    0.3953    0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4964    1.6434   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    2.8345   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    2.8936   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.5468    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -0.3197    2.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7833   -1.5994    2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.8286    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    1.8786    2.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    1.2951    2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.8102    2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -0.4429    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -1.5683    2.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.7806    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478    0.0056   -0.5482 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4224    0.5504   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    1.3230   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    0.7033    0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4002    1.1126    1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    2.4413    1.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6949    3.3685    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739    2.7401    0.8754 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1719    2.5212    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2116    2.0361   -0.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6375    2.8511   -1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    3.3140   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    0.6435   -0.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4087   -0.1500    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0204   -1.1977   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -3.1279   -3.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317   -1.8485   -4.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -3.0582   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -2.1730   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -0.7740   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -1.6690   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.5031   -4.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -1.9479   -4.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.4175   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -5.8505   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -5.1380   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -5.7045   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.5490   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.2473   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.0635   -4.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.4517   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.7599   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    0.0898   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0121   -2.5797   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293   -1.4854   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392    0.0997   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955   -1.1025   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956    0.3213    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1952    1.0719    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0873    1.1459    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4815    0.0041    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8514    3.4149    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2495    1.6903    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8550    2.5477    3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8800    3.2529   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4232    1.2302    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3104    2.3291   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0069    0.5300   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7522   -0.8043   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5442   -1.4013    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681   -1.6830   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -2.2005    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    1.3773    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636    1.4755    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    1.2887    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107   -1.0085    4.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -2.0722    4.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.4073    4.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231   -0.2219    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -2.9296    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    0.9116    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    1.8877    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.5511   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    3.7503   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -1.4346    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -1.0447    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.2848    3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.4662    3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -2.1340    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -2.3141    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.3552    3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    1.4296    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -2.2182    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663   -1.1610    3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -2.2326    3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -1.8597    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.8501   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -0.3833   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    1.0887   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308   -0.3930    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    2.6873    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    4.2972    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    2.8856    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    3.7083   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164    3.8493    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0439    1.6569    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3126    1.9996   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542    2.4566   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3563    3.9167   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0972    3.9368   -3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798    0.3460   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6877   -0.8870   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -1.8897   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6273   -1.7364    0.4493 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 21 33  1  0
 33 37  1  0
 37 38  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 15 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 39 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 62 65  1  0
 65 66  1  0
 66 67  1  0
 53  3  1  0
 65 56  1  0
 37 17  1  0
 32 23  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  1
  7 74  1  0
  7 75  1  0
  8 76  1  1
 11 77  1  0
 11 78  1  0
 11 79  1  0
 13 80  1  6
 14 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  6
 17 85  1  6
 19 86  1  1
 20 87  1  0
 20 88  1  0
 20 89  1  0
 21 90  1  6
 23 91  1  6
 24 92  1  0
 24 93  1  0
 26 94  1  0
 26 95  1  0
 26 96  1  0
 27 97  1  0
 28 98  1  1
 29 99  1  0
 30100  1  6
 31101  1  0
 31102  1  0
 31103  1  0
 33104  1  1
 37111  1  1
 38112  1  0
 35105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 36110  1  0
 39113  1  1
 40114  1  0
 40115  1  0
 41116  1  0
 43117  1  0
 43118  1  0
 44119  1  1
 45120  1  0
 45121  1  0
 45122  1  0
 48123  1  0
 49124  1  0
 51125  1  0
 51126  1  0
 51127  1  0
 52128  1  0
 53129  1  1
 54130  1  0
 54131  1  0
 56132  1  1
 58133  1  1
 59134  1  0
 59135  1  0
 59136  1  0
 60137  1  6
 61138  1  0
 62139  1  6
 64140  1  0
 64141  1  0
 64142  1  0
 65143  1  6
 67144  1  0
 67145  1  0
 67146  1  0
M  END


  Mrv1652304282208462D          

 67 70  0  0  1  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 18  1  0  0  0  0
 14 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  6  0  0  0
 12 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 39 43  1  6  0  0  0
 38 44  1  1  0  0  0
 38 45  1  6  0  0  0
 27 46  1  1  0  0  0
 11 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  9 50  1  6  0  0  0
  4 51  1  0  0  0  0
  2 52  1  6  0  0  0
 52 53  1  0  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  1  0  0  0  0
 58 62  1  6  0  0  0
 62 63  1  0  0  0  0
 57 64  1  1  0  0  0
 56 65  1  6  0  0  0
  1 66  1  1  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1OC(=O)C[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@H](CC=O)C[C@@H](C)C(=O)\C=C/C(/C)=C/[C@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C48H79NO18/c1-14-34-32(23-60-47-44(59-13)43(58-12)39(54)27(5)62-47)19-24(2)15-16-33(52)25(3)20-31(17-18-50)41(26(4)35(64-30(8)51)21-36(53)65-34)67-46-40(55)38(49(10)11)42(28(6)63-46)66-37-22-48(9,57)45(56)29(7)61-37/h15-16,18-19,25-29,31-32,34-35,37-47,54-57H,14,17,20-23H2,1-13H3/b16-15-,24-19+/t25-,26-,27-,28-,29+,31-,32+,34+,35+,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47-,48-/m1/s1

> <INCHI_KEY>
SXJMWODQOMKONK-ZDVHDOACSA-N

> <FORMULA>
C48H79NO18

> <MOLECULAR_WEIGHT>
958.149

> <EXACT_MASS>
957.529714708

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
100.2390931948229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-({[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.7570327143333344

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.959683137365449

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.452612875666468

> <JCHEM_PKA_STRONGEST_BASIC>
7.195317511912295

> <JCHEM_POLAR_SURFACE_AREA>
244.73999999999995

> <JCHEM_REFRACTIVITY>
241.35860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-({[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.186  -1.774   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.463  -3.026   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2   18   66                                                  
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   50                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   47                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    1                                                       
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   13                                                            
CONECT   24   12   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   46                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   28   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44   45                                             
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   38                                                            
CONECT   46   27                                                            
CONECT   47   11   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    9                                                            
CONECT   51    4                                                            
CONECT   52    2   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   54   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   58   63                                                       
CONECT   63   62                                                            
CONECT   64   57                                                            
CONECT   65   56                                                            
CONECT   66    1   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

View in JSmol

Synonyms

Value	Source
(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-({[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetic acid	Generator

Chemical Formula

C₄₈H₇₉NO₁₈

Average Mass

958.1490 Da

Monoisotopic Mass

957.52971 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1OC(=O)C[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@H](CC=O)C[C@@H](C)C(=O)\C=C/C(/C)=C/[C@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC

InChI Identifier

InChI=1S/C48H79NO18/c1-14-34-32(23-60-47-44(59-13)43(58-12)39(54)27(5)62-47)19-24(2)15-16-33(52)25(3)20-31(17-18-50)41(26(4)35(64-30(8)51)21-36(53)65-34)67-46-40(55)38(49(10)11)42(28(6)63-46)66-37-22-48(9,57)45(56)29(7)61-37/h15-16,18-19,25-29,31-32,34-35,37-47,54-57H,14,17,20-23H2,1-13H3/b16-15-,24-19+/t25-,26-,27-,28-,29+,31-,32+,34+,35+,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47-,48-/m1/s1

InChI Key

SXJMWODQOMKONK-ZDVHDOACSA-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 thermotolerans ATCC 11416	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Alpha-hydrogen aldehyde
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.06	ALOGPS
logP	2.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	244.74 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	241.36 m³·mol⁻¹	ChemAxon
Polarizability	100.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162973788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-O-Acetyltylosin (NP0062101)

MOL for NP0062101 (3-O-Acetyltylosin)

3D MOL for NP0062101 (3-O-Acetyltylosin)

3D SDF for NP0062101 (3-O-Acetyltylosin)

3D-SDF for NP0062101 (3-O-Acetyltylosin)

PDB for NP0062101 (3-O-Acetyltylosin)

3D PDB for NP0062101 (3-O-Acetyltylosin)

SMILES for NP0062101 (3-O-Acetyltylosin)

INCHI for NP0062101 (3-O-Acetyltylosin)

Structure for NP0062101 (3-O-Acetyltylosin)

3D Structure for NP0062101 (3-O-Acetyltylosin)