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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:00 UTC

Update Date

2021-09-14 15:44:48 UTC

HMDB ID

HMDB0061020

Secondary Accession Numbers

HMDB61020

Metabolite Identification

Common Name

N-desmethylclarithromycin

Description

N-desmethylclarithromycin is a metabolite of clarithromycin. Clarithromycin is a macrolide antibiotic used to treat pharyngitis, tonsillitis, acute maxillary sinusitis, acute bacterial exacerbation of chronic bronchitis, pneumonia (especially atypical pneumonias associated with Chlamydia pneumoniae or TWAR), skin and skin structure infections. In addition, it is sometimes used to treat Legionellosis, Helicobacter pylori, and lyme disease. (Wikipedia)

Structure

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

  Mrv0541 07091309122D          

 51 53  0  0  0  0            999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
   -4.2868    2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7124    2.8377    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
   -1.0488   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    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
   -3.5724    3.7125    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
   -4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  1  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
   -4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  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
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  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
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  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
   -5.3394    1.9719    0.0000 O   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
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    4.0752    0.0000 O   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
   -3.5724   -0.4125    0.0000 O   0  0  0  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
   -2.8579    0.8250    0.0000 O   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
 14  1  1  0  0  0  0
 18  2  1  1  0  0  0
 18 16  1  0  0  0  0
 19  3  1  1  0  0  0
 19 15  1  0  0  0  0
 20  4  1  1  0  0  0
 21  5  1  0  0  0  0
 22  6  1  1  0  0  0
 23  7  1  1  0  0  0
 24 15  1  0  0  0  0
 25 14  1  6  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 28  1  0  0  0  0
 35  8  1  1  0  0  0
 35 17  1  0  0  0  0
 35 31  1  0  0  0  0
 36  9  1  1  0  0  0
 36 16  1  0  0  0  0
 36 32  1  0  0  0  0
 37 10  1  6  0  0  0
 37 25  1  0  0  0  0
 37 30  1  0  0  0  0
 38 11  1  0  0  0  0
 24 38  1  1  0  0  0
 39 27  2  0  0  0  0
 28 40  1  6  0  0  0
 30 41  1  1  0  0  0
 31 42  1  6  0  0  0
 43 33  2  0  0  0  0
 37 44  1  1  0  0  0
 45 12  1  0  0  0  0
 35 45  1  6  0  0  0
 46 13  1  0  0  0  0
 36 46  1  6  0  0  0
 47 19  1  0  0  0  0
 47 34  1  0  0  0  0
 48 23  1  0  0  0  0
 48 26  1  0  0  0  0
 49 25  1  0  0  0  0
 49 33  1  0  0  0  0
 26 50  1  6  0  0  0
 29 50  1  1  0  0  0
 32 51  1  1  0  0  0
 34 51  1  1  0  0  0
M  END

HMDB0061020
     RDKit          3D
N-desmethylclarithromycin
118120  0  0  0  0  0  0  0  0999 V2000
    0.5593    5.3385    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    5.2874    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    4.7950    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5784    3.5674    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    2.7157    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.5713   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    1.7203    1.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7954    2.0765    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.2962    0.9968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0519   -0.0084   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.7206   -0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3831   -0.0761   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -1.1334   -0.9776 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8070   -0.4047   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -1.6501   -2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -2.5936   -2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -2.1852    0.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3327   -3.1160    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922   -2.8725   -0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5827   -3.3589    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -2.0231   -0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.5816    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.6796    2.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.7125    0.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7582   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.8064   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5580   -2.9176   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.9617   -1.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1033   -4.6838   -2.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -4.9003   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -5.1499    0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6999   -6.5147    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -7.4838    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -4.1456    0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2050   -4.1382    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.5465    0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9014    1.4431    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    1.1686   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6287   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    0.2252   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.3367   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0109    1.4813    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    2.6433   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    2.6275   -2.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    3.9129   -0.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8188    4.4658   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    4.9790   -0.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7237    6.0547    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    4.8646   -1.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6019    6.1788   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    3.9172   -2.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    6.0221    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    4.3084    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    5.6449    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    6.3918    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    4.6996    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.6363   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    1.9275    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    1.9911    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    3.1335    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.4398    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.1470    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -0.8882    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.8341   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.2257   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590    0.4377    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.0821   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0223   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482   -2.8975   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -3.6036   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -2.3499   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -1.6722    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -3.0666    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -3.7542   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -4.3672    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -3.3638    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -2.6253    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -1.6015    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.2896    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.3961    3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.0439    3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.0320    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -2.7138    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -3.5514   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -3.8661   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -5.2329   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -5.2536   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -5.8813   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -4.5434    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -5.0958    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -6.6980   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -7.8951    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -8.2901    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -6.9570    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -4.4355   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -5.0928    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.0239    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.4309    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.4490    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.2903   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.3168   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    1.3111   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -0.2146   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -0.5345    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    1.0029   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    2.3918    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759    1.4991   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    0.5376    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    3.6889    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7207    5.3258   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    4.8527    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    3.6768   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    5.4716   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50115  1  0
 50116  1  0
 50117  1  0
 51118  1  0
M  END

  Mrv0541 07091309122D          

 51 53  0  0  0  0            999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7124    2.8377    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
   -1.0488   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3394    1.9719    0.0000 O   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
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3309   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    4.0752    0.0000 O   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
   -3.5724   -0.4125    0.0000 O   0  0  0  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
   -2.8579    0.8250    0.0000 O   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
 14  1  1  0  0  0  0
 18  2  1  1  0  0  0
 18 16  1  0  0  0  0
 19  3  1  1  0  0  0
 19 15  1  0  0  0  0
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 21  5  1  0  0  0  0
 22  6  1  1  0  0  0
 23  7  1  1  0  0  0
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 39 27  2  0  0  0  0
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 43 33  2  0  0  0  0
 37 44  1  1  0  0  0
 45 12  1  0  0  0  0
 35 45  1  6  0  0  0
 46 13  1  0  0  0  0
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 47 19  1  0  0  0  0
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 48 26  1  0  0  0  0
 49 25  1  0  0  0  0
 49 33  1  0  0  0  0
 26 50  1  6  0  0  0
 29 50  1  1  0  0  0
 32 51  1  1  0  0  0
 34 51  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061020

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19+,20+,21?,22-,23-,24-,25-,26-,28+,29-,30-,31-,32+,34-,35+,36+,37-/m1/s1

> <INCHI_KEY>
CIJTVUQEURKBDL-ZVGWNXEOSA-N

> <FORMULA>
C37H67NO13

> <MOLECULAR_WEIGHT>
733.9268

> <EXACT_MASS>
733.461241235

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
78.74860866260678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,6S,7S,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.856467413666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.944234847647632

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.463150563100104

> <JCHEM_PKA_STRONGEST_BASIC>
9.541354720972164

> <JCHEM_POLAR_SURFACE_AREA>
191.69999999999996

> <JCHEM_REFRACTIVITY>
185.49360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,6S,7S,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061020
     RDKit          3D
N-desmethylclarithromycin
118120  0  0  0  0  0  0  0  0999 V2000
    0.5593    5.3385    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    5.2874    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    4.7950    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5784    3.5674    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    2.7157    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.5713   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    1.7203    1.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7954    2.0765    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.2962    0.9968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0519   -0.0084   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.7206   -0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3831   -0.0761   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -1.1334   -0.9776 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8070   -0.4047   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -1.6501   -2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -2.5936   -2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -2.1852    0.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3327   -3.1160    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922   -2.8725   -0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5827   -3.3589    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -2.0231   -0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.5816    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.6796    2.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.7125    0.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7582   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.8064   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5580   -2.9176   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.9617   -1.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1033   -4.6838   -2.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -4.9003   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -5.1499    0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6999   -6.5147    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -7.4838    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -4.1456    0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2050   -4.1382    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.5465    0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9014    1.4431    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    1.1686   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6287   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    0.2252   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.3367   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0109    1.4813    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    2.6433   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    2.6275   -2.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    3.9129   -0.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8188    4.4658   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    4.9790   -0.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7237    6.0547    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    4.8646   -1.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6019    6.1788   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    3.9172   -2.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    6.0221    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    4.3084    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    5.6449    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    6.3918    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    4.6996    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.6363   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    1.9275    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    1.9911    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    3.1335    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.4398    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7695    0.8341   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8208   -1.6015    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.2896    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.3961    3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.0439    3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.0320    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -2.7138    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -3.5514   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -3.8661   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -5.2329   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -5.2536   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -5.8813   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -4.5434    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -5.0958    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0812   -8.2901    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -6.9570    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -4.4355   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -5.0928    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.0239    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.4309    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.4490    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.2903   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.3168   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    1.3111   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -0.2146   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -0.5345    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    1.0029   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    2.3918    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759    1.4991   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    0.5376    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    3.6889    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7207    5.3258   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    4.8527    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    3.6768   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    5.4716   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    5.7621    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    6.1546   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8490    7.0371   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    4.1902   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.633   4.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.474  -3.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.818   5.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.530   5.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.958  -0.595   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.291   7.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   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     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.967   3.681   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.520   3.583   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.484  -2.043   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.808   7.607   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   22                                                            
CONECT    7   23                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   37                                                            
CONECT   11   38                                                            
CONECT   12   45                                                            
CONECT   13   46                                                            
CONECT   14    1   25                                                       
CONECT   15   19   24                                                       
CONECT   16   18   36                                                       
CONECT   17   26   35                                                       
CONECT   18    2   16   27                                                  
CONECT   19    3   15   47                                                  
CONECT   20    4   27   30                                                  
CONECT   21    5   29   32                                                  
CONECT   22    6   29   33                                                  
CONECT   23    7   31   48                                                  
CONECT   24   15   28   38                                                  
CONECT   25   14   37   49                                                  
CONECT   26   17   48   50                                                  
CONECT   27   18   20   39                                                  
CONECT   28   24   34   40                                                  
CONECT   29   21   22   50                                                  
CONECT   30   20   37   41                                                  
CONECT   31   23   35   42                                                  
CONECT   32   21   36   51                                                  
CONECT   33   22   43   49                                                  
CONECT   34   28   47   51                                                  
CONECT   35    8   17   31   45                                             
CONECT   36    9   16   32   46                                             
CONECT   37   10   25   30   44                                             
CONECT   38   11   24                                                       
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   33                                                            
CONECT   44   37                                                            
CONECT   45   12   35                                                       
CONECT   46   13   36                                                       
CONECT   47   19   34                                                       
CONECT   48   23   26                                                       
CONECT   49   25   33                                                       
CONECT   50   26   29                                                       
CONECT   51   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0061020
HETATM    1  C1  UNL     1       0.559   5.339   2.447  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.531   5.287   1.389  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.022   4.795   0.062  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.578   3.567   0.066  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.553   2.716   0.259  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.643   2.571  -0.401  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.497   1.720   1.379  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.795   2.076   2.181  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.473   0.296   0.997  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.052  -0.008  -0.234  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.248  -0.721  -0.148  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.383  -0.076  -0.827  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.512  -1.133  -0.978  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.807  -0.405  -0.685  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.472  -1.650  -2.228  1.00  0.00           O  
HETATM   16  C12 UNL     1       6.377  -2.594  -2.584  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.333  -2.185   0.074  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.333  -3.116   0.080  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.992  -2.872  -0.064  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.583  -3.359   1.299  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.065  -2.023  -0.666  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.321  -0.582   1.307  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.213  -0.680   2.841  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.938  -0.712   0.590  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.957  -1.758  -0.314  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.793  -2.806  -0.033  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.558  -2.918  -1.195  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.406  -3.962  -1.283  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.103  -4.684  -2.605  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.466  -4.900  -0.137  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.156  -5.150   0.530  1.00  0.00           C  
HETATM   32  N1  UNL     1      -1.700  -6.515   0.297  1.00  0.00           N  
HETATM   33  C24 UNL     1      -2.610  -7.484   0.861  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.088  -4.146   0.127  1.00  0.00           C  
HETATM   35  O9  UNL     1      -0.205  -4.138   1.226  1.00  0.00           O  
HETATM   36  C26 UNL     1      -1.597   0.546   0.051  1.00  0.00           C  
HETATM   37  C27 UNL     1      -1.901   1.443   1.241  1.00  0.00           C  
HETATM   38  O10 UNL     1      -0.923   1.169  -0.899  1.00  0.00           O  
HETATM   39  C28 UNL     1      -0.558   0.629  -2.070  1.00  0.00           C  
HETATM   40  C29 UNL     1      -2.963   0.225  -0.491  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.913   1.337  -0.713  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.011   1.481   0.303  1.00  0.00           C  
HETATM   43  C32 UNL     1      -3.379   2.643  -1.172  1.00  0.00           C  
HETATM   44  O11 UNL     1      -2.894   2.627  -2.321  1.00  0.00           O  
HETATM   45  C33 UNL     1      -3.364   3.913  -0.450  1.00  0.00           C  
HETATM   46  C34 UNL     1      -4.819   4.466  -0.670  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.412   4.979  -0.767  1.00  0.00           C  
HETATM   48  O12 UNL     1      -2.724   6.055   0.131  1.00  0.00           O  
HETATM   49  C36 UNL     1      -1.004   4.865  -1.055  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.602   6.179  -1.843  1.00  0.00           C  
HETATM   51  O13 UNL     1      -0.673   3.917  -2.011  1.00  0.00           O  
HETATM   52  H1  UNL     1       0.325   6.022   3.259  1.00  0.00           H  
HETATM   53  H2  UNL     1       0.605   4.308   2.888  1.00  0.00           H  
HETATM   54  H3  UNL     1       1.512   5.645   1.984  1.00  0.00           H  
HETATM   55  H4  UNL     1      -0.788   6.392   1.317  1.00  0.00           H  
HETATM   56  H5  UNL     1      -1.356   4.700   1.794  1.00  0.00           H  
HETATM   57  H6  UNL     1       0.762   5.636  -0.179  1.00  0.00           H  
HETATM   58  H7  UNL     1       0.751   1.928   2.122  1.00  0.00           H  
HETATM   59  H8  UNL     1       3.667   1.991   1.533  1.00  0.00           H  
HETATM   60  H9  UNL     1       2.655   3.133   2.483  1.00  0.00           H  
HETATM   61  H10 UNL     1       2.863   1.440   3.062  1.00  0.00           H  
HETATM   62  H11 UNL     1       2.266  -0.147   1.725  1.00  0.00           H  
HETATM   63  H12 UNL     1       3.503  -0.888   0.918  1.00  0.00           H  
HETATM   64  H13 UNL     1       4.770   0.834  -0.336  1.00  0.00           H  
HETATM   65  H14 UNL     1       4.090   0.226  -1.853  1.00  0.00           H  
HETATM   66  H15 UNL     1       6.659   0.438   0.024  1.00  0.00           H  
HETATM   67  H16 UNL     1       7.552  -1.082  -0.176  1.00  0.00           H  
HETATM   68  H17 UNL     1       7.267   0.022  -1.589  1.00  0.00           H  
HETATM   69  H18 UNL     1       6.248  -2.898  -3.683  1.00  0.00           H  
HETATM   70  H19 UNL     1       6.231  -3.604  -2.082  1.00  0.00           H  
HETATM   71  H20 UNL     1       7.435  -2.350  -2.473  1.00  0.00           H  
HETATM   72  H21 UNL     1       5.358  -1.672   1.081  1.00  0.00           H  
HETATM   73  H22 UNL     1       6.938  -3.067   0.863  1.00  0.00           H  
HETATM   74  H23 UNL     1       4.087  -3.754  -0.730  1.00  0.00           H  
HETATM   75  H24 UNL     1       3.120  -4.367   1.270  1.00  0.00           H  
HETATM   76  H25 UNL     1       4.467  -3.364   2.003  1.00  0.00           H  
HETATM   77  H26 UNL     1       2.877  -2.625   1.731  1.00  0.00           H  
HETATM   78  H27 UNL     1       0.821  -1.602   1.084  1.00  0.00           H  
HETATM   79  H28 UNL     1       0.543   0.290   3.320  1.00  0.00           H  
HETATM   80  H29 UNL     1       0.973  -1.396   3.263  1.00  0.00           H  
HETATM   81  H30 UNL     1      -0.752  -1.044   3.177  1.00  0.00           H  
HETATM   82  H31 UNL     1      -1.679  -1.032   1.370  1.00  0.00           H  
HETATM   83  H32 UNL     1      -2.378  -2.714   0.890  1.00  0.00           H  
HETATM   84  H33 UNL     1      -4.448  -3.551  -1.436  1.00  0.00           H  
HETATM   85  H34 UNL     1      -2.939  -3.866  -3.368  1.00  0.00           H  
HETATM   86  H35 UNL     1      -2.159  -5.233  -2.562  1.00  0.00           H  
HETATM   87  H36 UNL     1      -3.965  -5.254  -2.972  1.00  0.00           H  
HETATM   88  H37 UNL     1      -3.855  -5.881  -0.516  1.00  0.00           H  
HETATM   89  H38 UNL     1      -4.257  -4.543   0.575  1.00  0.00           H  
HETATM   90  H39 UNL     1      -2.351  -5.096   1.637  1.00  0.00           H  
HETATM   91  H40 UNL     1      -1.646  -6.698  -0.728  1.00  0.00           H  
HETATM   92  H41 UNL     1      -3.314  -7.895   0.105  1.00  0.00           H  
HETATM   93  H42 UNL     1      -2.081  -8.290   1.410  1.00  0.00           H  
HETATM   94  H43 UNL     1      -3.239  -6.957   1.608  1.00  0.00           H  
HETATM   95  H44 UNL     1      -0.577  -4.435  -0.793  1.00  0.00           H  
HETATM   96  H45 UNL     1       0.055  -5.093   1.346  1.00  0.00           H  
HETATM   97  H46 UNL     1      -1.404   1.024   2.176  1.00  0.00           H  
HETATM   98  H47 UNL     1      -2.964   1.431   1.556  1.00  0.00           H  
HETATM   99  H48 UNL     1      -1.479   2.449   1.173  1.00  0.00           H  
HETATM  100  H49 UNL     1      -1.368   0.290  -2.764  1.00  0.00           H  
HETATM  101  H50 UNL     1       0.070  -0.317  -2.006  1.00  0.00           H  
HETATM  102  H51 UNL     1       0.158   1.311  -2.583  1.00  0.00           H  
HETATM  103  H52 UNL     1      -2.767  -0.215  -1.496  1.00  0.00           H  
HETATM  104  H53 UNL     1      -3.441  -0.535   0.185  1.00  0.00           H  
HETATM  105  H54 UNL     1      -4.502   1.003  -1.650  1.00  0.00           H  
HETATM  106  H55 UNL     1      -5.003   2.392   0.897  1.00  0.00           H  
HETATM  107  H56 UNL     1      -5.976   1.499  -0.243  1.00  0.00           H  
HETATM  108  H57 UNL     1      -5.062   0.538   0.885  1.00  0.00           H  
HETATM  109  H58 UNL     1      -3.422   3.689   0.636  1.00  0.00           H  
HETATM  110  H59 UNL     1      -4.721   5.326  -1.370  1.00  0.00           H  
HETATM  111  H60 UNL     1      -5.228   4.853   0.277  1.00  0.00           H  
HETATM  112  H61 UNL     1      -5.463   3.677  -1.044  1.00  0.00           H  
HETATM  113  H62 UNL     1      -2.882   5.472  -1.713  1.00  0.00           H  
HETATM  114  H63 UNL     1      -3.294   5.762   0.863  1.00  0.00           H  
HETATM  115  H64 UNL     1      -1.292   6.155  -2.711  1.00  0.00           H  
HETATM  116  H65 UNL     1       0.432   6.098  -2.171  1.00  0.00           H  
HETATM  117  H66 UNL     1      -0.849   7.037  -1.219  1.00  0.00           H  
HETATM  118  H67 UNL     1      -0.722   4.190  -2.934  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   49   57
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   58
CONECT    8   59   60   61
CONECT    9   10   22   62
CONECT   10   11
CONECT   11   12   21   63
CONECT   12   13   64   65
CONECT   13   14   15   17
CONECT   14   66   67   68
CONECT   15   16
CONECT   16   69   70   71
CONECT   17   18   19   72
CONECT   18   73
CONECT   19   20   21   74
CONECT   20   75   76   77
CONECT   22   23   24   78
CONECT   23   79   80   81
CONECT   24   25   36   82
CONECT   25   26
CONECT   26   27   34   83
CONECT   27   28
CONECT   28   29   30   84
CONECT   29   85   86   87
CONECT   30   31   88   89
CONECT   31   32   34   90
CONECT   32   33   91
CONECT   33   92   93   94
CONECT   34   35   95
CONECT   35   96
CONECT   36   37   38   40
CONECT   37   97   98   99
CONECT   38   39
CONECT   39  100  101  102
CONECT   40   41  103  104
CONECT   41   42   43  105
CONECT   42  106  107  108
CONECT   43   44   44   45
CONECT   45   46   47  109
CONECT   46  110  111  112
CONECT   47   48   49  113
CONECT   48  114
CONECT   49   50   51
CONECT   50  115  116  117
CONECT   51  118
END

HMDB0061020
     RDKit          3D
N-desmethylclarithromycin
118120  0  0  0  0  0  0  0  0999 V2000
    0.5593    5.3385    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    5.2874    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    4.7950    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5784    3.5674    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    2.7157    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.5713   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    1.7203    1.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7954    2.0765    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.2962    0.9968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0519   -0.0084   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.7206   -0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3831   -0.0761   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -1.1334   -0.9776 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8070   -0.4047   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -1.6501   -2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -2.5936   -2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -2.1852    0.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3327   -3.1160    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922   -2.8725   -0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5827   -3.3589    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -2.0231   -0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.5816    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.6796    2.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.7125    0.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7582   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.8064   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5580   -2.9176   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.9617   -1.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1033   -4.6838   -2.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -4.9003   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -5.1499    0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6999   -6.5147    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -7.4838    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -4.1456    0.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2050   -4.1382    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.5465    0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9014    1.4431    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    1.1686   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.6287   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    0.2252   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.3367   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0109    1.4813    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    2.6433   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    2.6275   -2.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    3.9129   -0.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8188    4.4658   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    4.9790   -0.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7237    6.0547    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    4.8646   -1.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6019    6.1788   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    3.9172   -2.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    6.0221    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    4.3084    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    5.6449    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    6.3918    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    4.6996    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.6363   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    1.9275    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    1.9911    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    3.1335    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.4398    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.1470    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -0.8882    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.8341   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.2257   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590    0.4377    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.0821   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0223   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482   -2.8975   -3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -3.6036   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -2.3499   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -1.6722    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -3.0666    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -3.7542   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -4.3672    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -3.3638    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -2.6253    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -1.6015    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.2896    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.3961    3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.0439    3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.0320    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -2.7138    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -3.5514   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -3.8661   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -5.2329   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -5.2536   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -5.8813   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -4.5434    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -5.0958    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -6.6980   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -7.8951    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -8.2901    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -6.9570    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -4.4355   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -5.0928    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.0239    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.4309    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.4490    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.2903   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.3168   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    1.3111   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -0.2146   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -0.5345    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    1.0029   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    2.3918    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759    1.4991   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    0.5376    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    3.6889    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7207    5.3258   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    4.8527    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    3.6768   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    5.4716   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    5.7621    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    6.1546   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    6.0977   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    7.0371   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    4.1902   -2.9337 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
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  9 22  1  0
 22 23  1  0
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 24 25  1  0
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 27 28  1  0
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 40 41  1  0
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 34 26  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
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  3 57  1  6
  7 58  1  1
  8 59  1  0
  8 60  1  0
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  9 62  1  1
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 39100  1  0
 39101  1  0
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 40103  1  0
 40104  1  0
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 42108  1  0
 45109  1  1
 46110  1  0
 46111  1  0
 46112  1  0
 47113  1  6
 48114  1  0
 50115  1  0
 50116  1  0
 50117  1  0
 51118  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₇NO₁₃

Average Molecular Weight

733.9268

Monoisotopic Molecular Weight

733.461241235

IUPAC Name

(3R,4R,6S,7S,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

InChI Identifier

InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19+,20+,21?,22-,23-,24-,25-,26-,28+,29-,30-,31-,32+,34-,35+,36+,37-/m1/s1

InChI Key

CIJTVUQEURKBDL-ZVGWNXEOSA-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
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
1,2-aminoalcohol
Secondary alcohol
Cyclic ketone
Amino acid or derivatives
Lactone
Ketone
Carboxylic acid ester
Secondary amine
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Secondary aliphatic amine
Dialkyl ether
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Alcohol
Hydrocarbon derivative
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: HMDB0061020)

Organ

Kidney (HMDB: HMDB0061020)
Liver (HMDB: HMDB0061020)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061020)

Cellular substructure

Cytoplasm (HMDB: HMDB0061020)
Membrane (HMDB: HMDB0061020)

Source

Endogenous

Endogenous (HMDB: HMDB0061020)

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	0.19 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.86	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	185.49 m³·mol⁻¹	ChemAxon
Polarizability	78.75 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]+	247.791	30932474
DeepCCS	[M-H]-	246.067	30932474
DeepCCS	[M-2H]-	280.1	30932474
DeepCCS	[M+Na]+	254.002	30932474
AllCCS	[M+H]+	260.3	32859911
AllCCS	[M+H-H2O]+	259.8	32859911
AllCCS	[M+NH4]+	260.8	32859911
AllCCS	[M+Na]+	260.9	32859911
AllCCS	[M-H]-	258.3	32859911
AllCCS	[M+Na-2H]-	263.8	32859911
AllCCS	[M+HCOO]-	270.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-desmethylclarithromycin	CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	3341.4	Standard polar	33892256
N-desmethylclarithromycin	CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	4354.0	Standard non polar	33892256
N-desmethylclarithromycin	CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	4432.5	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-desmethylclarithromycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9400011500-abfe25bbc9b035797f9f	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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-desmethylclarithromycin 10V, Positive-QTOF	splash10-05u6-0100190400-e18a88a37c8214ba1379	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 20V, Positive-QTOF	splash10-053r-0300980000-31acdad1d1ace3203cd2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 40V, Positive-QTOF	splash10-00lr-8200960000-f803ae06d804681c797e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 10V, Negative-QTOF	splash10-01qi-0500080900-c9fc4a49c0747438ada8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 20V, Negative-QTOF	splash10-022i-0200290200-a7945b485a28dd9f215f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 40V, Negative-QTOF	splash10-0ab9-9300840000-9ae7e0743f2f38f26d45	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 10V, Positive-QTOF	splash10-001i-0000010900-ffaf8909547541d6dccf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 20V, Positive-QTOF	splash10-004i-1900072400-197c3a8004ab1bfc0dc4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 40V, Positive-QTOF	splash10-057l-9700000000-f844e4688ca8d4a31209	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 10V, Negative-QTOF	splash10-001i-0000000900-c24ed69e93bbfed40bb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 20V, Negative-QTOF	splash10-01q9-0900000500-f0a00cdf361b35b59bad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 40V, Negative-QTOF	splash10-004l-4900010300-3956c1bdf1e818ae9aca	2021-09-24	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

131770004

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-desmethylclarithromycin (HMDB0061020)

MOL for HMDB0061020 (N-desmethylclarithromycin)

3D MOL for HMDB0061020 (N-desmethylclarithromycin)

3D SDF for HMDB0061020 (N-desmethylclarithromycin)

3D-SDF for HMDB0061020 (N-desmethylclarithromycin)

PDB for HMDB0061020 (N-desmethylclarithromycin)

3D PDB for HMDB0061020 (N-desmethylclarithromycin)

SMILES for HMDB0061020 (N-desmethylclarithromycin)

INCHI for HMDB0061020 (N-desmethylclarithromycin)

Structure for HMDB0061020 (N-desmethylclarithromycin)

3D Structure for HMDB0061020 (N-desmethylclarithromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra