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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:59:34 UTC

Update Date

2021-09-14 15:44:48 UTC

HMDB ID

HMDB0060612

Secondary Accession Numbers

HMDB60612

Metabolite Identification

Common Name

N-di-Demethyl roxithromycin

Description

N-di-Demethyl roxithromycin is a metabolite of roxithromycin. Roxithromycin is a semi-synthetic macrolide antibiotic. It is used to treat respiratory tract, urinary and soft tissue infections. Roxithromycin is derived from erythromycin, containing the same 14-membered lactone ring. However, an N-oxime side chain is attached to the lactone ring. It is also currently undergoing clinical trials for the treatment of male-pattern hair loss. (Wikipedia)

Structure

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

  Mrv0541 06151310592D          

 56 58  0  0  1  0            999 V2000
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0500    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    3.8060    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    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2534    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  1  0  0  0
M  END

HMDB0060612
     RDKit          3D
N-di-Demethyl roxithromycin
130132  0  0  0  0  0  0  0  0999 V2000
   -0.7661   -5.7473   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -4.2852   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -3.5249   -1.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3019   -2.1399   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.0638   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.2947   -2.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -0.6160   -2.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6450    0.1415   -3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.0241   -1.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2707   -0.7981    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.2956    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -0.9529    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -1.8287    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342   -1.7720    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693   -1.4238    2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   -0.1419    2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -3.2288    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -3.2925    3.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -3.4299    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -4.8873    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -2.6885    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    1.4074   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.8841    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    2.0123   -0.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7438    3.4069   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    4.1971   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    5.1837   -1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    5.8703   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    5.0002   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    6.6418   -2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    5.7285   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    6.4967   -3.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    4.9449   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    5.8524   -0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    1.7049    0.2526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9855    2.8971    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    1.5929   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.5291    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.2239    1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9079   -0.2012    3.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -0.8709    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -0.6774    0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.4851    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    0.9177    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    0.1228    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367    0.6131    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    1.9400    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    2.0719    0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025    1.8500   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -2.2743    0.8400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8631   -3.1640    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.7800   -0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9303   -3.1380   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -3.9244   -1.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8855   -5.1731   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -4.2037   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -6.0755   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -6.2937   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -6.1054   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -3.8711   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -3.9951    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -3.7889   -2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.5968   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.5306   -4.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    0.7964   -3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    0.6847   -3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    0.0655   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -0.8750   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -1.1702    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    0.0723    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859   -0.7300    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -2.5303   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2729   -1.9708    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    0.0331    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132    0.6580    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3893   -0.0525    3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546   -3.9927    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -2.3164    4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -3.4886    3.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -4.0404    4.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -3.2400    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759   -5.3370    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -5.0271   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -5.4640    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    2.0171   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    1.8535    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    2.9898    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.3320    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.0594   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    3.6699   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    6.6277   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    4.1822   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    5.6104   -3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    4.6092   -4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    7.0547   -3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    7.4861   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    5.0563   -3.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    6.1828   -2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    7.5164   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    4.2875   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    5.3392   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    3.5999    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    2.5554    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    3.4993    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    2.4502   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0963    0.8654    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 06151310592D          

 56 58  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  5  7  1  0  0  0  0
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  3 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060612

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H74N2O14/c1-14-29-40(11,47)34(44)23(4)31(42-51-20-50-16-15-48-12)21(2)18-38(9,46)35(56-37-32(43)28(41)17-22(3)52-37)24(5)33(25(6)36(45)54-29)55-30-19-39(10,49-13)26(7)27(8)53-30/h21-30,32-35,37,43-44,46-47H,14-20,41H2,1-13H3/b42-31+/t21-,22?,23+,24?,25-,26?,27?,28?,29-,30?,32?,33+,34-,35-,37?,38-,39?,40-/m1/s1

> <INCHI_KEY>
JPDVTYPPMALQJO-UZQDAVMLSA-N

> <FORMULA>
C40H74N2O14

> <MOLECULAR_WEIGHT>
807.0206

> <EXACT_MASS>
806.514005086

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
89.03083634594789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4-amino-3-hydroxy-6-methyloxan-2-yl)oxy]-14-ethyl-7,12,13-trihydroxy-4-[(4-methoxy-4,5,6-trimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.3539691909999982

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.156819036237415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586447138961994

> <JCHEM_PKA_STRONGEST_BASIC>
9.645362588359369

> <JCHEM_POLAR_SURFACE_AREA>
219.43999999999997

> <JCHEM_REFRACTIVITY>
204.48760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4-amino-3-hydroxy-6-methyloxan-2-yl)oxy]-14-ethyl-7,12,13-trihydroxy-4-[(4-methoxy-4,5,6-trimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060612
     RDKit          3D
N-di-Demethyl roxithromycin
130132  0  0  0  0  0  0  0  0999 V2000
   -0.7661   -5.7473   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -4.2852   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3019   -2.1399   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.0638   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.2947   -2.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -0.6160   -2.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6450    0.1415   -3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.0241   -1.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3793   -1.8287    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.960   3.717   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.518   5.123   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.528   6.837   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.044   7.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.850  -2.577   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.324  -3.490   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.206   0.054   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.483   1.306   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   17                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   11                                                       
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33                                                            
CONECT   35   24   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    3   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0060612
HETATM    1  C1  UNL     1      -0.766  -5.747  -1.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.718  -4.285  -0.832  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.387  -3.525  -1.528  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.302  -2.140  -1.267  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.027  -1.064  -2.003  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.804  -0.295  -2.638  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.431  -0.616  -2.179  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.645   0.142  -3.474  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.096   0.024  -1.017  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.271  -0.798   0.058  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.487  -1.296   0.358  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.135  -0.953   1.649  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.379  -1.829   1.787  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.234  -1.772   0.538  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.169  -1.424   2.846  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.646  -0.142   2.775  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.908  -3.229   2.085  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.537  -3.293   3.553  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.613  -3.430   1.298  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.577  -4.887   0.895  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.625  -2.689   0.134  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.767   1.407  -0.677  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.594   1.884   0.525  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.449   2.012  -0.631  1.00  0.00           C  
HETATM   25  O6  UNL     1      -0.744   3.407  -0.418  1.00  0.00           O  
HETATM   26  C20 UNL     1      -0.468   4.197  -1.488  1.00  0.00           C  
HETATM   27  O7  UNL     1       0.470   5.184  -1.141  1.00  0.00           O  
HETATM   28  C21 UNL     1       0.858   5.870  -2.288  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.472   5.000  -3.333  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.293   6.642  -2.896  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.455   5.728  -3.153  1.00  0.00           C  
HETATM   32  N1  UNL     1      -2.657   6.497  -3.425  1.00  0.00           N  
HETATM   33  C25 UNL     1      -1.718   4.945  -1.878  1.00  0.00           C  
HETATM   34  O8  UNL     1      -1.996   5.852  -0.848  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.649   1.705   0.253  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.985   2.897   1.181  1.00  0.00           C  
HETATM   37  O9  UNL     1       1.867   1.593  -0.479  1.00  0.00           O  
HETATM   38  C28 UNL     1       0.637   0.529   1.163  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.044   0.224   1.640  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.908  -0.201   3.111  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.725  -0.871   0.963  1.00  0.00           C  
HETATM   42  N2  UNL     1       3.884  -0.677   0.431  1.00  0.00           N  
HETATM   43  O10 UNL     1       4.565   0.485   0.434  1.00  0.00           O  
HETATM   44  C32 UNL     1       5.564   0.918   1.295  1.00  0.00           C  
HETATM   45  O11 UNL     1       6.701   0.123   1.322  1.00  0.00           O  
HETATM   46  C33 UNL     1       7.637   0.613   2.183  1.00  0.00           C  
HETATM   47  C34 UNL     1       8.230   1.940   1.894  1.00  0.00           C  
HETATM   48  O12 UNL     1       8.919   2.072   0.732  1.00  0.00           O  
HETATM   49  C35 UNL     1       8.202   1.850  -0.400  1.00  0.00           C  
HETATM   50  C36 UNL     1       2.181  -2.274   0.840  1.00  0.00           C  
HETATM   51  C37 UNL     1       2.863  -3.164   1.885  1.00  0.00           C  
HETATM   52  C38 UNL     1       2.565  -2.780  -0.494  1.00  0.00           C  
HETATM   53  O13 UNL     1       3.930  -3.138  -0.437  1.00  0.00           O  
HETATM   54  C39 UNL     1       1.769  -3.924  -1.070  1.00  0.00           C  
HETATM   55  C40 UNL     1       1.885  -5.173  -0.281  1.00  0.00           C  
HETATM   56  O14 UNL     1       2.459  -4.204  -2.298  1.00  0.00           O  
HETATM   57  H1  UNL     1      -0.292  -6.076  -2.008  1.00  0.00           H  
HETATM   58  H2  UNL     1      -0.467  -6.294  -0.160  1.00  0.00           H  
HETATM   59  H3  UNL     1      -1.852  -6.105  -1.213  1.00  0.00           H  
HETATM   60  H4  UNL     1      -1.662  -3.871  -1.315  1.00  0.00           H  
HETATM   61  H5  UNL     1      -0.829  -3.995   0.230  1.00  0.00           H  
HETATM   62  H6  UNL     1       0.213  -3.789  -2.614  1.00  0.00           H  
HETATM   63  H7  UNL     1      -1.976  -1.597  -2.356  1.00  0.00           H  
HETATM   64  H8  UNL     1      -1.782  -0.531  -4.349  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.518   0.796  -3.445  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.692   0.685  -3.670  1.00  0.00           H  
HETATM   67  H11 UNL     1      -3.198   0.066  -1.394  1.00  0.00           H  
HETATM   68  H12 UNL     1      -4.189  -0.875  -0.432  1.00  0.00           H  
HETATM   69  H13 UNL     1      -3.538  -1.170   2.550  1.00  0.00           H  
HETATM   70  H14 UNL     1      -4.544   0.072   1.616  1.00  0.00           H  
HETATM   71  H15 UNL     1      -6.186  -0.730   0.161  1.00  0.00           H  
HETATM   72  H16 UNL     1      -5.930  -2.530  -0.211  1.00  0.00           H  
HETATM   73  H17 UNL     1      -7.273  -1.971   0.828  1.00  0.00           H  
HETATM   74  H18 UNL     1      -7.272   0.033   1.871  1.00  0.00           H  
HETATM   75  H19 UNL     1      -5.913   0.658   2.982  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.389  -0.052   3.626  1.00  0.00           H  
HETATM   77  H21 UNL     1      -5.655  -3.993   1.826  1.00  0.00           H  
HETATM   78  H22 UNL     1      -4.759  -2.316   4.074  1.00  0.00           H  
HETATM   79  H23 UNL     1      -3.466  -3.489   3.718  1.00  0.00           H  
HETATM   80  H24 UNL     1      -5.183  -4.040   4.091  1.00  0.00           H  
HETATM   81  H25 UNL     1      -2.737  -3.240   1.938  1.00  0.00           H  
HETATM   82  H26 UNL     1      -2.576  -5.337   1.154  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.740  -5.027  -0.204  1.00  0.00           H  
HETATM   84  H28 UNL     1      -4.344  -5.464   1.444  1.00  0.00           H  
HETATM   85  H29 UNL     1      -2.279   2.017  -1.515  1.00  0.00           H  
HETATM   86  H30 UNL     1      -3.678   1.853   0.303  1.00  0.00           H  
HETATM   87  H31 UNL     1      -2.370   2.990   0.632  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.411   1.332   1.434  1.00  0.00           H  
HETATM   89  H33 UNL     1      -0.059   2.059  -1.698  1.00  0.00           H  
HETATM   90  H34 UNL     1      -0.088   3.670  -2.381  1.00  0.00           H  
HETATM   91  H35 UNL     1       1.619   6.628  -1.964  1.00  0.00           H  
HETATM   92  H36 UNL     1       2.096   4.182  -2.911  1.00  0.00           H  
HETATM   93  H37 UNL     1       2.180   5.610  -3.960  1.00  0.00           H  
HETATM   94  H38 UNL     1       0.718   4.609  -4.040  1.00  0.00           H  
HETATM   95  H39 UNL     1       0.063   7.055  -3.858  1.00  0.00           H  
HETATM   96  H40 UNL     1      -0.589   7.486  -2.239  1.00  0.00           H  
HETATM   97  H41 UNL     1      -1.266   5.056  -3.987  1.00  0.00           H  
HETATM   98  H42 UNL     1      -3.473   6.183  -2.877  1.00  0.00           H  
HETATM   99  H43 UNL     1      -2.523   7.516  -3.230  1.00  0.00           H  
HETATM  100  H44 UNL     1      -2.571   4.287  -2.081  1.00  0.00           H  
HETATM  101  H45 UNL     1      -2.375   5.339  -0.079  1.00  0.00           H  
HETATM  102  H46 UNL     1       1.690   3.600   0.726  1.00  0.00           H  
HETATM  103  H47 UNL     1       1.288   2.555   2.189  1.00  0.00           H  
HETATM  104  H48 UNL     1       0.045   3.499   1.355  1.00  0.00           H  
HETATM  105  H49 UNL     1       1.944   2.450  -0.970  1.00  0.00           H  
HETATM  106  H50 UNL     1       0.274  -0.411   0.786  1.00  0.00           H  
HETATM  107  H51 UNL     1       0.096   0.865   2.100  1.00  0.00           H  
HETATM  108  H52 UNL     1       2.675   1.131   1.678  1.00  0.00           H  
HETATM  109  H53 UNL     1       1.273   0.568   3.635  1.00  0.00           H  
HETATM  110  H54 UNL     1       2.879  -0.298   3.603  1.00  0.00           H  
HETATM  111  H55 UNL     1       1.347  -1.150   3.214  1.00  0.00           H  
HETATM  112  H56 UNL     1       5.117   0.822   2.341  1.00  0.00           H  
HETATM  113  H57 UNL     1       5.758   1.990   1.116  1.00  0.00           H  
HETATM  114  H58 UNL     1       7.142   0.704   3.202  1.00  0.00           H  
HETATM  115  H59 UNL     1       8.461  -0.137   2.283  1.00  0.00           H  
HETATM  116  H60 UNL     1       7.462   2.764   1.905  1.00  0.00           H  
HETATM  117  H61 UNL     1       8.923   2.268   2.742  1.00  0.00           H  
HETATM  118  H62 UNL     1       8.847   2.015  -1.330  1.00  0.00           H  
HETATM  119  H63 UNL     1       7.324   2.474  -0.577  1.00  0.00           H  
HETATM  120  H64 UNL     1       7.884   0.768  -0.432  1.00  0.00           H  
HETATM  121  H65 UNL     1       1.124  -2.260   1.083  1.00  0.00           H  
HETATM  122  H66 UNL     1       3.267  -2.455   2.675  1.00  0.00           H  
HETATM  123  H67 UNL     1       3.777  -3.652   1.496  1.00  0.00           H  
HETATM  124  H68 UNL     1       2.181  -3.811   2.425  1.00  0.00           H  
HETATM  125  H69 UNL     1       2.508  -1.957  -1.222  1.00  0.00           H  
HETATM  126  H70 UNL     1       4.405  -2.860  -1.252  1.00  0.00           H  
HETATM  127  H71 UNL     1       3.003  -5.253  -0.029  1.00  0.00           H  
HETATM  128  H72 UNL     1       1.755  -6.062  -0.935  1.00  0.00           H  
HETATM  129  H73 UNL     1       1.403  -5.210   0.689  1.00  0.00           H  
HETATM  130  H74 UNL     1       1.847  -4.575  -2.964  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   54   62
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   63
CONECT    8   64   65   66
CONECT    9   10   22   67
CONECT   10   11
CONECT   11   12   21   68
CONECT   12   13   69   70
CONECT   13   14   15   17
CONECT   14   71   72   73
CONECT   15   16
CONECT   16   74   75   76
CONECT   17   18   19   77
CONECT   18   78   79   80
CONECT   19   20   21   81
CONECT   20   82   83   84
CONECT   22   23   24   85
CONECT   23   86   87   88
CONECT   24   25   35   89
CONECT   25   26
CONECT   26   27   33   90
CONECT   27   28
CONECT   28   29   30   91
CONECT   29   92   93   94
CONECT   30   31   95   96
CONECT   31   32   33   97
CONECT   32   98   99
CONECT   33   34  100
CONECT   34  101
CONECT   35   36   37   38
CONECT   36  102  103  104
CONECT   37  105
CONECT   38   39  106  107
CONECT   39   40   41  108
CONECT   40  109  110  111
CONECT   41   42   42   50
CONECT   42   43
CONECT   43   44
CONECT   44   45  112  113
CONECT   45   46
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49
CONECT   49  118  119  120
CONECT   50   51   52  121
CONECT   51  122  123  124
CONECT   52   53   54  125
CONECT   53  126
CONECT   54   55   56
CONECT   55  127  128  129
CONECT   56  130
END

HMDB0060612
     RDKit          3D
N-di-Demethyl roxithromycin
130132  0  0  0  0  0  0  0  0999 V2000
   -0.7661   -5.7473   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -4.2852   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -3.5249   -1.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3019   -2.1399   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.0638   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.2947   -2.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -0.6160   -2.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6450    0.1415   -3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.0241   -1.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2707   -0.7981    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.2956    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -0.9529    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -1.8287    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342   -1.7720    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693   -1.4238    2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   -0.1419    2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -3.2288    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -3.2925    3.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -3.4299    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -4.8873    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -2.6885    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    1.4074   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.8841    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    2.0123   -0.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7438    3.4069   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    4.1971   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    5.1837   -1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    5.8703   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    5.0002   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    6.6418   -2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    5.7285   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    6.4967   -3.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    4.9449   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    5.8524   -0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    1.7049    0.2526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9855    2.8971    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    1.5929   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.5291    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.2239    1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9079   -0.2012    3.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -0.8709    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -0.6774    0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.4851    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    0.9177    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    0.1228    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367    0.6131    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    1.9400    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    2.0719    0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025    1.8500   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -2.2743    0.8400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8631   -3.1640    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.7800   -0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9303   -3.1380   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -3.9244   -1.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8855   -5.1731   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -4.2037   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -6.0755   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8519   -6.1054   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -3.8711   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3238    2.4741   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    0.7677   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772   -3.6517    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -3.8114    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -1.9570   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -2.8597   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -5.2526   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -6.0618   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -5.2105    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -4.5749   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₇₄N₂O₁₄

Average Molecular Weight

807.0206

Monoisotopic Molecular Weight

806.514005086

IUPAC Name

(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4-amino-3-hydroxy-6-methyloxan-2-yl)oxy]-14-ethyl-7,12,13-trihydroxy-4-[(4-methoxy-4,5,6-trimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

InChI Identifier

InChI=1S/C40H74N2O14/c1-14-29-40(11,47)34(44)23(4)31(42-51-20-50-16-15-48-12)21(2)18-38(9,46)35(56-37-32(43)28(41)17-22(3)52-37)24(5)33(25(6)36(45)54-29)55-30-19-39(10,49-13)26(7)27(8)53-30/h21-30,32-35,37,43-44,46-47H,14-20,41H2,1-13H3/b42-31+/t21-,22?,23+,24?,25-,26?,27?,28?,29-,30?,32?,33+,34-,35-,37?,38-,39?,40-/m1/s1

InChI Key

JPDVTYPPMALQJO-UZQDAVMLSA-N

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
Oxane
Tertiary alcohol
1,2-aminoalcohol
Lactone
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Oxime ether
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkyl ether
Oxacycle
Acetal
Ether
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060612)

Organ

Kidney (HMDB: HMDB0060612)
Liver (HMDB: HMDB0060612)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060612)

Cellular substructure

Cytoplasm (HMDB: HMDB0060612)
Membrane (HMDB: HMDB0060612)

Source

Endogenous

Endogenous (HMDB: HMDB0060612)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.35	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.44 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	204.49 m³·mol⁻¹	ChemAxon
Polarizability	89.03 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	290.63	30932474
DeepCCS	[M-H]-	288.734	30932474
DeepCCS	[M-2H]-	322.366	30932474
DeepCCS	[M+Na]+	296.408	30932474
AllCCS	[M+H]+	274.6	32859911
AllCCS	[M+H-H2O]+	274.3	32859911
AllCCS	[M+NH4]+	274.8	32859911
AllCCS	[M+Na]+	274.9	32859911
AllCCS	[M-H]-	267.6	32859911
AllCCS	[M+Na-2H]-	274.1	32859911
AllCCS	[M+HCOO]-	281.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-di-Demethyl roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	4021.6	Standard polar	33892256
N-di-Demethyl roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	4867.9	Standard non polar	33892256
N-di-Demethyl roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	4567.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-di-Demethyl roxithromycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-di-Demethyl roxithromycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-di-Demethyl roxithromycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-di-Demethyl roxithromycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-di-Demethyl roxithromycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 10V, Positive-QTOF	splash10-0570-8100029310-7713cf1ffdee4bcf89d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 20V, Positive-QTOF	splash10-05fr-8200095000-1f22da4f22be005b3682	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 40V, Positive-QTOF	splash10-00di-9000041000-2f7f04593794f7bab66b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 10V, Negative-QTOF	splash10-056r-4500017930-b8a462861a804b204c0a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 20V, Negative-QTOF	splash10-00b9-3200089300-2fce9f5689ae289da83e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 40V, Negative-QTOF	splash10-002b-4800097000-e367958b3ce632e0ef1d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 10V, Positive-QTOF	splash10-0a4i-1000001490-8a3970a2438a06d2339f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 20V, Positive-QTOF	splash10-0a7i-4900014220-cb931c1d6833feb53ba3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 40V, Positive-QTOF	splash10-03di-4900000000-a011cf4e504cc2e30689	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 10V, Negative-QTOF	splash10-0a4i-1000000390-0369b62464a2ef6937d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 20V, Negative-QTOF	splash10-052f-2900001220-15fe76d5d860aa1a393d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-di-Demethyl roxithromycin 40V, Negative-QTOF	splash10-0006-9500000110-d5324517a34c791cb531	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

131769919

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-di-Demethyl roxithromycin (HMDB0060612)

MOL for HMDB0060612 (N-di-Demethyl roxithromycin)

3D MOL for HMDB0060612 (N-di-Demethyl roxithromycin)

3D SDF for HMDB0060612 (N-di-Demethyl roxithromycin)

3D-SDF for HMDB0060612 (N-di-Demethyl roxithromycin)

PDB for HMDB0060612 (N-di-Demethyl roxithromycin)

3D PDB for HMDB0060612 (N-di-Demethyl roxithromycin)

SMILES for HMDB0060612 (N-di-Demethyl roxithromycin)

INCHI for HMDB0060612 (N-di-Demethyl roxithromycin)

Structure for HMDB0060612 (N-di-Demethyl roxithromycin)

3D Structure for HMDB0060612 (N-di-Demethyl roxithromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra