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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5)transporters (2) Show 7 proteins XML

enzymes (5)transporters (2) Show 7 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:57 UTC

HMDB ID

HMDB0015342

Secondary Accession Numbers

HMDB15342

Metabolite Identification

Common Name

Clarithromycin

Description

Clarithromycin, a semisynthetic macrolide antibiotic derived from erythromycin, inhibits bacterial protein synthesis by binding to the bacterial 50S ribosomal subunit. Binding inhibits peptidyl transferase activity and interferes with amino acid translocation during the translation and protein assembly process. Clarithromycin may be bacteriostatic or bactericidal depending on the organism and drug concentration.

Structure

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

 
  Mrv0541 04191212172D          

 54 56  0  0  0  0            999 V2000
    6.6042  -11.5667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6667  -11.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2292  -11.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -9.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9542  -12.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3167  -11.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3750  -10.5167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6625  -10.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2292   -8.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2292  -10.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -9.2792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9417   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875  -10.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -14.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0417  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3750   -9.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5125  -13.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9292  -14.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167  -12.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042  -13.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167  -10.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6750  -14.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0917  -12.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750  -14.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625   -8.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6625   -9.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542  -12.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542  -11.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167  -12.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417  -12.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9417   -7.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -9.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125  -10.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -9.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542  -15.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -8.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292  -15.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -9.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875  -12.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167  -14.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875  -10.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042  -10.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417  -14.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417  -10.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750  -11.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542  -13.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500  -16.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875  -10.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292  -13.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917  -11.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  6  0  0  0
  8  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 25  1  0  0  0  0
 13  1  1  0  0  0  0
 14 18  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 23  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 24  1  0  0  0  0
  2 23  1  6  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 16  1  0  0  0  0
 27 30  1  0  0  0  0
 15 28  1  1  0  0  0
 29  3  2  0  0  0  0
 30 19  1  0  0  0  0
 31 12  2  0  0  0  0
  4 32  1  1  0  0  0
  6 33  1  6  0  0  0
 11 34  1  1  0  0  0
 14 35  1  1  0  0  0
 16 36  1  1  0  0  0
 22 37  1  1  0  0  0
 38  4  1  0  0  0  0
  5 39  1  1  0  0  0
  8 40  1  6  0  0  0
  9 41  1  1  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 21 44  1  6  0  0  0
 24 45  1  6  0  0  0
 25 46  1  6  0  0  0
 47 28  1  0  0  0  0
 48 28  1  0  0  0  0
 30 49  1  1  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 44  1  0  0  0  0
 17 53  1  6  0  0  0
  1 54  1  6  0  0  0
 15 27  1  0  0  0  0
 21  4  1  0  0  0  0
 14 22  1  0  0  0  0
M  END

HMDB0015342
     RDKit          3D
Clarithromycin
121123  0  0  0  0  0  0  0  0999 V2000
   -6.0305   -2.3187   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -1.3332   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -1.9060    0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2684   -0.9849    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    0.2729    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.0979    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.7444   -0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294   -0.1283   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.1295    0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4412    2.5000    0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.3082   -0.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7817    4.2963   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    5.7033   -0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5033    6.6036   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    5.6891    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    6.8254    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    6.0665   -0.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3098    7.3086   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    5.0062   -0.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4571    4.3369   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    4.0221    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    0.3373    1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2678    1.2597    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.8872    0.8553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0966   -0.5792    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -1.0019   -1.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4500   -1.7539   -1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -1.1496   -0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7607   -0.9859    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    0.1706   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.1975   -2.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9374    1.3567   -3.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    1.2531   -4.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.4576   -4.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.1899   -1.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3683    0.2682   -2.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -1.9074    1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1037   -1.8878    2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -1.6774    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -2.5164    3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -3.2976    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -3.6578    0.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0856   -4.2134   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -4.7608    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -5.7201    1.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -4.6304    1.9682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7738   -5.9812    2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -4.2654    0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9092   -5.4238    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -3.1740    1.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2225   -2.6963    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063   -3.5861    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.8211   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -2.6438   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144   -3.1719   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001   -0.4235   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955   -1.0275    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -2.2923   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.7301   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.3380   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -1.1371   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.2066   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    1.0963   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    2.8041   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    4.0350   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    4.2806   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    6.9873   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    6.0109   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    7.4591   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    7.2875    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    6.6194    2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    7.6483    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    5.9983   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    8.0265   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    5.4683    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    5.1200   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    4.0947   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    3.4760   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    0.1348    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.7187    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    2.1572    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.5369    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.4037    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -1.5780   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.7964   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.0177    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -1.8868    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.1049    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    0.2282   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    1.0000   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.7327   -3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    1.7634   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.7359   -5.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    0.1850   -4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    1.9964   -5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.4755   -4.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    2.1067   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.1371   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.6138   -3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.1399    3.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -1.7686    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -2.9049    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -2.1346    4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -3.5641    3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -2.4748    4.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -3.2414    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -4.0783    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.8233    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -3.4763   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -5.1980   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51118  1  0
 51119  1  0
 51120  1  0
 52121  1  0
M  END

 
  Mrv0541 04191212172D          

 54 56  0  0  0  0            999 V2000
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    3.2292  -11.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0542  -12.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542  -11.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9417   -7.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3125  -10.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0792   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875  -10.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292  -13.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917  -11.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  6  0  0  0
  8  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10  3  1  0  0  0  0
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 12 25  1  0  0  0  0
 13  1  1  0  0  0  0
 14 18  1  0  0  0  0
 15  6  1  0  0  0  0
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  2 23  1  6  0  0  0
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 29  3  2  0  0  0  0
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  4 32  1  1  0  0  0
  6 33  1  6  0  0  0
 11 34  1  1  0  0  0
 14 35  1  1  0  0  0
 16 36  1  1  0  0  0
 22 37  1  1  0  0  0
 38  4  1  0  0  0  0
  5 39  1  1  0  0  0
  8 40  1  6  0  0  0
  9 41  1  1  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 21 44  1  6  0  0  0
 24 45  1  6  0  0  0
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 47 28  1  0  0  0  0
 48 28  1  0  0  0  0
 30 49  1  1  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 44  1  0  0  0  0
 17 53  1  6  0  0  0
  1 54  1  6  0  0  0
 15 27  1  0  0  0  0
 21  4  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015342

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

> <INCHI_KEY>
AGOYDEPGAOXOCK-KCBOHYOISA-N

> <FORMULA>
C38H69NO13

> <MOLECULAR_WEIGHT>
747.9534

> <EXACT_MASS>
747.476891299

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
82.03118620935845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.2395153509999988

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.940763591239467

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.458388824365343

> <JCHEM_PKA_STRONGEST_BASIC>
8.380976469631483

> <JCHEM_POLAR_SURFACE_AREA>
182.90999999999997

> <JCHEM_REFRACTIVITY>
190.78830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clarithromycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015342
     RDKit          3D
Clarithromycin
121123  0  0  0  0  0  0  0  0999 V2000
   -6.0305   -2.3187   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -1.3332   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -1.9060    0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2684   -0.9849    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    0.2729    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.0979    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.7444   -0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294   -0.1283   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.1295    0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4412    2.5000    0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.3082   -0.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7817    4.2963   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    5.7033   -0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5033    6.6036   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    5.6891    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    6.8254    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    6.0665   -0.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3098    7.3086   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    5.0062   -0.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4571    4.3369   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    4.0221    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    0.3373    1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2678    1.2597    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.8872    0.8553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0966   -0.5792    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -1.0019   -1.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4500   -1.7539   -1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -1.1496   -0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7607   -0.9859    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    0.1706   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.1975   -2.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9374    1.3567   -3.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    1.2531   -4.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.4576   -4.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.1899   -1.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3683    0.2682   -2.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -1.9074    1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1037   -1.8878    2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -1.6774    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -2.5164    3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -3.2976    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -3.6578    0.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0856   -4.2134   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -4.7608    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -5.7201    1.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -4.6304    1.9682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7738   -5.9812    2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -4.2654    0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9092   -5.4238    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -3.1740    1.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2225   -2.6963    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      12.328 -21.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.711 -21.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.028 -21.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.675 -18.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.381 -22.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.658 -20.798   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.033 -19.631   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.703 -20.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.028 -15.781   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.028 -20.401   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.028 -17.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.358 -15.011   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.363 -20.401   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.400 -27.697   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.011 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.033 -18.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.423 -24.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.201 -26.375   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.351 -23.131   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.915 -24.975   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.698 -19.631   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.860 -27.650   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.505 -23.473   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.113 -26.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.703 -15.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.703 -17.321   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.035 -23.108   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      16.341 -20.775   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       4.698 -22.711   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.705 -23.878   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.358 -13.471   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.741 -16.878   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.650 -19.258   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.358 -18.091   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.568 -29.003   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.018 -16.543   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.028 -28.941   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.438 -18.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.257 -23.987   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.358 -19.623   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.698 -15.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.925 -27.743   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.363 -18.861   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.368 -20.401   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.558 -26.258   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.033 -15.011   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.318 -19.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.687 -21.537   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.728 -25.293   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.307 -30.365   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.348 -15.758   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.030 -19.631   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      10.135 -24.905   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.998 -22.338   0.000  0.00  0.00           H+0
CONECT    1    6   13   19   54                                             
CONECT    2    8    5   23                                                  
CONECT    3    5   10   29                                                  
CONECT    4   11   32   38   21                                             
CONECT    5    3    2   39                                                  
CONECT    6    1   15   33                                                  
CONECT    7   13    8   16                                                  
CONECT    8    2    7   40                                                  
CONECT    9   12   11   41                                                  
CONECT   10    3   21                                                       
CONECT   11    4    9   34                                                  
CONECT   12    9   25   31                                                  
CONECT   13    7    1                                                       
CONECT   14   18   35   42   22                                             
CONECT   15    6   28   27                                                  
CONECT   16    7   26   36   43                                             
CONECT   17   23   18   20   53                                             
CONECT   18   14   17                                                       
CONECT   19    1   30                                                       
CONECT   20   17   24                                                       
CONECT   21   10   44    4                                                  
CONECT   22   24   37   14                                                  
CONECT   23   17    2                                                       
CONECT   24   22   20   45                                                  
CONECT   25   12   26   46                                                  
CONECT   26   25   16                                                       
CONECT   27   30   15                                                       
CONECT   28   15   47   48                                                  
CONECT   29    3                                                            
CONECT   30   27   19   49                                                  
CONECT   31   12                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34   11                                                            
CONECT   35   14   50                                                       
CONECT   36   16   51                                                       
CONECT   37   22                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   21   52                                                       
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   28                                                            
CONECT   48   28                                                            
CONECT   49   30                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   44                                                            
CONECT   53   17                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0015342
HETATM    1  C1  UNL     1      -6.031  -2.319  -1.047  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.291  -1.333  -0.180  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.953  -1.906   0.238  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.268  -0.985   0.997  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.807   0.273   0.892  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.256   1.098   1.801  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.888   0.744  -0.118  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.929  -0.128  -1.339  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.508   1.129   0.288  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.441   2.500   0.653  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.228   3.308  -0.201  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.782   4.296  -0.813  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.491   5.703  -0.260  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.503   6.604  -0.922  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.626   5.689   1.083  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.417   6.825   1.783  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.886   6.067  -0.772  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.310   7.309  -0.389  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.825   5.006  -0.291  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.457   4.337  -1.490  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.201   4.022   0.454  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.191   0.337   1.299  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.268   1.260   1.920  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.936  -0.887   0.855  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.097  -0.579   0.226  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.297  -1.002  -1.052  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.450  -1.754  -1.175  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.632  -1.150  -0.879  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.761  -0.986   0.615  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.826   0.171  -1.598  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.749   0.197  -2.668  1.00  0.00           C  
HETATM   32  N1  UNL     1       3.937   1.357  -3.476  1.00  0.00           N  
HETATM   33  C24 UNL     1       5.235   1.253  -4.143  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.935   1.458  -4.493  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.423   0.190  -1.951  1.00  0.00           C  
HETATM   36  O9  UNL     1       1.368   0.268  -2.874  1.00  0.00           O  
HETATM   37  C27 UNL     1       1.075  -1.907   1.972  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.104  -1.888   2.925  1.00  0.00           C  
HETATM   39  O10 UNL     1       2.174  -1.677   2.753  1.00  0.00           O  
HETATM   40  C29 UNL     1       2.403  -2.516   3.792  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.080  -3.298   1.368  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.258  -3.658   0.757  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.086  -4.213  -0.642  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.920  -4.761   1.548  1.00  0.00           C  
HETATM   45  O11 UNL     1      -0.222  -5.720   1.805  1.00  0.00           O  
HETATM   46  C34 UNL     1      -2.358  -4.630   1.968  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.774  -5.981   2.509  1.00  0.00           C  
HETATM   48  C36 UNL     1      -3.264  -4.265   0.825  1.00  0.00           C  
HETATM   49  O12 UNL     1      -3.909  -5.424   0.367  1.00  0.00           O  
HETATM   50  C37 UNL     1      -4.218  -3.174   1.099  1.00  0.00           C  
HETATM   51  C38 UNL     1      -4.223  -2.696   2.536  1.00  0.00           C  
HETATM   52  O13 UNL     1      -5.506  -3.586   0.835  1.00  0.00           O  
HETATM   53  H1  UNL     1      -6.340  -1.821  -2.028  1.00  0.00           H  
HETATM   54  H2  UNL     1      -6.989  -2.644  -0.605  1.00  0.00           H  
HETATM   55  H3  UNL     1      -5.414  -3.172  -1.396  1.00  0.00           H  
HETATM   56  H4  UNL     1      -5.100  -0.423  -0.791  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.896  -1.027   0.707  1.00  0.00           H  
HETATM   58  H6  UNL     1      -3.498  -2.292  -0.666  1.00  0.00           H  
HETATM   59  H7  UNL     1      -2.338   1.730  -0.491  1.00  0.00           H  
HETATM   60  H8  UNL     1      -1.321   0.338  -2.164  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.554  -1.137  -1.236  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.950  -0.207  -1.777  1.00  0.00           H  
HETATM   63  H11 UNL     1       0.077   1.096  -0.646  1.00  0.00           H  
HETATM   64  H12 UNL     1       0.671   2.804  -1.081  1.00  0.00           H  
HETATM   65  H13 UNL     1      -1.777   4.035  -0.443  1.00  0.00           H  
HETATM   66  H14 UNL     1      -0.784   4.281  -1.904  1.00  0.00           H  
HETATM   67  H15 UNL     1      -1.120   6.987  -1.914  1.00  0.00           H  
HETATM   68  H16 UNL     1      -2.416   6.011  -1.230  1.00  0.00           H  
HETATM   69  H17 UNL     1      -1.820   7.459  -0.321  1.00  0.00           H  
HETATM   70  H18 UNL     1       0.577   7.287   1.740  1.00  0.00           H  
HETATM   71  H19 UNL     1      -0.603   6.619   2.885  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.136   7.648   1.559  1.00  0.00           H  
HETATM   73  H21 UNL     1       0.817   5.998  -1.887  1.00  0.00           H  
HETATM   74  H22 UNL     1       0.653   8.027  -0.539  1.00  0.00           H  
HETATM   75  H23 UNL     1       2.680   5.468   0.272  1.00  0.00           H  
HETATM   76  H24 UNL     1       3.123   5.120  -1.961  1.00  0.00           H  
HETATM   77  H25 UNL     1       1.701   4.095  -2.272  1.00  0.00           H  
HETATM   78  H26 UNL     1       3.089   3.476  -1.210  1.00  0.00           H  
HETATM   79  H27 UNL     1      -0.418   0.135   2.226  1.00  0.00           H  
HETATM   80  H28 UNL     1       1.751   0.719   2.776  1.00  0.00           H  
HETATM   81  H29 UNL     1       0.823   2.157   2.365  1.00  0.00           H  
HETATM   82  H30 UNL     1       1.978   1.537   1.145  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.308  -1.404   0.113  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.412  -1.578  -1.457  1.00  0.00           H  
HETATM   85  H33 UNL     1       5.518  -1.796  -1.168  1.00  0.00           H  
HETATM   86  H34 UNL     1       5.831  -1.018   0.940  1.00  0.00           H  
HETATM   87  H35 UNL     1       4.306  -1.887   1.082  1.00  0.00           H  
HETATM   88  H36 UNL     1       4.235  -0.105   1.002  1.00  0.00           H  
HETATM   89  H37 UNL     1       5.839   0.228  -1.979  1.00  0.00           H  
HETATM   90  H38 UNL     1       4.618   1.000  -0.887  1.00  0.00           H  
HETATM   91  H39 UNL     1       3.856  -0.733  -3.261  1.00  0.00           H  
HETATM   92  H40 UNL     1       6.040   1.763  -3.577  1.00  0.00           H  
HETATM   93  H41 UNL     1       5.171   1.736  -5.142  1.00  0.00           H  
HETATM   94  H42 UNL     1       5.515   0.185  -4.296  1.00  0.00           H  
HETATM   95  H43 UNL     1       3.337   1.996  -5.398  1.00  0.00           H  
HETATM   96  H44 UNL     1       2.594   0.476  -4.847  1.00  0.00           H  
HETATM   97  H45 UNL     1       2.096   2.107  -4.120  1.00  0.00           H  
HETATM   98  H46 UNL     1       2.373   1.137  -1.338  1.00  0.00           H  
HETATM   99  H47 UNL     1       1.095  -0.614  -3.175  1.00  0.00           H  
HETATM  100  H48 UNL     1       0.036  -1.140   3.732  1.00  0.00           H  
HETATM  101  H49 UNL     1      -1.081  -1.769   2.422  1.00  0.00           H  
HETATM  102  H50 UNL     1      -0.191  -2.905   3.418  1.00  0.00           H  
HETATM  103  H51 UNL     1       3.344  -2.135   4.299  1.00  0.00           H  
HETATM  104  H52 UNL     1       2.672  -3.564   3.538  1.00  0.00           H  
HETATM  105  H53 UNL     1       1.622  -2.475   4.582  1.00  0.00           H  
HETATM  106  H54 UNL     1       1.804  -3.241   0.503  1.00  0.00           H  
HETATM  107  H55 UNL     1       1.471  -4.078   2.017  1.00  0.00           H  
HETATM  108  H56 UNL     1      -0.967  -2.823   0.686  1.00  0.00           H  
HETATM  109  H57 UNL     1      -0.420  -3.476  -1.425  1.00  0.00           H  
HETATM  110  H58 UNL     1      -0.533  -5.198  -0.786  1.00  0.00           H  
HETATM  111  H59 UNL     1       1.015  -4.336  -0.847  1.00  0.00           H  
HETATM  112  H60 UNL     1      -2.353  -3.897   2.793  1.00  0.00           H  
HETATM  113  H61 UNL     1      -2.892  -6.719   1.698  1.00  0.00           H  
HETATM  114  H62 UNL     1      -3.668  -5.915   3.160  1.00  0.00           H  
HETATM  115  H63 UNL     1      -1.964  -6.379   3.176  1.00  0.00           H  
HETATM  116  H64 UNL     1      -2.596  -3.951  -0.016  1.00  0.00           H  
HETATM  117  H65 UNL     1      -4.735  -5.172  -0.134  1.00  0.00           H  
HETATM  118  H66 UNL     1      -4.308  -3.546   3.234  1.00  0.00           H  
HETATM  119  H67 UNL     1      -5.197  -2.135   2.663  1.00  0.00           H  
HETATM  120  H68 UNL     1      -3.442  -1.976   2.769  1.00  0.00           H  
HETATM  121  H69 UNL     1      -5.940  -3.945   1.675  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   50   58
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   59
CONECT    8   60   61   62
CONECT    9   10   22   63
CONECT   10   11
CONECT   11   12   21   64
CONECT   12   13   65   66
CONECT   13   14   15   17
CONECT   14   67   68   69
CONECT   15   16
CONECT   16   70   71   72
CONECT   17   18   19   73
CONECT   18   74
CONECT   19   20   21   75
CONECT   20   76   77   78
CONECT   22   23   24   79
CONECT   23   80   81   82
CONECT   24   25   37   83
CONECT   25   26
CONECT   26   27   35   84
CONECT   27   28
CONECT   28   29   30   85
CONECT   29   86   87   88
CONECT   30   31   89   90
CONECT   31   32   35   91
CONECT   32   33   34
CONECT   33   92   93   94
CONECT   34   95   96   97
CONECT   35   36   98
CONECT   36   99
CONECT   37   38   39   41
CONECT   38  100  101  102
CONECT   39   40
CONECT   40  103  104  105
CONECT   41   42  106  107
CONECT   42   43   44  108
CONECT   43  109  110  111
CONECT   44   45   45   46
CONECT   46   47   48  112
CONECT   47  113  114  115
CONECT   48   49   50  116
CONECT   49  117
CONECT   50   51   52
CONECT   51  118  119  120
CONECT   52  121
END

HMDB0015342
     RDKit          3D
Clarithromycin
121123  0  0  0  0  0  0  0  0999 V2000
   -6.0305   -2.3187   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -1.3332   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -1.9060    0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2684   -0.9849    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    0.2729    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.0979    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.7444   -0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294   -0.1283   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.1295    0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4412    2.5000    0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.3082   -0.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7817    4.2963   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    5.7033   -0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5033    6.6036   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    5.6891    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    6.8254    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    6.0665   -0.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3098    7.3086   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    5.0062   -0.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4571    4.3369   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    4.0221    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    0.3373    1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2678    1.2597    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.8872    0.8553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0966   -0.5792    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -1.0019   -1.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4500   -1.7539   -1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -1.1496   -0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7607   -0.9859    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    0.1706   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.1975   -2.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9374    1.3567   -3.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    1.2531   -4.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.4576   -4.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.1899   -1.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3683    0.2682   -2.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -1.9074    1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1037   -1.8878    2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -1.6774    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -2.5164    3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -3.2976    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -3.6578    0.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0856   -4.2134   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -4.7608    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -5.7201    1.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -4.6304    1.9682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7738   -5.9812    2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -4.2654    0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9092   -5.4238    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -3.1740    1.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2225   -2.6963    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063   -3.5861    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.8211   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -2.6438   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144   -3.1719   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001   -0.4235   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955   -1.0275    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -2.2923   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.7301   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    0.3380   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -1.1371   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.2066   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    1.0963   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    2.8041   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    4.0350   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    4.2806   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    6.9873   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    6.0109   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    7.4591   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    7.2875    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    6.6194    2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    7.6483    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    5.9983   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    8.0265   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    5.4683    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    5.1200   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    4.0947   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    3.4760   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    0.1348    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.7187    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    2.1572    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.5369    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.4037    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -1.5780   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.7964   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.0177    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -1.8868    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.1049    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    0.2282   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    1.0000   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.7327   -3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    1.7634   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.7359   -5.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    0.1850   -4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    1.9964   -5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.4755   -4.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    2.1067   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.1371   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.6138   -3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.1399    3.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -1.7686    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -2.9049    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -2.1346    4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -3.5641    3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -2.4748    4.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -3.2414    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -4.0783    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.8233    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -3.4763   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -5.1980   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -4.3361   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -3.8973    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -6.7190    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -5.9151    3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -6.3787    3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -3.9512   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   -5.1716   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -3.5462    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -2.1346    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -1.9758    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -3.9451    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-O-Methylerythromycin	ChEBI
6-O-Methylerythromycin a	ChEBI
CLA	ChEBI
Clarithromycina	ChEBI
Clarithromycine	ChEBI
Clarithromycinum	ChEBI
CAM	Kegg
Biaxin	Kegg
Clathromycin	HMDB

Chemical Formula

C₃₈H₆₉NO₁₃

Average Molecular Weight

747.9534

Monoisotopic Molecular Weight

747.476891299

IUPAC Name

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

Traditional Name

clarithromycin

CAS Registry Number

81103-11-9

SMILES

[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC

InChI Identifier

InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

macrolide antibiotic (CHEBI:3732 )
Macrolides and lactone polyketides (C06912 )
Macrolides and lactone polyketides (LMPK04000014 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015342)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Clarithromycin Action Pathway (PathBank: SMP0000248)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	217 - 220 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.22 g/L	Not Available
LogP	1.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3.18	ALOGPS
logP	3.24	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	182.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	190.79 m³·mol⁻¹	ChemAxon
Polarizability	82.03 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]+	260.844	30932474
DeepCCS	[M-H]-	259.12	30932474
DeepCCS	[M-2H]-	293.152	30932474
DeepCCS	[M+Na]+	267.095	30932474
AllCCS	[M+H]+	262.1	32859911
AllCCS	[M+H-H2O]+	261.7	32859911
AllCCS	[M+NH4]+	262.5	32859911
AllCCS	[M+Na]+	262.6	32859911
AllCCS	[M-H]-	257.3	32859911
AllCCS	[M+Na-2H]-	263.1	32859911
AllCCS	[M+HCOO]-	269.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clarithromycin	[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC	3289.2	Standard polar	33892256
Clarithromycin	[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC	4287.4	Standard non polar	33892256
Clarithromycin	[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC	4361.6	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 - Clarithromycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-9300001400-8ddb13caa7b59734cac3	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clarithromycin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin LC-ESI-qTof , Positive-QTOF	splash10-00di-0000001900-bcb836ce99019295a00e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin LC-ESI-QTOF , positive-QTOF	splash10-0a4i-3900020000-7d6e24fdb4aaa06a54bd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin LC-ESI-QTOF , positive-QTOF	splash10-0005-0300060900-61dad109d1b621f69b3b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900020000-0595f7fefa3c09c779d2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-8a6bb2526f5f15604524	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-5d02e103d637084e4b49	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin LC-ESI-QTOF , positive-QTOF	splash10-0002-0000000900-9b3927ca525e74f19cec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin , positive-QTOF	splash10-052e-0800070900-da3f6b9dcca7ec506f23	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin , positive-QTOF	splash10-00di-0000001900-bcb836ce99019295a00e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 20V, Positive-QTOF	splash10-0002-0200040900-ca04935f6c3a52f17369	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 40V, Positive-QTOF	splash10-0a4i-0900000000-6b0c47c949cb23089c21	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 30V, Positive-QTOF	splash10-0a4i-0900040000-4a5d033db1e2f989eee5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 20V, Positive-QTOF	splash10-0005-0300060900-59e73d191a2d558438b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin -1V, Positive-QTOF	splash10-0a4i-3900020000-52cbad45725b727aa4b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 30V, Positive-QTOF	splash10-0a4i-0900020000-7b70971bda99bd0db235	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 50V, Positive-QTOF	splash10-0a4i-0900000000-7f1575d7e6a373b361fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 40V, Positive-QTOF	splash10-0a4i-0900000000-8a6bb2526f5f15604524	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 10V, Positive-QTOF	splash10-0002-0000000900-2db40ce38ba4bcb1523a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clarithromycin 20V, Positive-QTOF	splash10-0002-0200040900-a222edad701776c415fe	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clarithromycin 10V, Positive-QTOF	splash10-007p-0200290400-ea1b10169d5cb8d3a99c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clarithromycin 20V, Positive-QTOF	splash10-008c-2300980000-08aed3202f839308fd45	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clarithromycin 40V, Positive-QTOF	splash10-0006-9213400000-e5ee8e3786d5d3c1b832	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clarithromycin 10V, Negative-QTOF	splash10-009b-0600260900-82052f5649a07c756b41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clarithromycin 20V, Negative-QTOF	splash10-001r-1201292200-3a390006f1be16000522	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clarithromycin 40V, Negative-QTOF	splash10-0a4i-4500891100-eff2201573b91588fda9	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Clarithromycin Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01211	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01211	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01211

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10342604

KEGG Compound ID

C06912

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clarithromycin

METLIN ID

Not Available

PubChem Compound

84029

PDB ID

Not Available

ChEBI ID

3732

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

Authors unspecified: Clarithromycin. Tuberculosis (Edinb). 2008 Mar;88(2):92-5. doi: 10.1016/S1472-9792(08)70005-2. [PubMed:18486039 ]
Zuckerman JM, Qamar F, Bono BR: Macrolides, ketolides, and glycylcyclines: azithromycin, clarithromycin, telithromycin, tigecycline. Infect Dis Clin North Am. 2009 Dec;23(4):997-1026, ix-x. doi: 10.1016/j.idc.2009.06.013. [PubMed:19909895 ]
Piscitelli SC, Danziger LH, Rodvold KA: Clarithromycin and azithromycin: new macrolide antibiotics. Clin Pharm. 1992 Feb;11(2):137-52. [PubMed:1312921 ]
Peters DH, Clissold SP: Clarithromycin. A review of its antimicrobial activity, pharmacokinetic properties and therapeutic potential. Drugs. 1992 Jul;44(1):117-64. [PubMed:1379907 ]
Stephenson GA, Stowell JG, Toma PH, Pfeiffer RR, Byrn SR: Solid-state investigations of erythromycin A dihydrate: structure, NMR spectroscopy, and hygroscopicity. J Pharm Sci. 1997 Nov;86(11):1239-44. [PubMed:9383733 ]
Malhotra-Kumar S, Lammens C, Coenen S, Van Herck K, Goossens H: Effect of azithromycin and clarithromycin therapy on pharyngeal carriage of macrolide-resistant streptococci in healthy volunteers: a randomised, double-blind, placebo-controlled study. Lancet. 2007 Feb 10;369(9560):482-90. [PubMed:17292768 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Zuckerman JM, Qamar F, Bono BR: Macrolides, ketolides, and glycylcyclines: azithromycin, clarithromycin, telithromycin, tigecycline. Infect Dis Clin North Am. 2009 Dec;23(4):997-1026, ix-x. doi: 10.1016/j.idc.2009.06.013. [PubMed:19909895 ]
Authors unspecified: Clarithromycin. Tuberculosis (Edinb). 2008 Mar;88(2):92-5. doi: 10.1016/S1472-9792(08)70005-2. [PubMed:18486039 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Williams JA, Ring BJ, Cantrell VE, Jones DR, Eckstein J, Ruterbories K, Hamman MA, Hall SD, Wrighton SA: Comparative metabolic capabilities of CYP3A4, CYP3A5, and CYP3A7. Drug Metab Dispos. 2002 Aug;30(8):883-91. [PubMed:12124305 ]

Enzyme Details

2. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 3A5

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

Enzyme Details

4. Cytochrome P450 3A7

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A7
Uniprot ID:: P24462
Molecular weight:: 57525.03

Enzyme Details

5. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Polli JW, Wring SA, Humphreys JE, Huang L, Morgan JB, Webster LO, Serabjit-Singh CS: Rational use of in vitro P-glycoprotein assays in drug discovery. J Pharmacol Exp Ther. 2001 Nov;299(2):620-8. [PubMed:11602674 ]
Wang EJ, Casciano CN, Clement RP, Johnson WW: Active transport of fluorescent P-glycoprotein substrates: evaluation as markers and interaction with inhibitors. Biochem Biophys Res Commun. 2001 Nov 30;289(2):580-5. [PubMed:11716514 ]
Egashira K, Ohtani H, Itoh S, Koyabu N, Tsujimoto M, Murakami H, Sawada Y: Inhibitory effects of pomelo on the metabolism of tacrolimus and the activities of CYP3A4 and P-glycoprotein. Drug Metab Dispos. 2004 Aug;32(8):828-33. [PubMed:15258108 ]
Authors unspecified: Clarithromycin. Tuberculosis (Edinb). 2008 Mar;88(2):92-5. doi: 10.1016/S1472-9792(08)70005-2. [PubMed:18486039 ]
Dey S, Gunda S, Mitra AK: Pharmacokinetics of erythromycin in rabbit corneas after single-dose infusion: role of P-glycoprotein as a barrier to in vivo ocular drug absorption. J Pharmacol Exp Ther. 2004 Oct;311(1):246-55. Epub 2004 Jun 2. [PubMed:15175422 ]

Enzyme Details

2. Solute carrier family 22 member 7

General function:: Involved in transmembrane transport
Specific function:: Mediates sodium-independent multispecific organic anion transport. Transport of prostaglandin E2, prostaglandin F2, tetracycline, bumetanide, estrone sulfate, glutarate, dehydroepiandrosterone sulfate, allopurinol, 5-fluorouracil, paclitaxel, L-ascorbic acid, salicylate, ethotrexate, and alpha- ketoglutarate
Gene Name:: SLC22A7
Uniprot ID:: Q9Y694
Molecular weight:: 60025.0

References

Kobayashi Y, Sakai R, Ohshiro N, Ohbayashi M, Kohyama N, Yamamoto T: Possible involvement of organic anion transporter 2 on the interaction of theophylline with erythromycin in the human liver. Drug Metab Dispos. 2005 May;33(5):619-22. Epub 2005 Feb 11. [PubMed:15708966 ]

Showing metabocard for Clarithromycin (HMDB0015342)

MOL for HMDB0015342 (Clarithromycin)

3D MOL for HMDB0015342 (Clarithromycin)

3D SDF for HMDB0015342 (Clarithromycin)

3D-SDF for HMDB0015342 (Clarithromycin)

PDB for HMDB0015342 (Clarithromycin)

3D PDB for HMDB0015342 (Clarithromycin)

SMILES for HMDB0015342 (Clarithromycin)

INCHI for HMDB0015342 (Clarithromycin)

Structure for HMDB0015342 (Clarithromycin)

3D Structure for HMDB0015342 (Clarithromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

Transporters

References

References