Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:34 UTC

Update Date

2019-07-23 07:15:38 UTC

HMDB ID

HMDB0061043

Secondary Accession Numbers

HMDB61043

Metabolite Identification

Common Name

27-O-demethylrifabutin

Description

27-O-demethylrifabutin 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 07091309142D          

 60 65  0  0  0  0            999 V2000
   10.0698    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    3.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    3.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9218   -2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    2.4561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0757    3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.9891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0824    1.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0489   -0.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5097   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -2.5154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3111   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.8516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0900    0.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7441   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -1.2816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7076   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -2.1956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1308    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -0.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    1.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    0.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -2.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -3.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    2.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2304    1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472    3.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -2.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -2.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  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
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  6  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  2  0  0  0  0
 24  5  1  1  0  0  0
 25  6  1  1  0  0  0
 26  7  1  6  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 38 31  1  0  0  0  0
 39 31  1  0  0  0  0
 39 35  1  0  0  0  0
 40 24  1  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 41 32  2  0  0  0  0
 42 32  1  0  0  0  0
 43 23  1  0  0  0  0
 44 10  1  1  0  0  0
 44 42  1  0  0  0  0
 45 15  1  0  0  0  0
 45 16  1  0  0  0  0
 46 35  1  4  0  0  0
 46 43  2  0  0  0  0
 47 33  2  0  0  0  0
 47 45  1  0  0  0  0
 48 34  1  0  0  0  0
 48 45  1  0  0  0  0
 49 17  1  0  0  0  0
 49 18  1  0  0  0  0
 49 20  1  0  0  0  0
 50 28  2  0  0  0  0
 29 51  1  1  0  0  0
 36 52  1  1  0  0  0
 37 53  1  1  0  0  0
 54 38  1  0  0  0  0
 55 39  2  0  0  0  0
 56 42  2  0  0  0  0
 57 43  1  0  0  0  0
 58 19  1  0  0  0  0
 58 44  1  0  0  0  0
 59 28  1  0  0  0  0
 40 59  1  6  0  0  0
 60 41  1  0  0  0  0
 60 44  1  0  0  0  0
M  END

HMDB0061043
     RDKit          3D
27-O-demethylrifabutin
120125  0  0  0  0  0  0  0  0999 V2000
   -6.8414   -1.9000   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -2.1445   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694   -2.8346   -1.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.5914   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.7424   -1.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.5789   -1.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4607   -2.4224   -3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -4.0578   -1.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9860   -4.3252   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -4.8266   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -5.6566   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -5.2148    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -4.1454    1.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0044   -2.8941    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -4.3429    3.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -3.0321    3.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.3175    4.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.7871    5.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.0949    4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -0.2702    5.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.6319    3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -1.4122    2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -2.6408    2.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -3.7935    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -4.5844    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.6957    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -1.1570    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.2207   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    0.1124   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    1.2761   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.0816   -2.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    1.4572   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    1.2330   -4.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.9523   -3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -0.1870   -4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    0.4621   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.7220   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.9205    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.6217    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    1.3812    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    2.6616    2.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.8905    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    4.6165    3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.7545    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    5.6884    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    4.8397    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    4.6367    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    3.5149    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    2.2879    1.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5090    1.1859    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    2.5403   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3076    2.7243    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.4369   -0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6253    1.9961   -2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.7803   -1.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4801    1.6891   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -0.4877   -0.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8598   -0.3214    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.7332    3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.2751    4.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4236   -2.8102   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -1.4759   -4.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.1390   -3.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.4016   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -2.2813   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -2.6034   -3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -3.1850   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.3918   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -4.4706   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -5.1671    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -4.6814   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -6.6621   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -3.0072    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.4815    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -2.0915    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -3.8567    5.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -2.2192    5.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.6688    6.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.5319    6.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.4545   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.7629   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.4028   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.2074   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.8893   -4.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    2.5259   -4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    1.7905   -5.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2270   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114    2.4780   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    2.7463   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900   -0.9359   -4.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -0.2945   -5.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -0.4381   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    1.1490   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    0.0269   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.5373   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.9705   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    1.8314   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    4.7678    4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    6.0730    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    5.1751   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    6.5771    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    5.1614   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    5.5131    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    3.5137    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    2.0428    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.2559    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    0.2106    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    1.4389    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    3.4991   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    3.6703    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.5987   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    1.2757   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    2.0802   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.9887   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    0.6630   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842    1.5947   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.5871    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.8543    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    0.7238    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.7621    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 28 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 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 57  1  0
 57 58  1  0
 40 59  1  0
 59 60  2  0
 57  5  1  0
 24 13  1  0
 39 26  1  0
 23 16  1  0
 37 28  1  0
 59 21  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  5 64  1  1
  6 65  1  1
  7 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  6
  9 70  1  0
 10 71  1  0
 11 72  1  0
 14 73  1  0
 14 74  1  0
 14 75  1  0
 18 76  1  0
 18 77  1  0
 18 78  1  0
 20 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 49105  1  6
 50106  1  0
 50107  1  0
 50108  1  0
 51109  1  6
 52110  1  0
 53111  1  1
 54112  1  0
 54113  1  0
 54114  1  0
 55115  1  6
 56116  1  0
 57117  1  1
 58118  1  0
 58119  1  0
 58120  1  0
M  END


  Mrv0541 07091309142D          

 60 65  0  0  0  0            999 V2000
   10.0698    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    3.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    3.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9218   -2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    2.4561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0757    3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.9891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0824    1.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0489   -0.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5097   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -2.5154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3111   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.8516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0900    0.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7441   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -1.2816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7076   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -2.1956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1308    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -0.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    1.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    0.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -2.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -3.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    2.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2304    1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472    3.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -2.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -2.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  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
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  6  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  2  0  0  0  0
 24  5  1  1  0  0  0
 25  6  1  1  0  0  0
 26  7  1  6  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 38 31  1  0  0  0  0
 39 31  1  0  0  0  0
 39 35  1  0  0  0  0
 40 24  1  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 41 32  2  0  0  0  0
 42 32  1  0  0  0  0
 43 23  1  0  0  0  0
 44 10  1  1  0  0  0
 44 42  1  0  0  0  0
 45 15  1  0  0  0  0
 45 16  1  0  0  0  0
 46 35  1  4  0  0  0
 46 43  2  0  0  0  0
 47 33  2  0  0  0  0
 47 45  1  0  0  0  0
 48 34  1  0  0  0  0
 48 45  1  0  0  0  0
 49 17  1  0  0  0  0
 49 18  1  0  0  0  0
 49 20  1  0  0  0  0
 50 28  2  0  0  0  0
 29 51  1  1  0  0  0
 36 52  1  1  0  0  0
 37 53  1  1  0  0  0
 54 38  1  0  0  0  0
 55 39  2  0  0  0  0
 56 42  2  0  0  0  0
 57 43  1  0  0  0  0
 58 19  1  0  0  0  0
 58 44  1  0  0  0  0
 59 28  1  0  0  0  0
 40 59  1  6  0  0  0
 60 41  1  0  0  0  0
 60 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061043

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CN1CCC2(CC1)NC1=C3N=C(O)\C(C)=C/C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)\C=C/O[C@@]4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O11/c1-21(2)20-49-17-15-45(16-18-49)47-33-30-31-38(54)27(8)41-32(30)42(56)44(10,60-41)58-19-14-29(51)24(5)40(59-28(9)50)26(7)37(53)25(6)36(52)22(3)12-11-13-23(4)43(57)46-35(39(31)55)34(33)48-45/h11-14,19,21-22,24-26,29,36-37,40,48,51-54H,15-18,20H2,1-10H3,(H,46,57)/b12-11-,19-14-,23-13-/t22-,24-,25+,26-,29-,36+,37+,40+,44+/m1/s1

> <INCHI_KEY>
BZRNSFHHZZYSST-VBSJQSPRSA-N

> <FORMULA>
C45H60N4O11

> <MOLECULAR_WEIGHT>
832.9781

> <EXACT_MASS>
832.425858782

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.744021555538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11R,12R,13S,14R,15S,16S,17S,18R,19Z,21Z)-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-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>
3.65

> <JCHEM_LOGP>
3.4001332260621417

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.996237150187214

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.903134711138898

> <JCHEM_PKA_STRONGEST_BASIC>
8.62434516507053

> <JCHEM_POLAR_SURFACE_AREA>
220.03999999999996

> <JCHEM_REFRACTIVITY>
228.41500000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11R,12R,13S,14R,15S,16S,17S,18R,19Z,21Z)-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-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

$$$$

HMDB0061043
     RDKit          3D
27-O-demethylrifabutin
120125  0  0  0  0  0  0  0  0999 V2000
   -6.8414   -1.9000   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -2.1445   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694   -2.8346   -1.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.5914   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.7424   -1.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.5789   -1.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4607   -2.4224   -3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -4.0578   -1.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9860   -4.3252   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -4.8266   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -5.6566   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -5.2148    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -4.1454    1.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0044   -2.8941    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -4.3429    3.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -3.0321    3.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.3175    4.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.7871    5.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.0949    4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -0.2702    5.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.6319    3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -1.4122    2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -2.6408    2.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -3.7935    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -4.5844    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.6957    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -1.1570    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.2207   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    0.1124   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    1.2761   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.0816   -2.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    1.4572   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    1.2330   -4.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.9523   -3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -0.1870   -4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    0.4621   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.7220   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.9205    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.6217    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    1.3812    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    2.6616    2.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.8905    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    4.6165    3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.7545    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    5.6884    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    4.8397    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    4.6367    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    3.5149    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    2.2879    1.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5090    1.1859    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    2.5403   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3076    2.7243    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.4369   -0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6253    1.9961   -2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.7803   -1.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4801    1.6891   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -0.4877   -0.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8598   -0.3214    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.7332    3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.2751    4.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4236   -2.8102   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -1.4759   -4.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.1390   -3.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.4016   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -2.2813   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -2.6034   -3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -3.1850   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.3918   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -4.4706   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -5.1671    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -4.6814   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -6.6621   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -3.0072    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.4815    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -2.0915    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -3.8567    5.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -2.2192    5.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.6688    6.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.5319    6.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.4545   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.7629   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.4028   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.2074   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.8893   -4.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    2.5259   -4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    1.7905   -5.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2270   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114    2.4780   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    2.7463   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900   -0.9359   -4.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -0.2945   -5.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -0.4381   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    1.1490   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    0.0269   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.5373   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.9705   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    1.8314   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    4.7678    4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    6.0730    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    5.1751   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    6.5771    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    5.1614   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    5.5131    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    3.5137    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    2.0428    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.2559    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    0.2106    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    1.4389    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    3.4991   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    3.6703    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.5987   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    1.2757   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    2.0802   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.9887   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    0.6630   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842    1.5947   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.5871    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.8543    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    0.7238    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.7621    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 28 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 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 57  1  0
 57 58  1  0
 40 59  1  0
 59 60  2  0
 57  5  1  0
 24 13  1  0
 39 26  1  0
 23 16  1  0
 37 28  1  0
 59 21  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  5 64  1  1
  6 65  1  1
  7 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  6
  9 70  1  0
 10 71  1  0
 11 72  1  0
 14 73  1  0
 14 74  1  0
 14 75  1  0
 18 76  1  0
 18 77  1  0
 18 78  1  0
 20 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 49105  1  6
 50106  1  0
 50107  1  0
 50108  1  0
 51109  1  6
 52110  1  0
 53111  1  1
 54112  1  0
 54113  1  0
 54114  1  0
 55115  1  6
 56116  1  0
 57117  1  1
 58118  1  0
 58119  1  0
 58120  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      18.797   0.277   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.306   2.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.888   5.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.995   7.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.242  -4.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.377   2.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.724  -1.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.921  -4.046   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.352  -5.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.774  -5.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.598   5.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.151   5.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.116   5.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.916  -5.307   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.852  -0.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.504   1.958   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.319  -0.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.971   1.582   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.467  -5.435   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.104   0.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.428   0.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.873   4.585   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.608   5.656   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.299  -3.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.154   2.101   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.091  -0.916   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.152  -2.559   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.035  -4.488   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.494  -4.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.914  -0.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.545   0.034   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.610  -1.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.998   0.721   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.375   2.188   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.681   2.791   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.850   3.456   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.168   0.609   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.589  -1.099   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.924   1.543   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.397  -2.392   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.654  -2.979   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.198  -2.551   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.990   5.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.332  -4.098   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.444   0.876   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.222   4.080   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      10.277  -0.090   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      10.886   2.284   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      14.378   0.123   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      -3.547  -4.403   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.832  -6.197   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.482   4.403   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.789   0.826   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.402  -1.406   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.497   2.436   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.771  -1.791   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.795   6.436   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.971  -4.934   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.151  -3.140   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.878  -4.345   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   27                                                            
CONECT    9   28                                                            
CONECT   10   44                                                            
CONECT   11   12   13                                                       
CONECT   12   11   22                                                       
CONECT   13   11   23                                                       
CONECT   14   19   29                                                       
CONECT   15   17   45                                                       
CONECT   16   18   45                                                       
CONECT   17   15   49                                                       
CONECT   18   16   49                                                       
CONECT   19   14   58                                                       
CONECT   20   21   49                                                       
CONECT   21    1    2   20                                                  
CONECT   22    3   12   36                                                  
CONECT   23    4   13   43                                                  
CONECT   24    5   29   40                                                  
CONECT   25    6   36   37                                                  
CONECT   26    7   37   40                                                  
CONECT   27    8   38   41                                                  
CONECT   28    9   50   59                                                  
CONECT   29   14   24   51                                                  
CONECT   30   31   32   33                                                  
CONECT   31   30   38   39                                                  
CONECT   32   30   41   42                                                  
CONECT   33   30   34   47                                                  
CONECT   34   33   35   48                                                  
CONECT   35   34   39   46                                                  
CONECT   36   22   25   52                                                  
CONECT   37   25   26   53                                                  
CONECT   38   27   31   54                                                  
CONECT   39   31   35   55                                                  
CONECT   40   24   26   59                                                  
CONECT   41   27   32   60                                                  
CONECT   42   32   44   56                                                  
CONECT   43   23   46   57                                                  
CONECT   44   10   42   58   60                                             
CONECT   45   15   16   47   48                                             
CONECT   46   35   43                                                       
CONECT   47   33   45                                                       
CONECT   48   34   45                                                       
CONECT   49   17   18   20                                                  
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   42                                                            
CONECT   57   43                                                            
CONECT   58   19   44                                                       
CONECT   59   28   40                                                       
CONECT   60   41   44                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0061043
HETATM    1  C1  UNL     1      -6.841  -1.900  -3.659  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.045  -2.145  -2.429  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.469  -2.835  -1.503  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.804  -1.591  -2.317  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.936  -1.742  -1.200  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.730  -2.579  -1.524  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.461  -2.422  -3.036  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.951  -4.058  -1.271  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.986  -4.325  -0.414  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.721  -4.827  -1.051  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.458  -5.657  -0.062  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.706  -5.215   1.229  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.189  -4.145   1.865  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.004  -2.894   1.874  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.739  -4.343   3.255  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.170  -3.032   3.498  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.278  -2.317   4.659  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.967  -2.787   5.889  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.319  -1.095   4.638  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.273  -0.270   5.776  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.992  -0.632   3.480  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.081  -1.412   2.317  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.496  -2.641   2.311  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.267  -3.793   1.456  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.703  -4.584   0.588  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.794  -0.696   1.209  1.00  0.00           C  
HETATM   27  N1  UNL     1       2.071  -1.157   0.020  1.00  0.00           N  
HETATM   28  C20 UNL     1       2.749  -0.221  -0.756  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.073   0.112  -2.072  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.841   1.276  -2.660  1.00  0.00           C  
HETATM   31  N2  UNL     1       4.211   1.082  -2.774  1.00  0.00           N  
HETATM   32  C23 UNL     1       4.809   1.457  -3.946  1.00  0.00           C  
HETATM   33  C24 UNL     1       6.297   1.233  -4.118  1.00  0.00           C  
HETATM   34  C25 UNL     1       7.119   1.952  -3.081  1.00  0.00           C  
HETATM   35  C26 UNL     1       6.689  -0.187  -4.348  1.00  0.00           C  
HETATM   36  C27 UNL     1       4.894   0.462  -1.759  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.139  -0.722  -1.134  1.00  0.00           C  
HETATM   38  N3  UNL     1       2.934   0.920   0.076  1.00  0.00           N  
HETATM   39  C29 UNL     1       2.298   0.622   1.353  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.183   1.381   2.479  1.00  0.00           C  
HETATM   41  N4  UNL     1       2.673   2.662   2.360  1.00  0.00           N  
HETATM   42  C31 UNL     1       2.558   3.890   2.301  1.00  0.00           C  
HETATM   43  O8  UNL     1       3.016   4.616   3.448  1.00  0.00           O  
HETATM   44  C32 UNL     1       2.038   4.755   1.250  1.00  0.00           C  
HETATM   45  C33 UNL     1       3.063   5.688   0.554  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.791   4.840   0.807  1.00  0.00           C  
HETATM   47  C35 UNL     1      -0.431   4.637   1.513  1.00  0.00           C  
HETATM   48  C36 UNL     1      -1.002   3.515   1.894  1.00  0.00           C  
HETATM   49  C37 UNL     1      -1.032   2.288   1.059  1.00  0.00           C  
HETATM   50  C38 UNL     1      -1.509   1.186   1.990  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.104   2.540  -0.015  1.00  0.00           C  
HETATM   52  O9  UNL     1      -3.308   2.724   0.633  1.00  0.00           O  
HETATM   53  C40 UNL     1      -2.147   1.437  -0.997  1.00  0.00           C  
HETATM   54  C41 UNL     1      -1.625   1.996  -2.335  1.00  0.00           C  
HETATM   55  C42 UNL     1      -3.493   0.780  -1.209  1.00  0.00           C  
HETATM   56  O10 UNL     1      -4.480   1.689  -0.828  1.00  0.00           O  
HETATM   57  C43 UNL     1      -3.695  -0.488  -0.444  1.00  0.00           C  
HETATM   58  C44 UNL     1      -4.860  -0.321   0.547  1.00  0.00           C  
HETATM   59  C45 UNL     1       1.522   0.733   3.572  1.00  0.00           C  
HETATM   60  O11 UNL     1       1.323   1.275   4.754  1.00  0.00           O  
HETATM   61  H1  UNL     1      -7.424  -2.810  -3.943  1.00  0.00           H  
HETATM   62  H2  UNL     1      -6.252  -1.476  -4.480  1.00  0.00           H  
HETATM   63  H3  UNL     1      -7.638  -1.139  -3.420  1.00  0.00           H  
HETATM   64  H4  UNL     1      -4.536  -2.402  -0.520  1.00  0.00           H  
HETATM   65  H5  UNL     1      -1.799  -2.281  -1.037  1.00  0.00           H  
HETATM   66  H6  UNL     1      -1.390  -2.603  -3.261  1.00  0.00           H  
HETATM   67  H7  UNL     1      -3.031  -3.185  -3.614  1.00  0.00           H  
HETATM   68  H8  UNL     1      -2.682  -1.392  -3.383  1.00  0.00           H  
HETATM   69  H9  UNL     1      -3.336  -4.471  -2.280  1.00  0.00           H  
HETATM   70  H10 UNL     1      -3.827  -5.167   0.041  1.00  0.00           H  
HETATM   71  H11 UNL     1      -0.942  -4.681  -1.827  1.00  0.00           H  
HETATM   72  H12 UNL     1      -1.054  -6.662  -0.296  1.00  0.00           H  
HETATM   73  H13 UNL     1      -3.069  -3.007   1.650  1.00  0.00           H  
HETATM   74  H14 UNL     1      -1.999  -2.481   2.931  1.00  0.00           H  
HETATM   75  H15 UNL     1      -1.484  -2.092   1.293  1.00  0.00           H  
HETATM   76  H16 UNL     1      -1.264  -3.857   5.730  1.00  0.00           H  
HETATM   77  H17 UNL     1      -1.921  -2.219   5.990  1.00  0.00           H  
HETATM   78  H18 UNL     1      -0.363  -2.669   6.789  1.00  0.00           H  
HETATM   79  H19 UNL     1      -0.183  -0.532   6.613  1.00  0.00           H  
HETATM   80  H20 UNL     1       1.069   0.455  -1.829  1.00  0.00           H  
HETATM   81  H21 UNL     1       2.142  -0.763  -2.713  1.00  0.00           H  
HETATM   82  H22 UNL     1       2.410   1.403  -3.699  1.00  0.00           H  
HETATM   83  H23 UNL     1       2.526   2.207  -2.134  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.313   0.889  -4.807  1.00  0.00           H  
HETATM   85  H25 UNL     1       4.608   2.526  -4.236  1.00  0.00           H  
HETATM   86  H26 UNL     1       6.531   1.790  -5.090  1.00  0.00           H  
HETATM   87  H27 UNL     1       7.856   1.227  -2.630  1.00  0.00           H  
HETATM   88  H28 UNL     1       6.511   2.478  -2.333  1.00  0.00           H  
HETATM   89  H29 UNL     1       7.786   2.746  -3.518  1.00  0.00           H  
HETATM   90  H30 UNL     1       5.890  -0.936  -4.164  1.00  0.00           H  
HETATM   91  H31 UNL     1       7.074  -0.294  -5.388  1.00  0.00           H  
HETATM   92  H32 UNL     1       7.524  -0.438  -3.651  1.00  0.00           H  
HETATM   93  H33 UNL     1       5.146   1.149  -0.888  1.00  0.00           H  
HETATM   94  H34 UNL     1       5.890   0.027  -2.010  1.00  0.00           H  
HETATM   95  H35 UNL     1       4.100  -1.537  -1.854  1.00  0.00           H  
HETATM   96  H36 UNL     1       4.680  -0.970  -0.212  1.00  0.00           H  
HETATM   97  H37 UNL     1       3.421   1.831  -0.134  1.00  0.00           H  
HETATM   98  H38 UNL     1       2.458   4.768   4.252  1.00  0.00           H  
HETATM   99  H39 UNL     1       3.785   6.073   1.276  1.00  0.00           H  
HETATM  100  H40 UNL     1       3.491   5.175  -0.330  1.00  0.00           H  
HETATM  101  H41 UNL     1       2.546   6.577   0.146  1.00  0.00           H  
HETATM  102  H42 UNL     1       0.696   5.161  -0.269  1.00  0.00           H  
HETATM  103  H43 UNL     1      -1.078   5.513   1.822  1.00  0.00           H  
HETATM  104  H44 UNL     1      -1.483   3.514   2.898  1.00  0.00           H  
HETATM  105  H45 UNL     1      -0.072   2.043   0.614  1.00  0.00           H  
HETATM  106  H46 UNL     1      -2.635   1.256   2.049  1.00  0.00           H  
HETATM  107  H47 UNL     1      -1.143   0.211   1.716  1.00  0.00           H  
HETATM  108  H48 UNL     1      -1.175   1.439   3.008  1.00  0.00           H  
HETATM  109  H49 UNL     1      -1.844   3.499  -0.525  1.00  0.00           H  
HETATM  110  H50 UNL     1      -3.633   3.670   0.588  1.00  0.00           H  
HETATM  111  H51 UNL     1      -1.446   0.599  -0.774  1.00  0.00           H  
HETATM  112  H52 UNL     1      -1.958   1.276  -3.122  1.00  0.00           H  
HETATM  113  H53 UNL     1      -0.546   2.080  -2.376  1.00  0.00           H  
HETATM  114  H54 UNL     1      -2.136   2.989  -2.474  1.00  0.00           H  
HETATM  115  H55 UNL     1      -3.619   0.663  -2.304  1.00  0.00           H  
HETATM  116  H56 UNL     1      -5.284   1.595  -1.397  1.00  0.00           H  
HETATM  117  H57 UNL     1      -2.798  -0.587   0.193  1.00  0.00           H  
HETATM  118  H58 UNL     1      -5.762  -0.854   0.220  1.00  0.00           H  
HETATM  119  H59 UNL     1      -5.144   0.724   0.698  1.00  0.00           H  
HETATM  120  H60 UNL     1      -4.580  -0.762   1.530  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   57   64
CONECT    6    7    8   65
CONECT    7   66   67   68
CONECT    8    9   10   69
CONECT    9   70
CONECT   10   11   11   71
CONECT   11   12   72
CONECT   12   13
CONECT   13   14   15   24
CONECT   14   73   74   75
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   76   77   78
CONECT   19   20   21   21
CONECT   20   79
CONECT   21   22   59
CONECT   22   23   23   26
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   27   39
CONECT   27   28
CONECT   28   29   37   38
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32   36
CONECT   32   33   84   85
CONECT   33   34   35   86
CONECT   34   87   88   89
CONECT   35   90   91   92
CONECT   36   37   93   94
CONECT   37   95   96
CONECT   38   39   97
CONECT   39   40   40
CONECT   40   41   59
CONECT   41   42   42
CONECT   42   43   44
CONECT   43   98
CONECT   44   45   46   46
CONECT   45   99  100  101
CONECT   46   47  102
CONECT   47   48   48  103
CONECT   48   49  104
CONECT   49   50   51  105
CONECT   50  106  107  108
CONECT   51   52   53  109
CONECT   52  110
CONECT   53   54   55  111
CONECT   54  112  113  114
CONECT   55   56   57  115
CONECT   56  116
CONECT   57   58  117
CONECT   58  118  119  120
CONECT   59   60   60
END

HMDB0061043
     RDKit          3D
27-O-demethylrifabutin
120125  0  0  0  0  0  0  0  0999 V2000
   -6.8414   -1.9000   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -2.1445   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694   -2.8346   -1.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.5914   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.7424   -1.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.5789   -1.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4607   -2.4224   -3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -4.0578   -1.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9860   -4.3252   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -4.8266   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -5.6566   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -5.2148    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -4.1454    1.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0044   -2.8941    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -4.3429    3.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -3.0321    3.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.3175    4.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.7871    5.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.0949    4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -0.2702    5.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.6319    3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -1.4122    2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -2.6408    2.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -3.7935    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -4.5844    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.6957    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -1.1570    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.2207   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    0.1124   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    1.2761   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.0816   -2.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    1.4572   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    1.2330   -4.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.9523   -3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -0.1870   -4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    0.4621   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.7220   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.9205    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.6217    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    1.3812    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    2.6616    2.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.8905    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    4.6165    3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.7545    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    5.6884    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    4.8397    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    4.6367    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    3.5149    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    2.2879    1.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5090    1.1859    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    2.5403   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3076    2.7243    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.4369   -0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6253    1.9961   -2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.7803   -1.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4801    1.6891   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -0.4877   -0.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8598   -0.3214    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.7332    3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.2751    4.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4236   -2.8102   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -1.4759   -4.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.1390   -3.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.4016   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -2.2813   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -2.6034   -3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -3.1850   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.3918   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -4.4706   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -5.1671    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -4.6814   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -6.6621   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -3.0072    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.4815    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -2.0915    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -3.8567    5.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -2.2192    5.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.6688    6.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.5319    6.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.4545   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.7629   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.4028   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.2074   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.8893   -4.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    2.5259   -4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    1.7905   -5.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2270   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114    2.4780   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    2.7463   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900   -0.9359   -4.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -0.2945   -5.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -0.4381   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    1.1490   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    0.0269   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.5373   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.9705   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    1.8314   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    4.7678    4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    6.0730    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    5.1751   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    6.5771    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    5.1614   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    5.5131    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    3.5137    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    2.0428    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.2559    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    0.2106    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    1.4389    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    3.4991   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    3.6703    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.5987   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    1.2757   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    2.0802   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.9887   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    0.6630   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842    1.5947   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.5871    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.8543    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    0.7238    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.7621    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 28 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 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 57  1  0
 57 58  1  0
 40 59  1  0
 59 60  2  0
 57  5  1  0
 24 13  1  0
 39 26  1  0
 23 16  1  0
 37 28  1  0
 59 21  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  5 64  1  1
  6 65  1  1
  7 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  6
  9 70  1  0
 10 71  1  0
 11 72  1  0
 14 73  1  0
 14 74  1  0
 14 75  1  0
 18 76  1  0
 18 77  1  0
 18 78  1  0
 20 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 49105  1  6
 50106  1  0
 50107  1  0
 50108  1  0
 51109  1  6
 52110  1  0
 53111  1  1
 54112  1  0
 54113  1  0
 54114  1  0
 55115  1  6
 56116  1  0
 57117  1  1
 58118  1  0
 58119  1  0
 58120  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₅H₆₀N₄O₁₁

Average Molecular Weight

832.9781

Monoisotopic Molecular Weight

832.425858782

IUPAC Name

(7S,9Z,11R,12R,13S,14R,15S,16S,17S,18R,19Z,21Z)-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-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

CC(C)CN1CCC2(CC1)NC1=C3N=C(O)\C(C)=C/C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)\C=C/O[C@@]4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O

InChI Identifier

InChI=1S/C45H60N4O11/c1-21(2)20-49-17-15-45(16-18-49)47-33-30-31-38(54)27(8)41-32(30)42(56)44(10,60-41)58-19-14-29(51)24(5)40(59-28(9)50)26(7)37(53)25(6)36(52)22(3)12-11-13-23(4)43(57)46-35(39(31)55)34(33)48-45/h11-14,19,21-22,24-26,29,36-37,40,48,51-54H,15-18,20H2,1-10H3,(H,46,57)/b12-11-,19-14-,23-13-/t22-,24-,25+,26-,29-,36+,37+,40+,44+/m1/s1

InChI Key

BZRNSFHHZZYSST-VBSJQSPRSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Kidney (HMDB: HMDB0061043)
Liver (HMDB: HMDB0061043)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061043)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061043)

Cellular substructure

Cytoplasm (HMDB: HMDB0061043)
Membrane (HMDB: HMDB0061043)

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	3.65	ALOGPS
logP	3.4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	228.42 m³·mol⁻¹	ChemAxon
Polarizability	88.74 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	274.32	30932474
DeepCCS	[M-H]-	272.664	30932474
DeepCCS	[M-2H]-	306.696	30932474
DeepCCS	[M+Na]+	280.477	30932474
AllCCS	[M+H]+	281.2	32859911
AllCCS	[M+H-H2O]+	280.9	32859911
AllCCS	[M+NH4]+	281.4	32859911
AllCCS	[M+Na]+	281.4	32859911
AllCCS	[M-H]-	253.2	32859911
AllCCS	[M+Na-2H]-	259.1	32859911
AllCCS	[M+HCOO]-	265.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
27-O-demethylrifabutin	CC(C)CN1CCC2(CC1)NC1=C3N=C(O)\C(C)=C/C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)\C=C/O[C@@]4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O	7642.5	Standard polar	33892256
27-O-demethylrifabutin	CC(C)CN1CCC2(CC1)NC1=C3N=C(O)\C(C)=C/C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)\C=C/O[C@@]4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O	4436.4	Standard non polar	33892256
27-O-demethylrifabutin	CC(C)CN1CCC2(CC1)NC1=C3N=C(O)\C(C)=C/C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)\C=C/O[C@@]4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O	5684.1	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 - 27-O-demethylrifabutin 10V, Positive-QTOF	splash10-014j-2000000890-cb96b67c2be212009132	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 20V, Positive-QTOF	splash10-0a4j-5000000920-d3384f9de939f82c9236	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 40V, Positive-QTOF	splash10-0a4i-9000003600-1d6bb2691a99e3a043ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 10V, Negative-QTOF	splash10-01q9-0000000590-afd53580515c3a59cca1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 20V, Negative-QTOF	splash10-0759-3000000970-59e04bd3836323fb98f3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 40V, Negative-QTOF	splash10-05al-3000001900-795eb8b6fbecd5b6bcc7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 10V, Positive-QTOF	splash10-053r-0000000590-5c8a4f46c37fc0f7b7fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 20V, Positive-QTOF	splash10-0ab9-0000000910-6e7224431db205fd6ca1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 40V, Positive-QTOF	splash10-090r-0000000930-9f2ba640efd887673a7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 10V, Negative-QTOF	splash10-05ai-4000000970-82485cd65d73167a49f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 20V, Negative-QTOF	splash10-0a4i-9000000100-c67f17676cea43e6ac26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-O-demethylrifabutin 40V, Negative-QTOF	splash10-0a4i-2100004930-4a8b7762aad5a7fbcdd9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156908058

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 27-O-demethylrifabutin (HMDB0061043)

MOL for HMDB0061043 (27-O-demethylrifabutin)

3D MOL for HMDB0061043 (27-O-demethylrifabutin)

3D SDF for HMDB0061043 (27-O-demethylrifabutin)

3D-SDF for HMDB0061043 (27-O-demethylrifabutin)

PDB for HMDB0061043 (27-O-demethylrifabutin)

3D PDB for HMDB0061043 (27-O-demethylrifabutin)

SMILES for HMDB0061043 (27-O-demethylrifabutin)

INCHI for HMDB0061043 (27-O-demethylrifabutin)

Structure for HMDB0061043 (27-O-demethylrifabutin)

3D Structure for HMDB0061043 (27-O-demethylrifabutin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra