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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:57:30 UTC

Update Date

2019-07-23 07:15:01 UTC

HMDB ID

HMDB0060754

Secondary Accession Numbers

HMDB60754

Metabolite Identification

Common Name

31-Hydroxy rifabutin

Description

31-Hydroxy rifabutin is a metabolite of rifabutin. Rifabutin (Rfb) is a bactericidal antibiotic drug primarily used in the treatment of tuberculosis. The drug is a semi-synthetic derivative of rifamycin S. Its effect is based on blocking the DNA-dependent RNA-polymerase of the bacteria. It is effective against Gram-positive and some Gram-negative bacteria, but also against the highly resistant Mycobacteria, e.g. Mycobacterium tuberculosis, M. leprae and M. avium intracellulare. (Wikipedia)

Structure

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

  Mrv0541 07041311572D          

 62 67  0  0  0  0            999 V2000
    9.1212   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695    0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -3.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    3.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    4.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    5.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    3.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6561    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    2.7812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2402   -0.2453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2256    1.3730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7109    2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -1.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6623    3.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4287    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414   -0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5594   -0.9964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8495    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    2.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9339    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    3.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1319    0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -1.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    1.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389    0.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -3.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    3.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8401    1.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492   -0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    4.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    3.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23 12  2  0  0  0  0
 24  4  1  6  0  0  0
 25  5  1  1  0  0  0
 26  6  1  1  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  6  0  0  0
 30 14  1  0  0  0  0
 30 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 25  1  0  0  0  0
 38 29  1  0  0  0  0
 39 27  2  0  0  0  0
 39 32  1  0  0  0  0
 40 32  1  0  0  0  0
 40 36  1  0  0  0  0
 41 24  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 33  2  0  0  0  0
 43 33  1  0  0  0  0
 44 23  1  0  0  0  0
 45  9  1  6  0  0  0
 45 43  1  0  0  0  0
 46 15  1  0  0  0  0
 46 16  1  0  0  0  0
 47 36  1  4  0  0  0
 47 44  2  0  0  0  0
 48 34  2  0  0  0  0
 48 46  1  0  0  0  0
 49 35  1  0  0  0  0
 49 46  1  0  0  0  0
 50 17  1  0  0  0  0
 50 18  1  0  0  0  0
 50 20  1  0  0  0  0
 51 21  1  0  0  0  0
 52 28  2  0  0  0  0
 37 53  1  1  0  0  0
 38 54  1  6  0  0  0
 55 39  1  0  0  0  0
 56 40  2  0  0  0  0
 57 43  2  0  0  0  0
 58 44  1  0  0  0  0
 59 10  1  0  0  0  0
 30 59  1  1  0  0  0
 60 19  1  0  0  0  0
 60 45  1  0  0  0  0
 61 28  1  0  0  0  0
 41 61  1  6  0  0  0
 62 42  1  0  0  0  0
 62 45  1  0  0  0  0
M  END

HMDB0060754
     RDKit          3D
31-Hydroxy rifabutin
124129  0  0  0  0  0  0  0  0999 V2000
   -3.3793   -5.8903    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -4.9710    0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -3.6528    1.3340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7020   -3.0622    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -2.5518    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -3.2163   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -4.0272   -0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3364   -5.4124   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -3.9966   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -2.6034   -2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -1.8985   -3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.5136   -4.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.5404   -3.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.1508   -4.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    0.0351   -2.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.7257   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -2.0472   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -3.2595   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -3.9245   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    0.1690   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -0.2382   -0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.7919    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.9430    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.1215    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.6670    1.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015   -0.1682    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9155   -0.7008    3.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -1.5492    4.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    0.3739    4.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    1.4172    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    0.5923   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.9584   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.5615   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    2.2740   -2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    3.6301   -2.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    4.7731   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    5.4970   -3.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    5.6248   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    6.5046   -3.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    5.6821   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    4.6655    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    3.4600    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    3.1029   -0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1941    3.8736   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    5.1913   -1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    2.8742    0.7071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2697    3.7750    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    1.4506    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3356    1.4302    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.6992    0.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7231    0.4864   -0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.6586    1.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8044   -0.4884    2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.6803    0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7488   -2.1102    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -1.8866    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479   -2.3248    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -1.2601   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -2.8792    0.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6220   -3.8634   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.4844   -3.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.9353   -4.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -5.7999    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -6.9152    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -5.6749    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -3.7547    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -3.0127    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -1.6062    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -6.1129   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -5.6862   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -5.6827    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -3.5214   -4.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -2.4958   -5.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.8771   -4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.7614   -5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    0.4897    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    1.9922    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0737    3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -0.9040    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982    0.3183    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312   -1.0795    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7906   -1.3718    2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -2.3711    4.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481   -0.9232    4.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -2.0728    3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    0.6835    3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034   -0.0206    5.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    1.2795    4.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541    1.4530    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.3922    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109    0.9066   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701   -0.4916   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    2.9549   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    5.8715   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    5.8841   -3.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    7.1947   -3.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    7.1198   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    6.6399   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    4.8597    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60124  1  0
M  END

  Mrv0541 07041311572D          

 62 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0060754

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(N=C(O)\C(C)=C/C=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21

> <INCHI_IDENTIFIER>
InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)37(53)25(5)38(54)29(21-51)13-11-12-23(3)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22,24-26,29-30,37-38,41,49,51,53-55H,15-18,20-21H2,1-10H3,(H,47,58)/b13-11-,19-14-,23-12-/t24-,25+,26-,29-,30+,37-,38-,41-,45+/m1/s1

> <INCHI_KEY>
PANFHCPHSZTZMK-AWARHZTMSA-N

> <FORMULA>
C46H62N4O12

> <MOLECULAR_WEIGHT>
863.0041

> <EXACT_MASS>
862.436423468

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
91.91253972856522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18R,19Z,21Z)-2,15,17,23-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.6340512830402716

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.992274381195827

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8772970321160765

> <JCHEM_PKA_STRONGEST_BASIC>
8.622470298502758

> <JCHEM_POLAR_SURFACE_AREA>
229.26999999999992

> <JCHEM_REFRACTIVITY>
234.99610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18R,19Z,21Z)-2,15,17,23-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060754
     RDKit          3D
31-Hydroxy rifabutin
124129  0  0  0  0  0  0  0  0999 V2000
   -3.3793   -5.8903    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -4.9710    0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -3.6528    1.3340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7020   -3.0622    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -2.5518    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -3.2163   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -4.0272   -0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3364   -5.4124   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -3.9966   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -2.6034   -2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -1.8985   -3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.5136   -4.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.5404   -3.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.1508   -4.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    0.0351   -2.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.7257   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -2.0472   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1777   -0.2382   -0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.7919    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.9430    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.1215    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.6670    1.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015   -0.1682    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9155   -0.7008    3.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -1.5492    4.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    0.3739    4.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    1.4172    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    0.5923   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.9584   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.5615   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    2.2740   -2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    3.6301   -2.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4481   -0.9232    4.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -2.0728    3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    0.6835    3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034   -0.0206    5.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    1.2795    4.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541    1.4530    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.3922    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5701   -0.4916   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4029    5.8715   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    5.8841   -3.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4251    2.6670    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3338    5.5078   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5616    4.6643    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    0.9079    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5479    2.1750    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    1.7766    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    1.3297    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    1.2326   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.8966    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1601   -2.9835    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8569   -1.4119    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -2.6272   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0875   -3.3837   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -4.7597   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      17.026  -1.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.796   0.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.253  -5.985   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.801   6.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.117  -0.928   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.201   2.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.418   5.842   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.845   3.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.413   7.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.899   9.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.636  -4.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.228  -4.707   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.205  -3.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.495   6.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.396  -0.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.996   2.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.896  -0.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.496   2.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.996   6.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.158   1.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.910  -4.409   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.351   0.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.794  -4.402   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.907   5.191   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.448  -0.458   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.421   2.563   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.527   4.411   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.134   4.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.984  -3.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.103   6.129   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.134   2.524   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.670   1.793   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.924   3.893   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.023   1.324   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.254  -0.176   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.717  -1.024   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.236   1.051   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.044  -1.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.786   2.884   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.814   0.215   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.991   3.975   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.077   4.919   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.603   4.689   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.178  -3.623   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.918   6.193   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.446   0.929   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      10.133  -2.362   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      10.378   2.007   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      10.752  -0.420   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      14.446   1.391   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0       0.891  -6.020   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.939   5.953   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.395   0.950   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.272  -2.832   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      14.635   3.084   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.345  -0.809   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.190   3.917   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.073  -4.977   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.569   7.788   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.511   6.811   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.496   4.726   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.447   6.343   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   28                                                            
CONECT    9   45                                                            
CONECT   10   59                                                            
CONECT   11   12   13                                                       
CONECT   12   11   23                                                       
CONECT   13   11   29                                                       
CONECT   14   19   30                                                       
CONECT   15   17   46                                                       
CONECT   16   18   46                                                       
CONECT   17   15   50                                                       
CONECT   18   16   50                                                       
CONECT   19   14   60                                                       
CONECT   20   22   50                                                       
CONECT   21   29   51                                                       
CONECT   22    1    2   20                                                  
CONECT   23    3   12   44                                                  
CONECT   24    4   30   41                                                  
CONECT   25    5   37   38                                                  
CONECT   26    6   37   41                                                  
CONECT   27    7   39   42                                                  
CONECT   28    8   52   61                                                  
CONECT   29   13   21   38                                                  
CONECT   30   14   24   59                                                  
CONECT   31   32   33   34                                                  
CONECT   32   31   39   40                                                  
CONECT   33   31   42   43                                                  
CONECT   34   31   35   48                                                  
CONECT   35   34   36   49                                                  
CONECT   36   35   40   47                                                  
CONECT   37   25   26   53                                                  
CONECT   38   25   29   54                                                  
CONECT   39   27   32   55                                                  
CONECT   40   32   36   56                                                  
CONECT   41   24   26   61                                                  
CONECT   42   27   33   62                                                  
CONECT   43   33   45   57                                                  
CONECT   44   23   47   58                                                  
CONECT   45    9   43   60   62                                             
CONECT   46   15   16   48   49                                             
CONECT   47   36   44                                                       
CONECT   48   34   46                                                       
CONECT   49   35   46                                                       
CONECT   50   17   18   20                                                  
CONECT   51   21                                                            
CONECT   52   28                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   40                                                            
CONECT   57   43                                                            
CONECT   58   44                                                            
CONECT   59   10   30                                                       
CONECT   60   19   45                                                       
CONECT   61   28   41                                                       
CONECT   62   42   45                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

COMPND    HMDB0060754
HETATM    1  C1  UNL     1      -3.379  -5.890   1.756  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.757  -4.971   0.914  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.016  -3.653   1.334  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.702  -3.062   1.689  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.858  -2.552   0.771  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.724  -3.216  -0.376  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.232  -4.027  -0.972  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.336  -5.412  -0.583  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.050  -3.997  -2.443  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.182  -2.603  -2.697  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.551  -1.899  -3.606  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.599  -2.514  -4.490  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.366  -0.540  -3.783  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.077   0.151  -4.668  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.641   0.035  -2.938  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.383  -0.726  -2.010  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.193  -2.047  -1.855  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.569  -3.259  -1.165  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.512  -3.925  -0.675  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.338   0.169  -1.239  1.00  0.00           C  
HETATM   21  N1  UNL     1       3.178  -0.238  -0.307  1.00  0.00           N  
HETATM   22  C16 UNL     1       3.923   0.792   0.228  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.854   0.943   1.719  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.004   0.122   2.296  1.00  0.00           C  
HETATM   25  N2  UNL     1       6.269   0.667   1.981  1.00  0.00           N  
HETATM   26  C19 UNL     1       7.401  -0.168   1.973  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.915  -0.701   3.259  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.960  -1.549   4.024  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.554   0.374   4.125  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.230   1.417   0.718  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.387   0.592  -0.226  1.00  0.00           C  
HETATM   32  N3  UNL     1       3.486   1.958  -0.487  1.00  0.00           N  
HETATM   33  C25 UNL     1       2.465   1.562  -1.421  1.00  0.00           C  
HETATM   34  C26 UNL     1       1.724   2.274  -2.330  1.00  0.00           C  
HETATM   35  N4  UNL     1       2.022   3.630  -2.283  1.00  0.00           N  
HETATM   36  C27 UNL     1       1.711   4.773  -2.601  1.00  0.00           C  
HETATM   37  O6  UNL     1       2.504   5.497  -3.579  1.00  0.00           O  
HETATM   38  C28 UNL     1       0.601   5.625  -2.151  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.108   6.505  -3.156  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.166   5.682  -0.909  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.281   4.666   0.089  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.251   3.460   0.042  1.00  0.00           C  
HETATM   43  C33 UNL     1      -1.562   3.103  -0.464  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.194   3.874  -1.547  1.00  0.00           C  
HETATM   45  O7  UNL     1      -2.471   5.191  -1.347  1.00  0.00           O  
HETATM   46  C35 UNL     1      -2.556   2.874   0.707  1.00  0.00           C  
HETATM   47  O8  UNL     1      -2.270   3.775   1.729  1.00  0.00           O  
HETATM   48  C36 UNL     1      -2.479   1.451   1.214  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.336   1.430   2.727  1.00  0.00           C  
HETATM   50  C38 UNL     1      -3.723   0.699   0.829  1.00  0.00           C  
HETATM   51  O9  UNL     1      -3.723   0.486  -0.570  1.00  0.00           O  
HETATM   52  C39 UNL     1      -3.854  -0.659   1.475  1.00  0.00           C  
HETATM   53  C40 UNL     1      -4.804  -0.488   2.667  1.00  0.00           C  
HETATM   54  C41 UNL     1      -4.445  -1.680   0.589  1.00  0.00           C  
HETATM   55  O10 UNL     1      -5.749  -2.110   1.003  1.00  0.00           O  
HETATM   56  C42 UNL     1      -6.900  -1.887   0.299  1.00  0.00           C  
HETATM   57  C43 UNL     1      -8.248  -2.325   0.718  1.00  0.00           C  
HETATM   58  O11 UNL     1      -6.820  -1.260  -0.793  1.00  0.00           O  
HETATM   59  C44 UNL     1      -3.659  -2.879   0.242  1.00  0.00           C  
HETATM   60  C45 UNL     1      -4.622  -3.863  -0.463  1.00  0.00           C  
HETATM   61  C46 UNL     1       0.797   1.484  -3.102  1.00  0.00           C  
HETATM   62  O12 UNL     1      -0.004   1.935  -4.025  1.00  0.00           O  
HETATM   63  H1  UNL     1      -3.022  -5.800   2.811  1.00  0.00           H  
HETATM   64  H2  UNL     1      -3.278  -6.915   1.406  1.00  0.00           H  
HETATM   65  H3  UNL     1      -4.488  -5.675   1.830  1.00  0.00           H  
HETATM   66  H4  UNL     1      -3.664  -3.755   2.239  1.00  0.00           H  
HETATM   67  H5  UNL     1      -1.368  -3.013   2.716  1.00  0.00           H  
HETATM   68  H6  UNL     1      -0.372  -1.606   1.113  1.00  0.00           H  
HETATM   69  H7  UNL     1      -0.040  -6.113  -1.358  1.00  0.00           H  
HETATM   70  H8  UNL     1       1.428  -5.686  -0.473  1.00  0.00           H  
HETATM   71  H9  UNL     1      -0.106  -5.683   0.410  1.00  0.00           H  
HETATM   72  H10 UNL     1      -1.869  -3.521  -4.127  1.00  0.00           H  
HETATM   73  H11 UNL     1      -1.250  -2.496  -5.536  1.00  0.00           H  
HETATM   74  H12 UNL     1      -2.506  -1.877  -4.411  1.00  0.00           H  
HETATM   75  H13 UNL     1      -1.458   0.761  -5.206  1.00  0.00           H  
HETATM   76  H14 UNL     1       2.923   0.490   2.095  1.00  0.00           H  
HETATM   77  H15 UNL     1       3.881   1.992   2.007  1.00  0.00           H  
HETATM   78  H16 UNL     1       4.850   0.074   3.387  1.00  0.00           H  
HETATM   79  H17 UNL     1       4.868  -0.904   1.890  1.00  0.00           H  
HETATM   80  H18 UNL     1       8.298   0.318   1.468  1.00  0.00           H  
HETATM   81  H19 UNL     1       7.131  -1.080   1.347  1.00  0.00           H  
HETATM   82  H20 UNL     1       8.791  -1.372   2.984  1.00  0.00           H  
HETATM   83  H21 UNL     1       7.544  -2.371   4.526  1.00  0.00           H  
HETATM   84  H22 UNL     1       6.448  -0.923   4.786  1.00  0.00           H  
HETATM   85  H23 UNL     1       6.290  -2.073   3.327  1.00  0.00           H  
HETATM   86  H24 UNL     1       9.555   0.683   3.726  1.00  0.00           H  
HETATM   87  H25 UNL     1       8.703  -0.021   5.152  1.00  0.00           H  
HETATM   88  H26 UNL     1       7.952   1.279   4.203  1.00  0.00           H  
HETATM   89  H27 UNL     1       7.254   1.453   0.303  1.00  0.00           H  
HETATM   90  H28 UNL     1       5.772   2.392   0.865  1.00  0.00           H  
HETATM   91  H29 UNL     1       5.511   0.907  -1.270  1.00  0.00           H  
HETATM   92  H30 UNL     1       5.570  -0.492  -0.158  1.00  0.00           H  
HETATM   93  H31 UNL     1       3.839   2.955  -0.372  1.00  0.00           H  
HETATM   94  H32 UNL     1       3.403   5.871  -3.295  1.00  0.00           H  
HETATM   95  H33 UNL     1      -0.509   5.884  -3.999  1.00  0.00           H  
HETATM   96  H34 UNL     1       0.653   7.195  -3.580  1.00  0.00           H  
HETATM   97  H35 UNL     1      -0.890   7.120  -2.676  1.00  0.00           H  
HETATM   98  H36 UNL     1      -0.323   6.640  -0.635  1.00  0.00           H  
HETATM   99  H37 UNL     1       0.841   4.860   1.013  1.00  0.00           H  
HETATM  100  H38 UNL     1       0.425   2.667   0.445  1.00  0.00           H  
HETATM  101  H39 UNL     1      -1.470   2.047  -0.873  1.00  0.00           H  
HETATM  102  H40 UNL     1      -1.574   3.695  -2.482  1.00  0.00           H  
HETATM  103  H41 UNL     1      -3.183   3.410  -1.857  1.00  0.00           H  
HETATM  104  H42 UNL     1      -3.334   5.508  -1.700  1.00  0.00           H  
HETATM  105  H43 UNL     1      -3.574   3.008   0.296  1.00  0.00           H  
HETATM  106  H44 UNL     1      -2.562   4.664   1.451  1.00  0.00           H  
HETATM  107  H45 UNL     1      -1.618   0.908   0.758  1.00  0.00           H  
HETATM  108  H46 UNL     1      -1.989   0.452   3.098  1.00  0.00           H  
HETATM  109  H47 UNL     1      -1.548   2.175   3.037  1.00  0.00           H  
HETATM  110  H48 UNL     1      -3.259   1.777   3.210  1.00  0.00           H  
HETATM  111  H49 UNL     1      -4.639   1.330   1.007  1.00  0.00           H  
HETATM  112  H50 UNL     1      -4.129   1.233  -1.061  1.00  0.00           H  
HETATM  113  H51 UNL     1      -2.858  -0.897   1.886  1.00  0.00           H  
HETATM  114  H52 UNL     1      -5.398   0.422   2.473  1.00  0.00           H  
HETATM  115  H53 UNL     1      -5.525  -1.316   2.714  1.00  0.00           H  
HETATM  116  H54 UNL     1      -4.237  -0.360   3.613  1.00  0.00           H  
HETATM  117  H55 UNL     1      -4.659  -1.155  -0.397  1.00  0.00           H  
HETATM  118  H56 UNL     1      -8.160  -2.983   1.586  1.00  0.00           H  
HETATM  119  H57 UNL     1      -8.732  -2.846  -0.135  1.00  0.00           H  
HETATM  120  H58 UNL     1      -8.857  -1.412   0.890  1.00  0.00           H  
HETATM  121  H59 UNL     1      -2.934  -2.627  -0.561  1.00  0.00           H  
HETATM  122  H60 UNL     1      -5.440  -4.151   0.227  1.00  0.00           H  
HETATM  123  H61 UNL     1      -5.087  -3.384  -1.347  1.00  0.00           H  
HETATM  124  H62 UNL     1      -4.083  -4.760  -0.827  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3
CONECT    3    4   59   66
CONECT    4    5    5   67
CONECT    5    6   68
CONECT    6    7
CONECT    7    8    9   18
CONECT    8   69   70   71
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   72   73   74
CONECT   13   14   15   15
CONECT   14   75
CONECT   15   16   61
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   21   33
CONECT   21   22
CONECT   22   23   31   32
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   30
CONECT   26   27   80   81
CONECT   27   28   29   82
CONECT   28   83   84   85
CONECT   29   86   87   88
CONECT   30   31   89   90
CONECT   31   91   92
CONECT   32   33   93
CONECT   33   34   34
CONECT   34   35   61
CONECT   35   36   36
CONECT   36   37   38
CONECT   37   94
CONECT   38   39   40   40
CONECT   39   95   96   97
CONECT   40   41   98
CONECT   41   42   42   99
CONECT   42   43  100
CONECT   43   44   46  101
CONECT   44   45  102  103
CONECT   45  104
CONECT   46   47   48  105
CONECT   47  106
CONECT   48   49   50  107
CONECT   49  108  109  110
CONECT   50   51   52  111
CONECT   51  112
CONECT   52   53   54  113
CONECT   53  114  115  116
CONECT   54   55   59  117
CONECT   55   56
CONECT   56   57   58   58
CONECT   57  118  119  120
CONECT   59   60  121
CONECT   60  122  123  124
CONECT   61   62   62
END

HMDB0060754
     RDKit          3D
31-Hydroxy rifabutin
124129  0  0  0  0  0  0  0  0999 V2000
   -3.3793   -5.8903    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -4.9710    0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -3.6528    1.3340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7020   -3.0622    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -2.5518    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -3.2163   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -4.0272   -0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3364   -5.4124   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -3.9966   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -2.6034   -2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -1.8985   -3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.5136   -4.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.5404   -3.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.1508   -4.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    0.0351   -2.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.7257   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -2.0472   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -3.2595   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -3.9245   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    0.1690   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -0.2382   -0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.7919    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.9430    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.1215    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.6670    1.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015   -0.1682    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9155   -0.7008    3.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -1.5492    4.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    0.3739    4.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    1.4172    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    0.5923   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.9584   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.5615   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    2.2740   -2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    3.6301   -2.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    4.7731   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    5.4970   -3.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    5.6248   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    6.5046   -3.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    5.6821   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    4.6655    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    3.4600    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    3.1029   -0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1941    3.8736   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    5.1913   -1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    2.8742    0.7071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2697    3.7750    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    1.4506    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3356    1.4302    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.6992    0.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7231    0.4864   -0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.6586    1.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8044   -0.4884    2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.6803    0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7488   -2.1102    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -1.8866    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479   -2.3248    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2589    1.7766    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7325   -2.8460   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4399   -4.1510    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -3.3837   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -4.7597   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₆H₆₂N₄O₁₂

Average Molecular Weight

863.0041

Monoisotopic Molecular Weight

862.436423468

IUPAC Name

(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18R,19Z,21Z)-2,15,17,23-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(N=C(O)\C(C)=C/C=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21

InChI Identifier

InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)37(53)25(5)38(54)29(21-51)13-11-12-23(3)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22,24-26,29-30,37-38,41,49,51,53-55H,15-18,20-21H2,1-10H3,(H,47,58)/b13-11-,19-14-,23-12-/t24-,25+,26-,29-,30+,37-,38-,41-,45+/m1/s1

InChI Key

PANFHCPHSZTZMK-AWARHZTMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Azaspirodecane
Naphthalene
Benzofuran
Coumaran
Aryl ketone
Aryl alkyl ketone
Ketal
Piperidine
Benzenoid
Vinylogous acid
Cyclic carboximidic acid
Vinylogous amide
3-imidazoline
Amino acid or derivatives
Carboxylic acid ester
Ketimine
Tertiary aliphatic amine
Tertiary amine
Ketone
Secondary alcohol
Azacycle
Oxacycle
Carboxylic acid derivative
Organic 1,3-dipolar compound
Dialkyl ether
Secondary aliphatic amine
Enamine
Ether
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Monocarboxylic acid or derivatives
Acetal
Polyol
Carbonyl group
Amine
Imine
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060754)

Organ

Kidney (HMDB: HMDB0060754)
Liver (HMDB: HMDB0060754)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060754)

Cellular substructure

Cytoplasm (HMDB: HMDB0060754)
Membrane (HMDB: HMDB0060754)

Source

Endogenous

Endogenous (HMDB: HMDB0060754)

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	0.016 g/L	ALOGPS
logP	3.49	ALOGPS
logP	2.63	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	235 m³·mol⁻¹	ChemAxon
Polarizability	91.91 Å³	ChemAxon
Number of Rings	6	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-2H]-	313.887	30932474
DeepCCS	[M+Na]+	287.771	30932474
AllCCS	[M+H]+	285.4	32859911
AllCCS	[M+H-H2O]+	285.2	32859911
AllCCS	[M+NH4]+	285.6	32859911
AllCCS	[M+Na]+	285.6	32859911
AllCCS	[M-H]-	255.7	32859911
AllCCS	[M+Na-2H]-	261.7	32859911
AllCCS	[M+HCOO]-	268.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
31-Hydroxy rifabutin	CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(N=C(O)\C(C)=C/C=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21	7660.5	Standard polar	33892256
31-Hydroxy rifabutin	CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(N=C(O)\C(C)=C/C=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21	4700.5	Standard non polar	33892256
31-Hydroxy rifabutin	CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(N=C(O)\C(C)=C/C=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21	5873.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 10V, Positive-QTOF	splash10-002b-1000000090-00e065229292d68276c4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 20V, Positive-QTOF	splash10-0pdj-4000000290-0455f8758a572b9ed88b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 40V, Positive-QTOF	splash10-0a4i-9000002520-72ad899a21d2049273c3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 10V, Negative-QTOF	splash10-03dl-0000000090-27e26a46cb3eaecb7967	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 20V, Negative-QTOF	splash10-0j4l-1000000190-7bad62f2308e32ba01f4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 40V, Negative-QTOF	splash10-114r-3000000960-d3eeca75808e6c2daf3d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 10V, Positive-QTOF	splash10-03dj-0000000190-6a84b6f1e96b922a6ff0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 20V, Positive-QTOF	splash10-0wbj-0000000590-7f980effad1349f34a0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 40V, Positive-QTOF	splash10-0400-0000000290-2355408391146e56f305	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 10V, Negative-QTOF	splash10-0iki-0000000390-ce96ddcf8465f30ca326	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 20V, Negative-QTOF	splash10-0a4i-9000000010-d3a3a85ecd0a37d72385	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Hydroxy rifabutin 40V, Negative-QTOF	splash10-03di-0000000190-b28c1d53a49370dc0156	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35031780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769942

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 31-Hydroxy rifabutin (HMDB0060754)

MOL for HMDB0060754 (31-Hydroxy rifabutin)

3D MOL for HMDB0060754 (31-Hydroxy rifabutin)

3D SDF for HMDB0060754 (31-Hydroxy rifabutin)

3D-SDF for HMDB0060754 (31-Hydroxy rifabutin)

PDB for HMDB0060754 (31-Hydroxy rifabutin)

3D PDB for HMDB0060754 (31-Hydroxy rifabutin)

SMILES for HMDB0060754 (31-Hydroxy rifabutin)

INCHI for HMDB0060754 (31-Hydroxy rifabutin)

Structure for HMDB0060754 (31-Hydroxy rifabutin)

3D Structure for HMDB0060754 (31-Hydroxy rifabutin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra