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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:12:55 UTC

Update Date

2021-09-14 15:44:41 UTC

HMDB ID

HMDB0061019

Secondary Accession Numbers

HMDB61019

Metabolite Identification

Common Name

14-hydroxyclarithromycin

Description

14-hydroxyclarithromycin 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          

 53 55  0  0  0  0            999 V2000
   -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
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  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
   -7.2427    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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  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
    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  2  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  1  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
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -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  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  2  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
   -7.1447    0.0000    0.0000 O   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
   -6.7124    2.8377    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
   -2.8579    0.8250    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 18 16  1  0  0  0  0
 19  2  1  6  0  0  0
 19 15  1  0  0  0  0
 20  3  1  1  0  0  0
 21  4  1  6  0  0  0
 22  5  1  1  0  0  0
 23  6  1  0  0  0  0
 24  7  1  6  0  0  0
 25 15  1  0  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 25  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 24  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  6  0  0  0
 34 22  1  0  0  0  0
 35 28  1  0  0  0  0
 36  8  1  6  0  0  0
 36 17  1  0  0  0  0
 36 31  1  0  0  0  0
 37  9  1  6  0  0  0
 37 16  1  0  0  0  0
 37 32  1  0  0  0  0
 38 10  1  6  0  0  0
 38 30  1  0  0  0  0
 38 33  1  0  0  0  0
 39 11  1  0  0  0  0
 39 12  1  0  0  0  0
 25 39  1  6  0  0  0
 40 23  1  0  0  0  0
 41 27  2  0  0  0  0
 28 42  1  1  0  0  0
 30 43  1  1  0  0  0
 31 44  1  1  0  0  0
 45 34  2  0  0  0  0
 38 46  1  1  0  0  0
 47 13  1  0  0  0  0
 36 47  1  1  0  0  0
 48 14  1  0  0  0  0
 37 48  1  1  0  0  0
 49 19  1  0  0  0  0
 49 35  1  0  0  0  0
 50 24  1  0  0  0  0
 50 26  1  0  0  0  0
 26 51  1  1  0  0  0
 29 51  1  6  0  0  0
 52 33  1  0  0  0  0
 52 34  1  0  0  0  0
 32 53  1  6  0  0  0
 35 53  1  6  0  0  0
M  END

HMDB0061019
     RDKit          3D
14-hydroxyclarithromycin
122124  0  0  0  0  0  0  0  0999 V2000
    0.4898    8.2818    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    6.9749    1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    6.0966    0.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2584    6.0921    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    4.7288    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    3.6541    0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2244    2.7780   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.4325   -0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5863    0.7111   -1.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9745    1.3647   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -0.7336   -1.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0495   -1.0955   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -1.7991   -0.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9407   -3.0368   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -3.1392   -0.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8720   -2.0868   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -3.3251    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -2.3413    1.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5941   -1.8494    2.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -1.5992    3.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066   -2.8891    2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.2187    0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1549   -0.5743    1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -1.6361   -2.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9009   -0.9727   -3.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.3791   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -1.5601   -3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -2.6191   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -3.8203   -1.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8040   -3.8881   -3.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -4.2839   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -5.3046   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -3.6585   -0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646   -4.7202   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.6804    0.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1783   -1.3352   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -2.8165    1.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4399   -3.7270    2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -3.4645    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.5367    2.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5030   -0.9088    2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.0497    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -0.1394    3.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -0.7660    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.4401    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.3124    2.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.9773    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5355    2.1890    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    4.3700   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    5.2571   -1.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6915    5.4941   -2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    6.5421   -0.4363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4710    7.2144   -1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    8.8423    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    8.7977    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    8.4463    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    5.8466    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    5.3783    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    7.1112    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    4.8480    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    4.5295    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    3.1575    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    1.3730    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    1.1469   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    2.1955   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    1.7743   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.6587   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -1.0670   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -2.1019    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655   -4.1221   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -2.5014   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -1.2231   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -1.7836   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -4.3765    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947   -3.1942    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.9231    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.4236    3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252   -1.6355    4.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.5972    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -2.6722    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716   -2.9454    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -3.8985    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.4901    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.2113    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.5675   -4.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.9360   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0097   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -1.0072   -4.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -2.2674   -4.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.8991   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.0303   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -2.9093   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -4.5949   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -3.2446   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -3.9284   -4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -4.9345   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -3.0847   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -4.2485   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -5.3300   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -5.3806   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.7876    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -1.4307   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -3.6063    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -4.7908    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -3.4850    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -3.2085    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -2.0062    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -1.6711    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.5153    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215   -0.5753    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    0.7766    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53122  1  0
M  END


  Mrv0541 07091309122D          

 53 55  0  0  0  0            999 V2000
   -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
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  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
   -7.2427    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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  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
    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
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   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 18 16  1  0  0  0  0
 19  2  1  6  0  0  0
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 20  3  1  1  0  0  0
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 40 23  1  0  0  0  0
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 47 13  1  0  0  0  0
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 32 53  1  6  0  0  0
 35 53  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061019

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1

> <INCHI_KEY>
BLPFDXNVUDZBII-KNPZYKNQSA-N

> <FORMULA>
C38H69NO14

> <MOLECULAR_WEIGHT>
763.9528

> <EXACT_MASS>
763.471805921

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
81.95335943236088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

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

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.086658014

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.902040409066515

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.425077264282912

> <JCHEM_PKA_STRONGEST_BASIC>
8.38097357234179

> <JCHEM_POLAR_SURFACE_AREA>
203.13999999999993

> <JCHEM_REFRACTIVITY>
192.22680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061019
     RDKit          3D
14-hydroxyclarithromycin
122124  0  0  0  0  0  0  0  0999 V2000
    0.4898    8.2818    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    6.9749    1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    6.0966    0.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2584    6.0921    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    4.7288    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    3.6541    0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2244    2.7780   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.4325   -0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5863    0.7111   -1.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9745    1.3647   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -0.7336   -1.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0495   -1.0955   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -1.7991   -0.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9407   -3.0368   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -3.1392   -0.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8720   -2.0868   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -3.3251    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -2.3413    1.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5941   -1.8494    2.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -1.5992    3.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066   -2.8891    2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.2187    0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1549   -0.5743    1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -1.6361   -2.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9009   -0.9727   -3.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.3791   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -1.5601   -3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -2.6191   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -3.8203   -1.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8040   -3.8881   -3.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -4.2839   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -5.3046   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -3.6585   -0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646   -4.7202   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.6804    0.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1783   -1.3352   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -2.8165    1.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4399   -3.7270    2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -3.4645    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.5367    2.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5030   -0.9088    2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.0497    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -0.1394    3.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -0.7660    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.4401    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.3124    2.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.9773    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5355    2.1890    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    4.3700   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    5.2571   -1.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6915    5.4941   -2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    6.5421   -0.4363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4710    7.2144   -1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    8.8423    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    8.7977    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    8.4463    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    5.8466    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    5.3783    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    7.1112    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9575    4.5295    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3402    1.3730    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    1.1469   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    2.1955   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    1.7743   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.6587   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -1.0670   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -2.1019    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655   -4.1221   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -2.5014   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -1.2231   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -1.7836   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -4.3765    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947   -3.1942    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.9231    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.4236    3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252   -1.6355    4.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.5972    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -2.6722    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716   -2.9454    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -3.8985    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.4901    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.2113    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.5675   -4.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.9360   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0097   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -1.0072   -4.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -2.2674   -4.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.8991   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.0303   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -2.9093   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -4.5949   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -3.2446   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -3.9284   -4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -4.9345   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -3.0847   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -4.2485   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -5.3300   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -5.3806   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.7876    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -1.4307   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -3.6063    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -4.7908    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -3.4850    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -3.2085    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -2.0062    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -1.6711    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.5153    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215   -0.5753    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    0.7766    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    0.7829    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    0.2939   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    2.8096   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.8410   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    2.7007    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    4.8240   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    4.4829   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    5.8408   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    6.1038   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    7.1334   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    7.4920   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
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 53122  1  0
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      -8.633   4.451   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.671   2.310   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     -13.520   3.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.958  -0.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.291   7.875   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     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   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     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.967   3.681   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.530   5.297   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.484  -2.043   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.808   7.607   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   36                                                            
CONECT    9   37                                                            
CONECT   10   38                                                            
CONECT   11   39                                                            
CONECT   12   39                                                            
CONECT   13   47                                                            
CONECT   14   48                                                            
CONECT   15   19   25                                                       
CONECT   16   18   37                                                       
CONECT   17   26   36                                                       
CONECT   18    1   16   27                                                  
CONECT   19    2   15   49                                                  
CONECT   20    3   27   30                                                  
CONECT   21    4   29   32                                                  
CONECT   22    5   29   34                                                  
CONECT   23    6   33   40                                                  
CONECT   24    7   31   50                                                  
CONECT   25   15   28   39                                                  
CONECT   26   17   50   51                                                  
CONECT   27   18   20   41                                                  
CONECT   28   25   35   42                                                  
CONECT   29   21   22   51                                                  
CONECT   30   20   38   43                                                  
CONECT   31   24   36   44                                                  
CONECT   32   21   37   53                                                  
CONECT   33   23   38   52                                                  
CONECT   34   22   45   52                                                  
CONECT   35   28   49   53                                                  
CONECT   36    8   17   31   47                                             
CONECT   37    9   16   32   48                                             
CONECT   38   10   30   33   46                                             
CONECT   39   11   12   25                                                  
CONECT   40   23                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   34                                                            
CONECT   46   38                                                            
CONECT   47   13   36                                                       
CONECT   48   14   37                                                       
CONECT   49   19   35                                                       
CONECT   50   24   26                                                       
CONECT   51   26   29                                                       
CONECT   52   33   34                                                       
CONECT   53   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0061019
HETATM    1  C1  UNL     1       0.490   8.282   1.499  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.862   6.975   1.360  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.109   6.097   0.945  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.258   6.092   1.914  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.579   4.729   0.886  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.371   3.654   0.367  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.224   2.778  -0.487  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.205   1.432  -0.118  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.586   0.711  -1.172  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.975   1.365  -1.100  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.707  -0.734  -1.140  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.050  -1.096  -1.128  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.543  -1.799  -0.100  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.941  -3.037  -0.677  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.255  -3.139  -0.972  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.872  -2.087  -1.841  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.026  -3.325   0.325  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.519  -2.341   1.305  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.594  -1.849   2.127  1.00  0.00           N  
HETATM   20  C15 UNL     1      -5.114  -1.599   3.497  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.607  -2.889   2.280  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.685  -1.219   0.699  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.155  -0.574   1.811  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.002  -1.636  -2.109  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.901  -0.973  -3.097  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.864  -2.379  -2.898  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.562  -1.560  -3.754  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.812  -2.619  -1.325  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.361  -3.820  -1.889  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.804  -3.888  -3.317  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.535  -4.284  -1.076  1.00  0.00           C  
HETATM   32  O7  UNL     1       2.341  -5.305  -0.440  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.835  -3.659  -0.979  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.965  -4.720  -1.082  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.154  -2.680   0.084  1.00  0.00           C  
HETATM   36  O8  UNL     1       4.178  -1.335  -0.393  1.00  0.00           O  
HETATM   37  C28 UNL     1       3.591  -2.816   1.423  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.440  -3.727   2.321  1.00  0.00           C  
HETATM   39  O9  UNL     1       2.362  -3.465   1.357  1.00  0.00           O  
HETATM   40  C30 UNL     1       3.317  -1.537   2.189  1.00  0.00           C  
HETATM   41  C31 UNL     1       4.503  -0.909   2.815  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.382  -0.050   2.010  1.00  0.00           C  
HETATM   43  O10 UNL     1       4.044  -0.139   3.904  1.00  0.00           O  
HETATM   44  O11 UNL     1       2.332  -0.766   1.668  1.00  0.00           O  
HETATM   45  C33 UNL     1       1.832   0.440   1.521  1.00  0.00           C  
HETATM   46  O12 UNL     1       1.475   1.312   2.392  1.00  0.00           O  
HETATM   47  C34 UNL     1       1.599   0.977   0.118  1.00  0.00           C  
HETATM   48  C35 UNL     1       2.536   2.189   0.041  1.00  0.00           C  
HETATM   49  O13 UNL     1      -1.379   4.370  -0.316  1.00  0.00           O  
HETATM   50  C36 UNL     1      -0.814   5.257  -1.211  1.00  0.00           C  
HETATM   51  C37 UNL     1      -1.691   5.494  -2.419  1.00  0.00           C  
HETATM   52  C38 UNL     1      -0.553   6.542  -0.436  1.00  0.00           C  
HETATM   53  O14 UNL     1       0.471   7.214  -1.100  1.00  0.00           O  
HETATM   54  H1  UNL     1       1.412   8.842   1.840  1.00  0.00           H  
HETATM   55  H2  UNL     1       0.165   8.798   0.573  1.00  0.00           H  
HETATM   56  H3  UNL     1      -0.227   8.446   2.343  1.00  0.00           H  
HETATM   57  H4  UNL     1      -0.862   5.847   2.923  1.00  0.00           H  
HETATM   58  H5  UNL     1      -2.048   5.378   1.681  1.00  0.00           H  
HETATM   59  H6  UNL     1      -1.715   7.111   1.870  1.00  0.00           H  
HETATM   60  H7  UNL     1       1.378   4.848   0.112  1.00  0.00           H  
HETATM   61  H8  UNL     1       0.958   4.530   1.895  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.794   3.158   1.262  1.00  0.00           H  
HETATM   63  H10 UNL     1      -0.340   1.373   0.843  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.197   1.147  -2.142  1.00  0.00           H  
HETATM   65  H12 UNL     1      -2.105   2.196  -1.822  1.00  0.00           H  
HETATM   66  H13 UNL     1      -2.193   1.774  -0.092  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.791   0.659  -1.321  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.369  -1.067  -0.087  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.797  -2.102   0.685  1.00  0.00           H  
HETATM   70  H17 UNL     1      -4.366  -4.122  -1.525  1.00  0.00           H  
HETATM   71  H18 UNL     1      -5.218  -2.501  -2.838  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.242  -1.223  -2.078  1.00  0.00           H  
HETATM   73  H20 UNL     1      -5.859  -1.784  -1.368  1.00  0.00           H  
HETATM   74  H21 UNL     1      -4.838  -4.376   0.639  1.00  0.00           H  
HETATM   75  H22 UNL     1      -6.095  -3.194   0.054  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.857  -2.923   2.023  1.00  0.00           H  
HETATM   77  H24 UNL     1      -4.459  -2.424   3.823  1.00  0.00           H  
HETATM   78  H25 UNL     1      -6.025  -1.635   4.142  1.00  0.00           H  
HETATM   79  H26 UNL     1      -4.681  -0.597   3.598  1.00  0.00           H  
HETATM   80  H27 UNL     1      -7.526  -2.672   1.693  1.00  0.00           H  
HETATM   81  H28 UNL     1      -6.972  -2.945   3.350  1.00  0.00           H  
HETATM   82  H29 UNL     1      -6.204  -3.899   2.067  1.00  0.00           H  
HETATM   83  H30 UNL     1      -4.292  -0.490   0.145  1.00  0.00           H  
HETATM   84  H31 UNL     1      -2.621   0.211   1.642  1.00  0.00           H  
HETATM   85  H32 UNL     1       1.022  -1.567  -4.042  1.00  0.00           H  
HETATM   86  H33 UNL     1       1.925  -0.936  -2.670  1.00  0.00           H  
HETATM   87  H34 UNL     1       0.658   0.010  -3.459  1.00  0.00           H  
HETATM   88  H35 UNL     1      -0.884  -1.007  -4.454  1.00  0.00           H  
HETATM   89  H36 UNL     1      -2.129  -2.267  -4.442  1.00  0.00           H  
HETATM   90  H37 UNL     1      -2.309  -0.899  -3.347  1.00  0.00           H  
HETATM   91  H38 UNL     1       1.609  -2.030  -0.837  1.00  0.00           H  
HETATM   92  H39 UNL     1       0.158  -2.909  -0.435  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.527  -4.595  -1.865  1.00  0.00           H  
HETATM   94  H41 UNL     1       2.625  -3.245  -3.605  1.00  0.00           H  
HETATM   95  H42 UNL     1       0.988  -3.928  -4.063  1.00  0.00           H  
HETATM   96  H43 UNL     1       2.252  -4.934  -3.403  1.00  0.00           H  
HETATM   97  H44 UNL     1       4.011  -3.085  -1.950  1.00  0.00           H  
HETATM   98  H45 UNL     1       5.932  -4.248  -0.950  1.00  0.00           H  
HETATM   99  H46 UNL     1       4.838  -5.330  -1.970  1.00  0.00           H  
HETATM  100  H47 UNL     1       4.799  -5.381  -0.189  1.00  0.00           H  
HETATM  101  H48 UNL     1       5.293  -2.788   0.239  1.00  0.00           H  
HETATM  102  H49 UNL     1       4.519  -1.431  -1.339  1.00  0.00           H  
HETATM  103  H50 UNL     1       4.212  -3.606   3.378  1.00  0.00           H  
HETATM  104  H51 UNL     1       4.298  -4.791   2.061  1.00  0.00           H  
HETATM  105  H52 UNL     1       5.503  -3.485   2.153  1.00  0.00           H  
HETATM  106  H53 UNL     1       1.746  -3.209   2.074  1.00  0.00           H  
HETATM  107  H54 UNL     1       2.824  -2.006   3.129  1.00  0.00           H  
HETATM  108  H55 UNL     1       5.175  -1.671   3.321  1.00  0.00           H  
HETATM  109  H56 UNL     1       6.043   0.515   2.744  1.00  0.00           H  
HETATM  110  H57 UNL     1       6.122  -0.575   1.384  1.00  0.00           H  
HETATM  111  H58 UNL     1       4.861   0.777   1.468  1.00  0.00           H  
HETATM  112  H59 UNL     1       3.837   0.783   3.674  1.00  0.00           H  
HETATM  113  H60 UNL     1       1.992   0.294  -0.642  1.00  0.00           H  
HETATM  114  H61 UNL     1       2.198   2.810  -0.790  1.00  0.00           H  
HETATM  115  H62 UNL     1       3.568   1.841  -0.236  1.00  0.00           H  
HETATM  116  H63 UNL     1       2.636   2.701   0.995  1.00  0.00           H  
HETATM  117  H64 UNL     1       0.145   4.824  -1.579  1.00  0.00           H  
HETATM  118  H65 UNL     1      -2.080   4.483  -2.716  1.00  0.00           H  
HETATM  119  H66 UNL     1      -1.088   5.841  -3.261  1.00  0.00           H  
HETATM  120  H67 UNL     1      -2.588   6.104  -2.206  1.00  0.00           H  
HETATM  121  H68 UNL     1      -1.486   7.133  -0.401  1.00  0.00           H  
HETATM  122  H69 UNL     1       0.128   7.492  -1.983  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    5   52
CONECT    4   57   58   59
CONECT    5    6   60   61
CONECT    6    7   49   62
CONECT    7    8
CONECT    8    9   47   63
CONECT    9   10   11   64
CONECT   10   65   66   67
CONECT   11   12   24   68
CONECT   12   13
CONECT   13   14   22   69
CONECT   14   15
CONECT   15   16   17   70
CONECT   16   71   72   73
CONECT   17   18   74   75
CONECT   18   19   22   76
CONECT   19   20   21
CONECT   20   77   78   79
CONECT   21   80   81   82
CONECT   22   23   83
CONECT   23   84
CONECT   24   25   26   28
CONECT   25   85   86   87
CONECT   26   27
CONECT   27   88   89   90
CONECT   28   29   91   92
CONECT   29   30   31   93
CONECT   30   94   95   96
CONECT   31   32   32   33
CONECT   33   34   35   97
CONECT   34   98   99  100
CONECT   35   36   37  101
CONECT   36  102
CONECT   37   38   39   40
CONECT   38  103  104  105
CONECT   39  106
CONECT   40   41   44  107
CONECT   41   42   43  108
CONECT   42  109  110  111
CONECT   43  112
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  113
CONECT   48  114  115  116
CONECT   49   50
CONECT   50   51   52  117
CONECT   51  118  119  120
CONECT   52   53  121
CONECT   53  122
END

HMDB0061019
     RDKit          3D
14-hydroxyclarithromycin
122124  0  0  0  0  0  0  0  0999 V2000
    0.4898    8.2818    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    6.9749    1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    6.0966    0.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2584    6.0921    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    4.7288    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    3.6541    0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2244    2.7780   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.4325   -0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5863    0.7111   -1.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9745    1.3647   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -0.7336   -1.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0495   -1.0955   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -1.7991   -0.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9407   -3.0368   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -3.1392   -0.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8720   -2.0868   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -3.3251    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -2.3413    1.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5941   -1.8494    2.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -1.5992    3.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066   -2.8891    2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.2187    0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1549   -0.5743    1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -1.6361   -2.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9009   -0.9727   -3.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.3791   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -1.5601   -3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -2.6191   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -3.8203   -1.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8040   -3.8881   -3.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -4.2839   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -5.3046   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -3.6585   -0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646   -4.7202   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.6804    0.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1783   -1.3352   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -2.8165    1.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4399   -3.7270    2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -3.4645    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.5367    2.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5030   -0.9088    2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.0497    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -0.1394    3.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -0.7660    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.4401    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.3124    2.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.9773    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5355    2.1890    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    4.3700   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    5.2571   -1.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6915    5.4941   -2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    6.5421   -0.4363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4710    7.2144   -1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    8.8423    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    8.7977    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    8.4463    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    5.8466    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    5.3783    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    7.1112    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    4.8480    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    4.5295    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    3.1575    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    1.3730    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    1.1469   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    2.1955   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    1.7743   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.6587   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -1.0670   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -2.1019    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655   -4.1221   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -2.5014   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -1.2231   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -1.7836   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -4.3765    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947   -3.1942    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.9231    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.4236    3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252   -1.6355    4.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.5972    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -2.6722    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716   -2.9454    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -3.8985    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.4901    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.2113    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.5675   -4.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.9360   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0097   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -1.0072   -4.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -2.2674   -4.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.8991   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.0303   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -2.9093   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -4.5949   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -3.2446   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -3.9284   -4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -4.9345   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -3.0847   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -4.2485   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -5.3300   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -5.3806   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.7876    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -1.4307   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -3.6063    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -4.7908    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -3.4850    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -3.2085    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -2.0062    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -1.6711    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.5153    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215   -0.5753    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    0.7766    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    0.7829    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    0.2939   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    2.8096   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.8410   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    2.7007    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    4.8240   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    4.4829   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    5.8408   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    6.1038   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    7.1334   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    7.4920   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 15 17  1  0
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 19 21  1  0
 18 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  6
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 24 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
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 37 38  1  0
 37 39  1  6
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  6 49  1  0
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 47  8  1  0
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  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
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 35101  1  1
 36102  1  0
 38103  1  0
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 38105  1  0
 39106  1  0
 40107  1  1
 41108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 47113  1  6
 48114  1  0
 48115  1  0
 48116  1  0
 50117  1  6
 51118  1  0
 51119  1  0
 51120  1  0
 52121  1  1
 53122  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Hydroxy-6-O-methylerythromycin	HMDB
14-Hydroxy-6-0-methylerthromycin a	HMDB
14-Hydroxyclarithromycin, (14R)-isomer	HMDB
14-OH-Clarithromycin	HMDB
14-Hydroxyclarithromycin, (14S)-isomer	HMDB

Chemical Formula

C₃₈H₆₉NO₁₄

Average Molecular Weight

763.9528

Monoisotopic Molecular Weight

763.471805921

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1

InChI Key

BLPFDXNVUDZBII-KNPZYKNQSA-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

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061019)
Liver (HMDB: HMDB0061019)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061019)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061019)

Cellular substructure

Cytoplasm (HMDB: HMDB0061019)
Membrane (HMDB: HMDB0061019)

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	0.49 g/L	ALOGPS
logP	2.44	ALOGPS
logP	2.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.43	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	203.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	192.23 m³·mol⁻¹	ChemAxon
Polarizability	81.95 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]+	260.054	30932474
DeepCCS	[M-H]-	258.367	30932474
DeepCCS	[M-2H]-	292.399	30932474
DeepCCS	[M+Na]+	266.177	30932474
AllCCS	[M+H]+	265.1	32859911
AllCCS	[M+H-H2O]+	264.7	32859911
AllCCS	[M+NH4]+	265.4	32859911
AllCCS	[M+Na]+	265.4	32859911
AllCCS	[M-H]-	262.7	32859911
AllCCS	[M+Na-2H]-	268.6	32859911
AllCCS	[M+HCOO]-	275.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
14-hydroxyclarithromycin	CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O	3339.3	Standard polar	33892256
14-hydroxyclarithromycin	CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O	4365.1	Standard non polar	33892256
14-hydroxyclarithromycin	CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O	4494.0	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 - 14-hydroxyclarithromycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9200000700-ad2e60c83f8e99d1eef4	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxyclarithromycin GC-MS (TBDMS_1_7) - 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 - 14-hydroxyclarithromycin 10V, Positive-QTOF	splash10-052s-0100294600-1b4f10429831abba5546	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 20V, Positive-QTOF	splash10-052s-0300892100-588a4888f1d6d44d8692	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 40V, Positive-QTOF	splash10-052k-9400880000-d339383371f455752187	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 10V, Negative-QTOF	splash10-03dr-0500033900-6bc116d632844549ab75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 20V, Negative-QTOF	splash10-0a71-0300394500-e1405cd8c1707f750dbb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 40V, Negative-QTOF	splash10-05fr-8400931100-1acaf1c362f87a513ecb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 10V, Negative-QTOF	splash10-03di-0000001900-ab6d1b3903c98aea7527	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 20V, Negative-QTOF	splash10-000f-4800033900-d85968b75f17ff653917	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 40V, Negative-QTOF	splash10-056r-6900022400-92586a816d832f999526	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 10V, Positive-QTOF	splash10-03di-0000000900-345a01928330722fdfbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 20V, Positive-QTOF	splash10-0abi-1400052900-2c9730d825f51e5be67f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxyclarithromycin 40V, Positive-QTOF	splash10-0btd-5900010000-6a9aa6cd465f44958363	2021-09-22	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

84020

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 14-hydroxyclarithromycin (HMDB0061019)

MOL for HMDB0061019 (14-hydroxyclarithromycin)

3D MOL for HMDB0061019 (14-hydroxyclarithromycin)

3D SDF for HMDB0061019 (14-hydroxyclarithromycin)

3D-SDF for HMDB0061019 (14-hydroxyclarithromycin)

PDB for HMDB0061019 (14-hydroxyclarithromycin)

3D PDB for HMDB0061019 (14-hydroxyclarithromycin)

SMILES for HMDB0061019 (14-hydroxyclarithromycin)

INCHI for HMDB0061019 (14-hydroxyclarithromycin)

Structure for HMDB0061019 (14-hydroxyclarithromycin)

3D Structure for HMDB0061019 (14-hydroxyclarithromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra