NP-MRD: Showing NP-Card for 15-Deoxy-15-oxolankamycin (NP0062063)

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Record Information

Version

2.0

Created at

2022-04-28 06:44:27 UTC

Updated at

2022-04-28 06:44:27 UTC

NP-MRD ID

NP0062063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-Deoxy-15-oxolankamycin

Description

(2R,3R,4R,6R)-6-{[(3S,4R,5R,6S,7R,9R,11S,12S,13S,14S)-12-(acetyloxy)-9-hydroxy-6-{[(2R,3R,4S,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 15-Deoxy-15-oxolankamycin is found in Streptomyces erythreus mutant. Based on a literature review very few articles have been published on (2R,3R,4R,6R)-6-{[(3S,4R,5R,6S,7R,9R,11S,12S,13S,14S)-12-(acetyloxy)-9-hydroxy-6-{[(2R,3R,4S,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208442D          

 58 60  0  0  1  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  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   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -1.7466    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
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5362   -6.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   -8.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3941   -5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 16  1  0  0  0  0
 13 17  1  1  0  0  0
 12 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 21 30  1  6  0  0  0
 30 31  1  0  0  0  0
 21 32  1  1  0  0  0
 11 33  1  1  0  0  0
 10 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  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
 35 40  1  0  0  0  0
 40 41  1  6  0  0  0
 39 42  1  1  0  0  0
 42 43  1  0  0  0  0
 37 44  1  6  0  0  0
  9 45  1  6  0  0  0
  7 46  1  1  0  0  0
  7 47  1  6  0  0  0
  4 48  1  6  0  0  0
  3 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  2 53  1  1  0  0  0
  1 54  1  1  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    1.0962    7.7669   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    6.7520   -1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    5.5018   -1.7558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8797    4.8547   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    3.7147   -3.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3800    4.3705   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    3.1892   -2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    3.1214   -1.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0562    2.3348   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    1.2965   -0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2302    1.7569    1.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3655    1.1653    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    2.2844    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    1.4842    0.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9345    1.9784   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    0.1964    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    1.6193    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338    2.6293    2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    0.7001    1.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3244    1.3986    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.7326    1.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9128   -1.5593    1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -2.3918    3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137   -3.2381    3.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.4089    3.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -1.2702   -0.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0647   -1.5673   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -2.4444   -0.0638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3922   -3.7983   -0.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2060   -4.7956   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -4.1811   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -4.1957   -2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524   -4.5181   -1.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -2.2157   -0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -2.3359   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.6630   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.1796    0.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2582   -3.5987    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -1.2280   -0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6517   -0.8836    0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.2051    0.5216 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9275   -0.0628    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -0.6831    0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3141   -1.6424   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    0.2227    0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    1.0200   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.5254    1.6031 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1715   -2.7747    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -3.2139    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034   -4.5362    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253   -2.4496    2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -1.8081    2.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9696   -0.7635    3.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -2.1428    1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    0.0443   -0.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9259    0.1882   -2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    4.5554   -0.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5377    4.8383   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    7.8700   -2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    7.5976   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    8.7151   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    5.5960   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    5.6036   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    4.3972   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    2.9567   -3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    4.7113   -4.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    5.3134   -4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    3.7195   -5.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    2.8107   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.3942    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    2.7805    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    1.3533    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    0.1557    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    1.7930    3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    3.3297    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    2.3032    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    3.0463   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    2.0114   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    1.4144   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.1088    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    0.6675    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549    2.2538    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2066    0.7480    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    1.8765    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -1.0094    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840   -3.7524    4.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375   -4.0041    3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200   -2.5649    4.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -0.5251   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163   -0.5877   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598   -2.1619   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038   -1.8668   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -2.4034    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -4.0406    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.8734    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -5.8081   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -4.5153   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163   -3.8785   -3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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 37 44  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0062063

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-25,27,30-36,38,40,46,49H,16-18H2,1-15H3/t19-,20+,21-,22-,23-,24+,25+,27-,30+,31+,32-,33+,34-,35+,36-,38-,40-,41-,42-/m1/s1

> <INCHI_KEY>
CUKCMFKBUKDACS-DIZRAKLMSA-N

> <FORMULA>
C42H70O16

> <MOLECULAR_WEIGHT>
831.006

> <EXACT_MASS>
830.466386174

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.43525797167538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6R)-6-{[(3S,4R,5R,6S,7R,9R,11S,12S,13S,14S)-12-(acetyloxy)-9-hydroxy-6-{[(2R,3R,4S,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.188352157333332

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.313395384118564

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.384782732429898

> <JCHEM_PKA_STRONGEST_BASIC>
-3.564118471181237

> <JCHEM_POLAR_SURFACE_AREA>
208.88

> <JCHEM_REFRACTIVITY>
205.7855000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,6R)-6-{[(3S,4R,5R,6S,7R,9R,11S,12S,13S,14S)-12-(acetyloxy)-9-hydroxy-6-{[(2R,3R,4S,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-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      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.725  -3.260   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.264  -3.207   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.279  -3.260   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.430  -7.994   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.201 -12.481   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.726 -15.990   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.280 -15.990   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.536 -10.619   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.670  -8.470   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2   16   54                                                  
CONECT    2    1    3   53                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   46   47                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    1                                                       
CONECT   17   13                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30   32                                             
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   21   31                                                       
CONECT   31   30                                                            
CONECT   32   21                                                            
CONECT   33   11                                                            
CONECT   34   10   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42                                                            
CONECT   44   37                                                            
CONECT   45    9                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    4                                                            
CONECT   49    3   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    2                                                            
CONECT   54    1   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,6R)-6-{[(3S,4R,5R,6S,7R,9R,11S,12S,13S,14S)-12-(acetyloxy)-9-hydroxy-6-{[(2R,3R,4S,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₇₀O₁₆

Average Mass

831.0060 Da

Monoisotopic Mass

830.46639 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](C)O[C@H](O[C@H]2[C@H](C)C[C@@](C)(O)C(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](OC(=O)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@@H](C)O3)[C@@H]2C)[C@H](C)C(C)=O)[C@@H]1O

InChI Identifier

InChI=1S/C42H70O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-25,27,30-36,38,40,46,49H,16-18H2,1-15H3/t19-,20+,21-,22-,23-,24+,25+,27-,30+,31+,32-,33+,34-,35+,36-,38-,40-,41-,42-/m1/s1

InChI Key

CUKCMFKBUKDACS-DIZRAKLMSA-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 erythreus mutant	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Oxane
Monosaccharide
Acyloin
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.26	ALOGPS
logP	4.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	208.88 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	205.79 m³·mol⁻¹	ChemAxon
Polarizability	89.44 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

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

163054560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15-Deoxy-15-oxolankamycin (NP0062063)

MOL for NP0062063 (15-Deoxy-15-oxolankamycin)

3D MOL for NP0062063 (15-Deoxy-15-oxolankamycin)

3D SDF for NP0062063 (15-Deoxy-15-oxolankamycin)

3D-SDF for NP0062063 (15-Deoxy-15-oxolankamycin)

PDB for NP0062063 (15-Deoxy-15-oxolankamycin)

3D PDB for NP0062063 (15-Deoxy-15-oxolankamycin)

SMILES for NP0062063 (15-Deoxy-15-oxolankamycin)

INCHI for NP0062063 (15-Deoxy-15-oxolankamycin)

Structure for NP0062063 (15-Deoxy-15-oxolankamycin)

3D Structure for NP0062063 (15-Deoxy-15-oxolankamycin)