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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:55:53 UTC

Update Date

2021-09-14 15:44:49 UTC

HMDB ID

HMDB0060732

Secondary Accession Numbers

HMDB60732

Metabolite Identification

Common Name

25-O-Desacetyl rifabutin

Description

25-O-Desacetyl 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 07041311552D          

 56 60  0  0  0  0            999 V2000
   10.6111    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    6.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0484    3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    8.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2679    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    6.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138    6.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7682    1.8179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0655    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6135    6.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2022    3.3685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8003    4.9315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3465    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    6.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7819    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0872    2.5645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2974    5.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1046    4.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3802    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    4.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    5.0683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1496    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.6189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699    0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987    1.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9067    6.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    2.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    3.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    4.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331   -0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    7.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    5.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    4.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 20  1  1  1  0  0  0
 20 11  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  2  0  0  0  0
 22  3  1  6  0  0  0
 23  4  1  6  0  0  0
 24  5  1  6  0  0  0
 25  6  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 22  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  2  0  0  0  0
 35 29  1  0  0  0  0
 36 26  2  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 37 31  2  0  0  0  0
 38 25  1  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 21  1  0  0  0  0
 41  7  1  1  0  0  0
 41 39  1  0  0  0  0
 42 19  2  0  0  0  0
 43 31  1  4  0  0  0
 43 40  2  0  0  0  0
 44  8  1  0  0  0  0
 44 14  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
 45 17  1  0  0  0  0
 45 42  1  0  0  0  0
 32 46  1  1  0  0  0
 33 47  1  1  0  0  0
 34 48  1  6  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 39  2  0  0  0  0
 53 40  1  0  0  0  0
 54  9  1  0  0  0  0
 27 54  1  6  0  0  0
 55 18  1  0  0  0  0
 55 41  1  0  0  0  0
 56 38  1  0  0  0  0
 56 41  1  0  0  0  0
M  END

HMDB0060732
     RDKit          3D
25-O-Desacetyl rifabutin
112116  0  0  0  0  0  0  0  0999 V2000
   -0.6430   -3.9514   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -3.2212   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -1.9910   -1.2384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0477   -1.9792   -2.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -3.1769   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -3.7205   -3.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -3.7602   -4.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2116   -4.9313   -5.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -2.6027   -5.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -1.5781   -4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -0.2531   -4.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.3320   -5.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.5526   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    1.9434   -3.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.0304   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.9879   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.2375   -1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.5377   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.7742   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -1.3441    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -1.4316    2.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -0.4826    3.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    0.8762    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    1.2509    3.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.0751    4.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -0.3899    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -0.9479    4.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -0.9477    4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.6812   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.9264   -0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -1.3130   -2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -2.1410   -3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -3.5119   -3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -4.5428   -3.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.4755    0.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.8265    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.9742    3.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    3.0444    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    3.9506    3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    3.4978    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    2.7478    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    2.6499    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    3.3968    1.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5331    3.2933    2.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    2.9563    1.4523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7458    2.1560    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693    2.4098    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4066    3.0769   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    0.9781    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1789    0.7706   -1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762   -0.0816    0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3151   -0.9673    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -1.0058   -0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0405   -2.3689   -0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.9209   -0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7623   -1.2405    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -4.2210   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.6902    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -4.9955   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -1.6394   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.0397   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -3.4723   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -4.7298   -6.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -5.5833   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -5.5713   -5.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    0.8574   -6.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    1.0330   -5.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.5044   -5.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    2.2847   -4.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    3.0991   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -2.5764    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    1.0287    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.5865    3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    1.8660    4.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    1.8762    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -0.5553    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    0.4074    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   -1.3446    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.9399    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.8322    5.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -0.2416    5.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -1.9717    4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -3.6500   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    1.4724    3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    4.9266    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    3.6323    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    4.1397    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    4.6171    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    2.1372   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    1.8438    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    4.4973    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.7662    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    2.6718    3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    4.2585    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455    3.9374    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    2.0238    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    2.8550    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    3.8693   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    3.5633   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    2.3393   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    0.7441    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    1.3980   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    0.2800    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -1.5803    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -1.6373    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -0.3099    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.8797   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6292   -1.3873    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55109  1  6
 56110  1  0
 56111  1  0
 56112  1  0
M  END

  Mrv0541 07041311552D          

 56 60  0  0  0  0            999 V2000
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    6.8393   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0484    3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    8.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2679    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2022    3.3685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8003    4.9315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0872    2.5645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2974    5.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1046    4.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1496    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.6189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699    0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987    1.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9067    6.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1812    4.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
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 21  2  1  0  0  0  0
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 22  3  1  6  0  0  0
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 45 17  1  0  0  0  0
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 53 40  1  0  0  0  0
 54  9  1  0  0  0  0
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 55 18  1  0  0  0  0
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 56 38  1  0  0  0  0
 56 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060732

> <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](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C)C(C=NN1CCN(C)CC1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C41H56N4O11/c1-20-11-10-12-21(2)40(53)43-31-26(19-42-45-16-14-44(8)15-17-45)36(50)28-29(37(31)51)35(49)25(6)38-30(28)39(52)41(7,56-38)55-18-13-27(54-9)22(3)33(47)24(5)34(48)23(4)32(20)46/h10-13,18-20,22-24,27,32-34,46-51H,14-17H2,1-9H3,(H,43,53)/b11-10-,18-13-,21-12-,42-19-/t20-,22-,23+,24-,27-,32-,33+,34+,41-/m0/s1

> <INCHI_KEY>
KUJZTIJOBQNKDR-WINKZEBYSA-N

> <FORMULA>
C41H56N4O11

> <MOLECULAR_WEIGHT>
780.9035

> <EXACT_MASS>
780.394558654

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
81.607000419648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,13,15,17,23,27,29-heptahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-6-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.571554773103517

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.962024168398654

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03654798565803219

> <JCHEM_PKA_STRONGEST_BASIC>
15.129056666479517

> <JCHEM_POLAR_SURFACE_AREA>
217.56999999999996

> <JCHEM_REFRACTIVITY>
217.18640000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,13,15,17,23,27,29-heptahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060732
     RDKit          3D
25-O-Desacetyl rifabutin
112116  0  0  0  0  0  0  0  0999 V2000
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   -2.0477   -1.9792   -2.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -3.1769   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3368   -0.2531   -4.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.3320   -5.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.5526   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    1.9434   -3.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.0304   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.9879   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.2375   -1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9909    3.0444    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    3.9506    3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    3.4978    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    2.7478    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    2.6499    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    3.3968    1.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5331    3.2933    2.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    2.9563    1.4523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7458    2.1560    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693    2.4098    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4066    3.0769   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    0.9781    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7335   -1.0058   -0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0405   -2.3689   -0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.9209   -0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7623   -1.2405    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -4.2210   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.6902    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -4.9955   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -1.6394   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.0397   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -3.4723   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -4.7298   -6.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -5.5833   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -5.5713   -5.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    0.8574   -6.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    1.0330   -5.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.5044   -5.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    2.2847   -4.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    3.0991   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -2.5764    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    1.0287    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.5865    3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    1.8660    4.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    1.8762    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -0.5553    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    0.4074    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   -1.3446    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.9399    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.8322    5.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -0.2416    5.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -1.9717    4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -3.6500   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    1.4724    3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    4.9266    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    3.6323    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    4.1397    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    4.6171    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    2.1372   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    1.8438    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    4.4973    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.7662    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    2.6718    3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    4.2585    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455    3.9374    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    2.0238    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    2.8550    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    3.8693   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    3.5633   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    2.3393   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    0.7441    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    1.3980   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    0.2800    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -1.5803    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -1.6373    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -0.3099    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.8797   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683   -2.6617   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.0144   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -0.5542    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -2.3008    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -1.3873    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
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 13 14  1  0
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 15 16  1  0
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 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
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 56110  1  0
 56111  1  0
 56112  1  0
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      19.807   2.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.767  -1.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.931  12.699   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.624   6.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.663   9.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.839   7.455   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.371  10.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.481   0.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.108  15.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.092   1.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.300   2.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.690   0.726   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.099  12.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.968   3.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.893   0.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.595   3.731   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.520   1.352   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.599  11.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.870   3.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.234   3.393   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.189   0.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.079  11.384   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.044   6.288   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.294   9.205   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.247   6.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.400   3.216   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.635  11.919   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.926   5.395   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.659   4.531   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.859   6.954   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.173   2.302   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.829   4.787   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.355  10.435   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.862   7.795   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.310   5.256   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.278   4.712   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.794   2.989   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.518   7.654   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.967   8.049   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.677   0.688   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.338   9.461   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      13.346   4.053   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      10.219   1.155   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      17.117   1.610   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      14.371   2.852   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      20.397   4.521   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.493  11.524   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.383   8.212   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.894   4.588   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.290   5.861   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.646   1.926   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.444   8.558   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.888  -0.712   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.711  13.546   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.347  10.689   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.805   9.190   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   41                                                            
CONECT    8   44                                                            
CONECT    9   54                                                            
CONECT   10   11   12                                                       
CONECT   11   10   20                                                       
CONECT   12   10   21                                                       
CONECT   13   18   27                                                       
CONECT   14   16   44                                                       
CONECT   15   17   44                                                       
CONECT   16   14   45                                                       
CONECT   17   15   45                                                       
CONECT   18   13   55                                                       
CONECT   19   26   42                                                       
CONECT   20    1   11   32                                                  
CONECT   21    2   12   40                                                  
CONECT   22    3   27   33                                                  
CONECT   23    4   32   34                                                  
CONECT   24    5   33   34                                                  
CONECT   25    6   35   38                                                  
CONECT   26   19   31   36                                                  
CONECT   27   13   22   54                                                  
CONECT   28   29   30   36                                                  
CONECT   29   28   35   37                                                  
CONECT   30   28   38   39                                                  
CONECT   31   26   37   43                                                  
CONECT   32   20   23   46                                                  
CONECT   33   22   24   47                                                  
CONECT   34   23   24   48                                                  
CONECT   35   25   29   49                                                  
CONECT   36   26   28   50                                                  
CONECT   37   29   31   51                                                  
CONECT   38   25   30   56                                                  
CONECT   39   30   41   52                                                  
CONECT   40   21   43   53                                                  
CONECT   41    7   39   55   56                                             
CONECT   42   19   45                                                       
CONECT   43   31   40                                                       
CONECT   44    8   14   15                                                  
CONECT   45   16   17   42                                                  
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54    9   27                                                       
CONECT   55   18   41                                                       
CONECT   56   38   41                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

COMPND    HMDB0060732
HETATM    1  C1  UNL     1      -0.643  -3.951  -0.282  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.713  -3.221  -0.697  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.553  -1.991  -1.238  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.048  -1.979  -2.664  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.070  -3.177  -3.322  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.884  -3.721  -3.503  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.177  -3.760  -4.352  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.212  -4.931  -5.274  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.264  -2.603  -5.149  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.646  -1.578  -4.280  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.337  -0.253  -4.344  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.490   0.332  -5.454  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.803   0.553  -3.378  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.500   1.943  -3.407  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.584   0.030  -2.339  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.892   0.988  -1.319  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.490   2.237  -1.666  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.554   0.538  -0.166  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.933  -0.774  -0.018  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.711  -1.344   1.070  1.00  0.00           C  
HETATM   21  N1  UNL     1       4.354  -1.432   2.091  1.00  0.00           N  
HETATM   22  N2  UNL     1       4.755  -0.483   3.050  1.00  0.00           N  
HETATM   23  C16 UNL     1       5.113   0.876   2.852  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.343   1.251   3.705  1.00  0.00           C  
HETATM   25  N3  UNL     1       7.064   0.075   4.073  1.00  0.00           N  
HETATM   26  C18 UNL     1       7.893  -0.390   2.983  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.360  -0.948   4.747  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.864  -0.948   4.476  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.599  -1.681  -1.096  1.00  0.00           C  
HETATM   30  O6  UNL     1       3.099  -2.926  -0.760  1.00  0.00           O  
HETATM   31  C22 UNL     1       1.920  -1.313  -2.254  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.440  -2.141  -3.254  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.474  -3.512  -3.605  1.00  0.00           C  
HETATM   34  O7  UNL     1       2.187  -4.543  -3.510  1.00  0.00           O  
HETATM   35  N4  UNL     1       2.601   1.475   0.945  1.00  0.00           N  
HETATM   36  C25 UNL     1       1.785   1.826   1.874  1.00  0.00           C  
HETATM   37  O8  UNL     1       1.564   0.974   3.046  1.00  0.00           O  
HETATM   38  C26 UNL     1       0.991   3.044   1.937  1.00  0.00           C  
HETATM   39  C27 UNL     1       1.136   3.951   3.165  1.00  0.00           C  
HETATM   40  C28 UNL     1       0.133   3.498   1.033  1.00  0.00           C  
HETATM   41  C29 UNL     1      -0.850   2.748   0.326  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.117   2.650   0.624  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.973   3.397   1.501  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.533   3.293   2.941  1.00  0.00           C  
HETATM   45  C33 UNL     1      -4.413   2.956   1.452  1.00  0.00           C  
HETATM   46  O9  UNL     1      -4.746   2.156   2.540  1.00  0.00           O  
HETATM   47  C34 UNL     1      -4.969   2.410   0.215  1.00  0.00           C  
HETATM   48  C35 UNL     1      -4.407   3.077  -1.064  1.00  0.00           C  
HETATM   49  C36 UNL     1      -5.240   0.978   0.016  1.00  0.00           C  
HETATM   50  O10 UNL     1      -5.179   0.771  -1.399  1.00  0.00           O  
HETATM   51  C37 UNL     1      -4.376  -0.082   0.597  1.00  0.00           C  
HETATM   52  C38 UNL     1      -5.315  -0.967   1.467  1.00  0.00           C  
HETATM   53  C39 UNL     1      -3.733  -1.006  -0.403  1.00  0.00           C  
HETATM   54  O11 UNL     1      -4.040  -2.369  -0.105  1.00  0.00           O  
HETATM   55  C40 UNL     1      -2.258  -0.921  -0.387  1.00  0.00           C  
HETATM   56  C41 UNL     1      -1.762  -1.241   1.028  1.00  0.00           C  
HETATM   57  H1  UNL     1       0.112  -4.221  -1.063  1.00  0.00           H  
HETATM   58  H2  UNL     1      -0.162  -3.690   0.673  1.00  0.00           H  
HETATM   59  H3  UNL     1      -1.110  -4.995  -0.063  1.00  0.00           H  
HETATM   60  H4  UNL     1      -0.515  -1.639  -1.260  1.00  0.00           H  
HETATM   61  H5  UNL     1      -2.351  -1.040  -3.058  1.00  0.00           H  
HETATM   62  H6  UNL     1      -3.097  -3.472  -3.567  1.00  0.00           H  
HETATM   63  H7  UNL     1       0.135  -4.730  -6.339  1.00  0.00           H  
HETATM   64  H8  UNL     1      -0.690  -5.583  -5.016  1.00  0.00           H  
HETATM   65  H9  UNL     1       1.098  -5.571  -5.098  1.00  0.00           H  
HETATM   66  H10 UNL     1       0.213   0.857  -6.122  1.00  0.00           H  
HETATM   67  H11 UNL     1      -1.225   1.033  -5.057  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.018  -0.504  -5.968  1.00  0.00           H  
HETATM   69  H13 UNL     1       0.083   2.285  -4.288  1.00  0.00           H  
HETATM   70  H14 UNL     1       1.263   3.099  -1.804  1.00  0.00           H  
HETATM   71  H15 UNL     1       3.631  -2.576   0.859  1.00  0.00           H  
HETATM   72  H16 UNL     1       5.425   1.029   1.807  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.304   1.587   3.156  1.00  0.00           H  
HETATM   74  H18 UNL     1       6.026   1.866   4.554  1.00  0.00           H  
HETATM   75  H19 UNL     1       7.019   1.876   3.073  1.00  0.00           H  
HETATM   76  H20 UNL     1       7.218  -0.555   2.099  1.00  0.00           H  
HETATM   77  H21 UNL     1       8.653   0.407   2.796  1.00  0.00           H  
HETATM   78  H22 UNL     1       8.350  -1.345   3.303  1.00  0.00           H  
HETATM   79  H23 UNL     1       6.767  -1.940   4.466  1.00  0.00           H  
HETATM   80  H24 UNL     1       6.540  -0.832   5.827  1.00  0.00           H  
HETATM   81  H25 UNL     1       4.381  -0.242   5.162  1.00  0.00           H  
HETATM   82  H26 UNL     1       4.492  -1.972   4.490  1.00  0.00           H  
HETATM   83  H27 UNL     1       3.469  -3.650  -0.400  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.726   1.472   3.910  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.457   4.927   2.728  1.00  0.00           H  
HETATM   86  H30 UNL     1       1.906   3.632   3.851  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.189   4.140   3.674  1.00  0.00           H  
HETATM   88  H32 UNL     1       0.312   4.617   0.864  1.00  0.00           H  
HETATM   89  H33 UNL     1      -0.640   2.137  -0.622  1.00  0.00           H  
HETATM   90  H34 UNL     1      -2.642   1.844   0.052  1.00  0.00           H  
HETATM   91  H35 UNL     1      -2.877   4.497   1.232  1.00  0.00           H  
HETATM   92  H36 UNL     1      -3.260   2.766   3.599  1.00  0.00           H  
HETATM   93  H37 UNL     1      -1.596   2.672   3.056  1.00  0.00           H  
HETATM   94  H38 UNL     1      -2.360   4.259   3.422  1.00  0.00           H  
HETATM   95  H39 UNL     1      -4.945   3.937   1.745  1.00  0.00           H  
HETATM   96  H40 UNL     1      -5.695   2.024   2.642  1.00  0.00           H  
HETATM   97  H41 UNL     1      -6.054   2.855   0.183  1.00  0.00           H  
HETATM   98  H42 UNL     1      -3.749   3.869  -0.726  1.00  0.00           H  
HETATM   99  H43 UNL     1      -5.217   3.563  -1.654  1.00  0.00           H  
HETATM  100  H44 UNL     1      -3.977   2.339  -1.760  1.00  0.00           H  
HETATM  101  H45 UNL     1      -6.340   0.744   0.231  1.00  0.00           H  
HETATM  102  H46 UNL     1      -5.847   1.398  -1.781  1.00  0.00           H  
HETATM  103  H47 UNL     1      -3.662   0.280   1.350  1.00  0.00           H  
HETATM  104  H48 UNL     1      -5.979  -1.580   0.871  1.00  0.00           H  
HETATM  105  H49 UNL     1      -4.720  -1.637   2.113  1.00  0.00           H  
HETATM  106  H50 UNL     1      -5.868  -0.310   2.183  1.00  0.00           H  
HETATM  107  H51 UNL     1      -4.170  -0.880  -1.433  1.00  0.00           H  
HETATM  108  H52 UNL     1      -4.868  -2.662  -0.532  1.00  0.00           H  
HETATM  109  H53 UNL     1      -1.830   0.014  -0.711  1.00  0.00           H  
HETATM  110  H54 UNL     1      -2.021  -0.554   1.794  1.00  0.00           H  
HETATM  111  H55 UNL     1      -2.117  -2.301   1.205  1.00  0.00           H  
HETATM  112  H56 UNL     1      -0.629  -1.387   1.004  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4   55   60
CONECT    4    5    5   61
CONECT    5    6   62
CONECT    6    7
CONECT    7    8    9   33
CONECT    8   63   64   65
CONECT    9   10
CONECT   10   11   11   32
CONECT   11   12   13
CONECT   12   66   67   68
CONECT   13   14   15   15
CONECT   14   69
CONECT   15   16   31
CONECT   16   17   18   18
CONECT   17   70
CONECT   18   19   35
CONECT   19   20   29   29
CONECT   20   21   21   71
CONECT   21   22
CONECT   22   23   28
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   27
CONECT   26   76   77   78
CONECT   27   28   79   80
CONECT   28   81   82
CONECT   29   30   31
CONECT   30   83
CONECT   31   32   32
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   36
CONECT   36   37   38
CONECT   37   84
CONECT   38   39   40   40
CONECT   39   85   86   87
CONECT   40   41   88
CONECT   41   42   42   89
CONECT   42   43   90
CONECT   43   44   45   91
CONECT   44   92   93   94
CONECT   45   46   47   95
CONECT   46   96
CONECT   47   48   49   97
CONECT   48   98   99  100
CONECT   49   50   51  101
CONECT   50  102
CONECT   51   52   53  103
CONECT   52  104  105  106
CONECT   53   54   55  107
CONECT   54  108
CONECT   55   56  109
CONECT   56  110  111  112
END

HMDB0060732
     RDKit          3D
25-O-Desacetyl rifabutin
112116  0  0  0  0  0  0  0  0999 V2000
   -0.6430   -3.9514   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -3.2212   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -1.9910   -1.2384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0477   -1.9792   -2.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -3.1769   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -3.7205   -3.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -3.7602   -4.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2116   -4.9313   -5.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -2.6027   -5.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -1.5781   -4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -0.2531   -4.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.3320   -5.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.5526   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    1.9434   -3.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.0304   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.9879   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.2375   -1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.5377   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.7742   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -1.3441    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -1.4316    2.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -0.4826    3.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    0.8762    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    1.2509    3.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.0751    4.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -0.3899    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -0.9479    4.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -0.9477    4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.6812   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.9264   -0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -1.3130   -2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -2.1410   -3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -3.5119   -3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -4.5428   -3.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.4755    0.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.8265    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.9742    3.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    3.0444    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    3.9506    3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    3.4978    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    2.7478    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    2.6499    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    3.3968    1.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5331    3.2933    2.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    2.9563    1.4523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7458    2.1560    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693    2.4098    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4066    3.0769   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    0.9781    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1789    0.7706   -1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762   -0.0816    0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3151   -0.9673    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -1.0058   -0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0405   -2.3689   -0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.9209   -0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7623   -1.2405    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -4.2210   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.6902    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -4.9955   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -1.6394   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.0397   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -3.4723   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -4.7298   -6.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -5.5833   -5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -5.5713   -5.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    0.8574   -6.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    1.0330   -5.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.5044   -5.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    2.2847   -4.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    3.0991   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -2.5764    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    1.0287    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.5865    3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    1.8660    4.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    1.8762    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -0.5553    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    0.4074    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   -1.3446    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.9399    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.8322    5.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -0.2416    5.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -1.9717    4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -3.6500   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    1.4724    3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    4.9266    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    3.6323    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    4.1397    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    4.6171    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    2.1372   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    1.8438    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    4.4973    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.7662    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    2.6718    3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    4.2585    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455    3.9374    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    2.0238    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    2.8550    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    3.8693   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    3.5633   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    2.3393   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    0.7441    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    1.3980   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    0.2800    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -1.5803    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -1.6373    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -0.3099    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.8797   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683   -2.6617   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.0144   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -0.5542    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -2.3008    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -1.3873    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 19 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 18 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  3  1  0
 33  7  1  0
 32 10  1  0
 31 15  1  0
 28 22  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  6
  4 61  1  0
  5 62  1  0
  8 63  1  0
  8 64  1  0
  8 65  1  0
 12 66  1  0
 12 67  1  0
 12 68  1  0
 14 69  1  0
 17 70  1  0
 20 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
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 28 81  1  0
 28 82  1  0
 30 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  6
 44 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  1
 46 96  1  0
 47 97  1  1
 48 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  1
 50102  1  0
 51103  1  1
 52104  1  0
 52105  1  0
 52106  1  0
 53107  1  6
 54108  1  0
 55109  1  6
 56110  1  0
 56111  1  0
 56112  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₅₆N₄O₁₁

Average Molecular Weight

780.9035

Monoisotopic Molecular Weight

780.394558654

IUPAC Name

(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,13,15,17,23,27,29-heptahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-6-one

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](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C)C(C=NN1CCN(C)CC1)=C2O

InChI Identifier

InChI=1S/C41H56N4O11/c1-20-11-10-12-21(2)40(53)43-31-26(19-42-45-16-14-44(8)15-17-45)36(50)28-29(37(31)51)35(49)25(6)38-30(28)39(52)41(7,56-38)55-18-13-27(54-9)22(3)33(47)24(5)34(48)23(4)32(20)46/h10-13,18-20,22-24,27,32-34,46-51H,14-17H2,1-9H3,(H,43,53)/b11-10-,18-13-,21-12-,42-19-/t20-,22-,23+,24-,27-,32-,33+,34+,41-/m0/s1

InChI Key

KUJZTIJOBQNKDR-WINKZEBYSA-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
1-naphthol
Naphthalene
Benzofuran
Coumaran
Hydroquinone
Aryl alkyl ketone
Aryl ketone
Ketal
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Cyclic carboximidic acid
Ketone
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Dialkyl ether
Ether
Hydrazone
Organic 1,3-dipolar compound
Oxacycle
Azacycle
Polyol
Acetal
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
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: HMDB0060732)

Organ

Kidney (HMDB: HMDB0060732)
Liver (HMDB: HMDB0060732)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060732)

Cellular substructure

Cytoplasm (HMDB: HMDB0060732)
Membrane (HMDB: HMDB0060732)

Source

Endogenous

Endogenous (HMDB: HMDB0060732)

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	0.048 g/L	ALOGPS
logP	3.41	ALOGPS
logP	2.57	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-0.037	ChemAxon
pKa (Strongest Basic)	15.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	217.19 m³·mol⁻¹	ChemAxon
Polarizability	81.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	270.991	30932474
DeepCCS	[M-H]-	269.267	30932474
DeepCCS	[M-2H]-	303.3	30932474
DeepCCS	[M+Na]+	277.32	30932474
AllCCS	[M+H]+	272.6	32859911
AllCCS	[M+H-H2O]+	272.1	32859911
AllCCS	[M+NH4]+	273.1	32859911
AllCCS	[M+Na]+	273.2	32859911
AllCCS	[M-H]-	263.0	32859911
AllCCS	[M+Na-2H]-	268.4	32859911
AllCCS	[M+HCOO]-	274.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-O-Desacetyl 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](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C)C(C=NN1CCN(C)CC1)=C2O	7092.9	Standard polar	33892256
25-O-Desacetyl 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](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C)C(C=NN1CCN(C)CC1)=C2O	5311.6	Standard non polar	33892256
25-O-Desacetyl 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](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C)C(C=NN1CCN(C)CC1)=C2O	5801.2	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 - 25-O-Desacetyl rifabutin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xr-2000000900-14e0b4f1e6ed478a2ef8	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin 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 - 25-O-Desacetyl rifabutin 10V, Positive-QTOF	splash10-03dj-0200000900-46402c8cd1978afe5c60	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 20V, Positive-QTOF	splash10-0002-1000003900-4c11556a616f21c9dd38	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 40V, Positive-QTOF	splash10-0kmj-9100004100-6396a4835ebdb1f1815f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 10V, Negative-QTOF	splash10-004i-1000003900-45f4daa8b52cafe1a853	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 20V, Negative-QTOF	splash10-03di-3400007900-69b9ccaa1d08c70bcc9e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 40V, Negative-QTOF	splash10-014l-5000009000-0ca9586145715555c922	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 10V, Positive-QTOF	splash10-001i-0000000900-2e860066f0df27ae1ad1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 20V, Positive-QTOF	splash10-001i-0000000900-7cecf12cb3fc3b7fbb9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 40V, Positive-QTOF	splash10-05ar-9200000500-4f859bf07a384ffb4267	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 10V, Negative-QTOF	splash10-004i-0000001900-5fef62f00b7bad6c3a90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 20V, Negative-QTOF	splash10-004i-0000004900-68126053439fa165c41f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-O-Desacetyl rifabutin 40V, Negative-QTOF	splash10-052b-9700003200-32047cfe16bfe959ba15	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

35031772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 25-O-Desacetyl rifabutin (HMDB0060732)

MOL for HMDB0060732 (25-O-Desacetyl rifabutin)

3D MOL for HMDB0060732 (25-O-Desacetyl rifabutin)

3D SDF for HMDB0060732 (25-O-Desacetyl rifabutin)

3D-SDF for HMDB0060732 (25-O-Desacetyl rifabutin)

PDB for HMDB0060732 (25-O-Desacetyl rifabutin)

3D PDB for HMDB0060732 (25-O-Desacetyl rifabutin)

SMILES for HMDB0060732 (25-O-Desacetyl rifabutin)

INCHI for HMDB0060732 (25-O-Desacetyl rifabutin)

Structure for HMDB0060732 (25-O-Desacetyl rifabutin)

3D Structure for HMDB0060732 (25-O-Desacetyl rifabutin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra