data_22B
# 
_chem_comp.id                                    22B 
_chem_comp.name                                  BACTERIORUBERIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H76 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        741.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     22B 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
22B C1   C1   C 0 1 N N N 59.730 10.368 42.591 -9.444  -14.689 22.496 C1   22B 1   
22B C2   C2   C 0 1 N N N 58.412 11.193 42.656 -8.039  -15.382 22.424 C2   22B 2   
22B C3   C3   C 0 1 N N N 58.313 12.197 41.439 -7.511  -15.397 20.995 C3   22B 3   
22B C4   C4   C 0 1 N N N 58.313 11.710 39.977 -6.422  -14.755 20.538 C4   22B 4   
22B C5   C5   C 0 1 N N N 58.267 12.667 38.766 -5.919  -14.773 19.165 C5   22B 5   
22B C6   C6   C 0 1 N N N 58.301 12.020 37.504 -4.815  -14.104 18.769 C6   22B 6   
22B C7   C7   C 0 1 N N N 58.435 12.693 36.260 -4.221  -14.044 17.449 C7   22B 7   
22B C8   C8   C 0 1 N N N 58.549 12.012 35.158 -3.112  -13.342 17.160 C8   22B 8   
22B C9   C9   C 0 1 N N N 58.757 12.653 33.882 -2.466  -13.242 15.851 C9   22B 9   
22B C10  C10  C 0 1 N N N 58.899 11.755 32.886 -1.349  -12.522 15.613 C10  22B 10  
22B C11  C11  C 0 1 N N N 59.084 12.038 31.622 -0.639  -12.361 14.360 C11  22B 11  
22B C12  C12  C 0 1 N N N 59.241 11.016 30.706 0.472   -11.614 14.238 C12  22B 12  
22B C13  C13  C 0 1 N N N 59.519 11.208 29.263 1.214   -11.418 12.994 C13  22B 13  
22B C14  C14  C 0 1 N N N 59.660 10.051 28.584 2.322   -10.650 12.959 C14  22B 14  
22B C15  C15  C 0 1 N N N 60.027 9.910  27.175 3.157   -10.363 11.809 C15  22B 15  
22B C16  C16  C 0 1 N N N 61.037 11.268 42.611 -9.393  -13.231 22.010 C16  22B 16  
22B C17  C17  C 0 1 N N N 59.856 9.359  43.797 -10.024 -14.695 23.920 C17  22B 17  
22B C18  C18  C 0 1 N N N 58.238 14.127 38.936 -6.649  -15.625 18.156 C18  22B 18  
22B C19  C19  C 0 1 N N N 58.852 14.177 33.699 -3.093  -14.004 14.707 C19  22B 19  
22B C20  C20  C 0 1 N N N 59.687 12.594 28.665 0.588   -12.113 11.815 C20  22B 20  
22B C21  C21  C 0 1 N N N 58.364 12.043 43.972 -7.998  -16.767 23.128 C21  22B 21  
22B C22  C22  C 0 1 N N N 57.045 11.680 44.701 -6.571  -17.315 23.311 C22  22B 22  
22B C23  C23  C 0 1 N N N 56.024 12.854 44.841 -6.503  -18.694 23.999 C23  22B 23  
22B C24  C24  C 0 1 N N N 56.694 14.051 45.571 -7.256  -19.773 23.219 C24  22B 24  
22B C25  C25  C 0 1 N N N 55.551 13.292 43.424 -5.038  -19.098 24.190 C25  22B 25  
22B O26  O26  O 0 1 N N N 59.802 9.512  41.295 -10.371 -15.374 21.648 O26  22B 26  
22B O27  O27  O 0 1 N N N 54.795 12.387 45.606 -7.097  -18.580 25.295 O27  22B 27  
22B C38  C38  C 0 1 N N N 61.553 5.253  18.854 10.669  -6.436  6.662  C38  22B 28  
22B C39  C39  C 0 1 N N N 61.332 5.136  20.285 9.955   -6.608  7.921  C39  22B 29  
22B C40  C40  C 0 1 N N N 61.217 6.362  21.124 8.840   -7.338  8.122  C40  22B 30  
22B C41  C41  C 0 1 N N N 60.970 6.239  22.500 8.114   -7.524  9.364  C41  22B 31  
22B C42  C42  C 0 1 N N N 60.844 7.348  23.261 7.006   -8.279  9.451  C42  22B 32  
22B C43  C43  C 0 1 N N N 60.608 7.312  24.638 6.215   -8.518  10.659 C43  22B 33  
22B C44  C44  C 0 1 N N N 60.484 8.622  25.335 5.108   -9.290  10.677 C44  22B 34  
22B C45  C45  C 0 1 N N N 60.126 8.726  26.626 4.257   -9.592  11.810 C45  22B 35  
22B C50  C50  C 0 1 N N N 60.474 5.944  25.426 6.635   -7.819  11.928 C50  22B 36  
22B C26  C26  C 0 1 N N N ?      ?      ?      10.580  -5.846  9.063  C26  22B 37  
22B C27  C27  C 0 1 N N N ?      ?      ?      11.780  -5.721  6.415  C27  22B 38  
22B C28  C28  C 0 1 N N N ?      ?      ?      12.471  -5.565  5.153  C28  22B 39  
22B C29  C29  C 0 1 N N N ?      ?      ?      13.586  -4.851  4.892  C29  22B 40  
22B C30  C30  C 0 1 N N N ?      ?      ?      14.330  -4.052  5.929  C30  22B 41  
22B C31  C31  C 0 1 N N N ?      ?      ?      14.100  -4.848  3.522  C31  22B 42  
22B C32  C32  C 0 1 N N N ?      ?      ?      15.189  -4.201  3.074  C32  22B 43  
22B C33  C33  C 0 1 N N N ?      ?      ?      15.722  -4.199  1.642  C33  22B 44  
22B C34  C34  C 0 1 N N N ?      ?      ?      17.122  -4.864  1.514  C34  22B 45  
22B C35  C35  C 0 1 N N N ?      ?      ?      17.160  -6.301  2.060  C35  22B 46  
22B C36  C36  C 0 1 N N N ?      ?      ?      18.511  -7.032  1.912  C36  22B 47  
22B C37  C37  C 0 1 N N N ?      ?      ?      18.967  -7.108  0.453  C37  22B 48  
22B C46  C46  C 0 1 N N N ?      ?      ?      19.606  -6.419  2.787  C46  22B 49  
22B O1   O1   O 0 1 N N N ?      ?      ?      18.291  -8.375  2.367  O1   22B 50  
22B C47  C47  C 0 1 N N N ?      ?      ?      15.614  -2.760  1.029  C47  22B 51  
22B C48  C48  C 0 1 N N N ?      ?      ?      16.134  -2.685  -0.411 C48  22B 52  
22B C49  C49  C 0 1 N N N ?      ?      ?      16.307  -1.675  1.868  C49  22B 53  
22B O2   O2   O 0 1 N N N ?      ?      ?      14.215  -2.430  0.968  O2   22B 54  
22B H501 1H50 H 0 0 N N N 60.443 5.109  24.710 6.623   -6.731  11.795 H501 22B 55  
22B H502 2H50 H 0 0 N N N 61.338 5.821  26.096 5.968   -8.046  12.767 H502 22B 56  
22B H503 3H50 H 0 0 N N N 59.548 5.952  26.020 7.642   -8.130  12.227 H503 22B 57  
22B H44  H44  H 0 1 N N N 60.690 9.525  24.780 4.789   -9.784  9.760  H44  22B 58  
22B H45  H45  H 0 1 N N N 59.921 7.839  27.207 4.587   -9.162  12.753 H45  22B 59  
22B H15  H15  H 0 1 N N N 60.218 10.792 26.582 2.851   -10.774 10.852 H15  22B 60  
22B H14  H14  H 0 1 N N N 59.485 9.139  29.135 2.628   -10.155 13.880 H14  22B 61  
22B H201 1H20 H 0 0 N N N 59.728 13.340 29.472 1.220   -12.113 10.924 H201 22B 62  
22B H202 2H20 H 0 0 N N N 60.620 12.632 28.084 0.389   -13.165 12.053 H202 22B 63  
22B H203 3H20 H 0 0 N N N 58.835 12.814 28.005 -0.362  -11.636 11.550 H203 22B 64  
22B H12  H12  H 0 1 N N N 59.155 10.002 31.068 0.864   -11.082 15.102 H12  22B 65  
22B H11  H11  H 0 1 N N N 59.114 13.067 31.296 -1.030  -12.866 13.483 H11  22B 66  
22B H10  H10  H 0 1 N N N 58.856 10.710 33.155 -0.897  -11.994 16.454 H10  22B 67  
22B H191 1H19 H 0 0 N N N 58.875 14.664 34.685 -4.094  -13.618 14.486 H191 22B 68  
22B H192 2H19 H 0 0 N N N 59.771 14.423 33.147 -2.508  -13.925 13.784 H192 22B 69  
22B H193 3H19 H 0 0 N N N 57.978 14.533 33.134 -3.168  -15.071 14.945 H193 22B 70  
22B H8   H8   H 0 1 N N N 58.486 10.935 35.199 -2.654  -12.785 17.973 H8   22B 71  
22B H7   H7   H 0 1 N N N 58.442 13.773 36.229 -4.789  -14.551 16.675 H7   22B 72  
22B H6   H6   H 0 1 N N N 58.220 10.943 37.488 -4.277  -13.500 19.498 H6   22B 73  
22B H181 1H18 H 0 0 N N N 58.231 14.372 40.008 -6.155  -15.626 17.177 H181 22B 74  
22B H182 2H18 H 0 0 N N N 59.129 14.569 38.465 -6.701  -16.667 18.489 H182 22B 75  
22B H183 3H18 H 0 0 N N N 57.333 14.533 38.461 -7.666  -15.250 17.999 H183 22B 76  
22B H4   H4   H 0 1 N N N 58.347 10.647 39.790 -5.833  -14.191 21.255 H4   22B 77  
22B H3   H3   H 0 1 N N N 58.243 13.256 41.638 -8.089  -16.022 20.318 H3   22B 78  
22B H2   H2   H 0 1 N N N 57.578 10.477 42.625 -7.344  -14.742 22.988 H2   22B 79  
22B H211 1H21 H 0 0 N N N 59.229 11.808 44.609 -8.606  -17.493 22.577 H211 22B 80  
22B H212 2H21 H 0 0 N N N 58.401 13.118 43.744 -8.448  -16.674 24.122 H212 22B 81  
22B H221 1H22 H 0 0 N N N 56.556 10.879 44.128 -6.012  -16.597 23.925 H221 22B 82  
22B H222 2H22 H 0 0 N N N 57.325 11.388 45.724 -6.068  -17.373 22.339 H222 22B 83  
22B H241 1H24 H 0 0 N N N 56.852 13.794 46.629 -7.097  -20.761 23.666 H241 22B 84  
22B H242 2H24 H 0 0 N N N 57.662 14.273 45.099 -8.338  -19.603 23.245 H242 22B 85  
22B H243 3H24 H 0 0 N N N 56.041 14.934 45.502 -6.933  -19.811 22.176 H243 22B 86  
22B H251 1H25 H 0 0 N N N 54.456 13.395 43.418 -4.514  -18.374 24.823 H251 22B 87  
22B H252 2H25 H 0 0 N N N 56.012 14.257 43.166 -4.960  -20.064 24.701 H252 22B 88  
22B H253 3H25 H 0 0 N N N 55.851 12.533 42.687 -4.512  -19.168 23.233 H253 22B 89  
22B H27  H27  H 0 1 N N N 55.012 12.290 46.526 -6.373  -18.386 25.909 H27  22B 90  
22B H161 1H16 H 0 0 N N N 61.355 11.476 41.579 -9.148  -13.165 20.945 H161 22B 91  
22B H162 2H16 H 0 0 N N N 60.822 12.216 43.126 -10.375 -12.752 22.113 H162 22B 92  
22B H163 3H16 H 0 0 N N N 61.840 10.736 43.142 -8.664  -12.644 22.578 H163 22B 93  
22B H171 1H17 H 0 0 N N N 59.885 8.329  43.412 -10.964 -14.132 23.959 H171 22B 94  
22B H172 2H17 H 0 0 N N N 60.781 9.568  44.355 -10.280 -15.706 24.252 H172 22B 95  
22B H173 3H17 H 0 0 N N N 58.990 9.476  44.465 -9.328  -14.250 24.638 H173 22B 96  
22B H26  H26  H 0 1 N N N 59.817 10.085 40.537 -10.051 -16.285 21.578 H26  22B 97  
22B H42  H42  H 0 1 N N N 60.930 8.312  22.781 6.622   -8.718  8.532  H42  22B 98  
22B H41  H41  H 0 1 N N N 60.881 5.261  22.949 8.488   -6.998  10.236 H41  22B 99  
22B H40  H40  H 0 1 N N N 61.323 7.339  20.676 8.411   -7.854  7.264  H40  22B 100 
22B H261 1H26 H 0 0 N N N ?      ?      ?      11.615  -6.165  9.221  H261 22B 101 
22B H262 2H26 H 0 0 N N N ?      ?      ?      10.046  -6.001  10.006 H262 22B 102 
22B H263 3H26 H 0 0 N N N ?      ?      ?      10.579  -4.771  8.856  H263 22B 103 
22B H38  H38  H 0 1 N N N 62.461 5.386  18.284 10.197  -6.928  5.812  H38  22B 104 
22B H1   H1   H 0 1 N N N ?      ?      ?      12.195  -5.130  7.228  H1   22B 105 
22B H28  H28  H 0 1 N N N ?      ?      ?      11.992  -6.122  4.348  H28  22B 106 
22B H301 1H30 H 0 0 N N N ?      ?      ?      15.305  -4.505  6.140  H301 22B 107 
22B H302 2H30 H 0 0 N N N ?      ?      ?      13.786  -3.971  6.874  H302 22B 108 
22B H303 3H30 H 0 0 N N N ?      ?      ?      14.487  -3.023  5.586  H303 22B 109 
22B H31  H31  H 0 1 N N N ?      ?      ?      13.556  -5.478  2.820  H31  22B 110 
22B H32  H32  H 0 1 N N N ?      ?      ?      15.796  -3.628  3.772  H32  22B 111 
22B H33  H33  H 0 1 N N N ?      ?      ?      15.013  -4.839  1.096  H33  22B 112 
22B H341 1H34 H 0 0 N N N ?      ?      ?      17.459  -4.838  0.474  H341 22B 113 
22B H342 2H34 H 0 0 N N N ?      ?      ?      17.857  -4.295  2.095  H342 22B 114 
22B H351 1H35 H 0 0 N N N ?      ?      ?      16.888  -6.280  3.125  H351 22B 115 
22B H352 2H35 H 0 0 N N N ?      ?      ?      16.385  -6.916  1.592  H352 22B 116 
22B H371 1H37 H 0 0 N N N ?      ?      ?      18.188  -7.556  -0.175 H371 22B 117 
22B H372 2H37 H 0 0 N N N ?      ?      ?      19.850  -7.750  0.354  H372 22B 118 
22B H373 3H37 H 0 0 N N N ?      ?      ?      19.219  -6.124  0.046  H373 22B 119 
22B H461 1H46 H 0 0 N N N ?      ?      ?      20.509  -7.040  2.773  H461 22B 120 
22B H462 2H46 H 0 0 N N N ?      ?      ?      19.284  -6.368  3.833  H462 22B 121 
22B H463 3H46 H 0 0 N N N ?      ?      ?      19.883  -5.413  2.458  H463 22B 122 
22B HO1  HO1  H 0 1 N N N ?      ?      ?      17.726  -8.302  3.148  HO1  22B 123 
22B H481 1H48 H 0 0 N N N ?      ?      ?      17.215  -2.839  -0.468 H481 22B 124 
22B H482 2H48 H 0 0 N N N ?      ?      ?      15.914  -1.706  -0.855 H482 22B 125 
22B H483 3H48 H 0 0 N N N ?      ?      ?      15.629  -3.421  -1.046 H483 22B 126 
22B H491 1H49 H 0 0 N N N ?      ?      ?      16.219  -0.696  1.381  H491 22B 127 
22B H492 2H49 H 0 0 N N N ?      ?      ?      15.832  -1.555  2.847  H492 22B 128 
22B H493 3H49 H 0 0 N N N ?      ?      ?      17.372  -1.880  2.014  H493 22B 129 
22B HO2  HO2  H 0 1 N N N ?      ?      ?      13.888  -2.825  0.150  HO2  22B 130 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
22B C1  C2   SING N N 1   
22B C1  C16  SING N N 2   
22B C1  C17  SING N N 3   
22B C1  O26  SING N N 4   
22B C2  C3   SING N N 5   
22B C2  C21  SING N N 6   
22B C2  H2   SING N N 7   
22B C3  C4   DOUB N N 8   
22B C3  H3   SING N N 9   
22B C4  C5   SING N N 10  
22B C4  H4   SING N N 11  
22B C5  C6   DOUB N N 12  
22B C5  C18  SING N N 13  
22B C6  C7   SING N N 14  
22B C6  H6   SING N N 15  
22B C7  C8   DOUB N N 16  
22B C7  H7   SING N N 17  
22B C8  C9   SING N N 18  
22B C8  H8   SING N N 19  
22B C9  C10  DOUB N N 20  
22B C9  C19  SING N N 21  
22B C10 C11  SING N N 22  
22B C10 H10  SING N N 23  
22B C11 C12  DOUB N N 24  
22B C11 H11  SING N N 25  
22B C12 C13  SING N N 26  
22B C12 H12  SING N N 27  
22B C13 C14  DOUB N N 28  
22B C13 C20  SING N N 29  
22B C14 C15  SING N N 30  
22B C14 H14  SING N N 31  
22B C15 C45  DOUB N N 32  
22B C15 H15  SING N N 33  
22B C16 H161 SING N N 34  
22B C16 H162 SING N N 35  
22B C16 H163 SING N N 36  
22B C17 H171 SING N N 37  
22B C17 H172 SING N N 38  
22B C17 H173 SING N N 39  
22B C18 H181 SING N N 40  
22B C18 H182 SING N N 41  
22B C18 H183 SING N N 42  
22B C19 H191 SING N N 43  
22B C19 H192 SING N N 44  
22B C19 H193 SING N N 45  
22B C20 H201 SING N N 46  
22B C20 H202 SING N N 47  
22B C20 H203 SING N N 48  
22B C21 C22  SING N N 49  
22B C21 H211 SING N N 50  
22B C21 H212 SING N N 51  
22B C22 C23  SING N N 52  
22B C22 H221 SING N N 53  
22B C22 H222 SING N N 54  
22B C23 C24  SING N N 55  
22B C23 C25  SING N N 56  
22B C23 O27  SING N N 57  
22B C24 H241 SING N N 58  
22B C24 H242 SING N N 59  
22B C24 H243 SING N N 60  
22B C25 H251 SING N N 61  
22B C25 H252 SING N N 62  
22B C25 H253 SING N N 63  
22B O26 H26  SING N N 64  
22B O27 H27  SING N N 65  
22B C38 C39  SING N N 66  
22B C38 C27  DOUB N N 67  
22B C38 H38  SING N N 68  
22B C39 C40  DOUB N N 69  
22B C39 C26  SING N N 70  
22B C40 C41  SING N N 71  
22B C40 H40  SING N N 72  
22B C41 C42  DOUB N N 73  
22B C41 H41  SING N N 74  
22B C42 C43  SING N N 75  
22B C42 H42  SING N N 76  
22B C43 C50  SING N N 77  
22B C43 C44  DOUB N N 78  
22B C44 C45  SING N N 79  
22B C44 H44  SING N N 80  
22B C45 H45  SING N N 81  
22B C50 H501 SING N N 82  
22B C50 H502 SING N N 83  
22B C50 H503 SING N N 84  
22B C26 H261 SING N N 85  
22B C26 H262 SING N N 86  
22B C26 H263 SING N N 87  
22B C27 C28  SING N N 88  
22B C27 H1   SING N N 89  
22B C28 C29  DOUB N N 90  
22B C28 H28  SING N N 91  
22B C29 C30  SING N N 92  
22B C29 C31  SING N N 93  
22B C30 H301 SING N N 94  
22B C30 H302 SING N N 95  
22B C30 H303 SING N N 96  
22B C31 C32  DOUB N N 97  
22B C31 H31  SING N N 98  
22B C32 C33  SING N N 99  
22B C32 H32  SING N N 100 
22B C33 C34  SING N N 101 
22B C33 C47  SING N N 102 
22B C33 H33  SING N N 103 
22B C34 C35  SING N N 104 
22B C34 H341 SING N N 105 
22B C34 H342 SING N N 106 
22B C35 C36  SING N N 107 
22B C35 H351 SING N N 108 
22B C35 H352 SING N N 109 
22B C36 C37  SING N N 110 
22B C36 C46  SING N N 111 
22B C36 O1   SING N N 112 
22B C37 H371 SING N N 113 
22B C37 H372 SING N N 114 
22B C37 H373 SING N N 115 
22B C46 H461 SING N N 116 
22B C46 H462 SING N N 117 
22B C46 H463 SING N N 118 
22B O1  HO1  SING N N 119 
22B C47 C48  SING N N 120 
22B C47 C49  SING N N 121 
22B C47 O2   SING N N 122 
22B C48 H481 SING N N 123 
22B C48 H482 SING N N 124 
22B C48 H483 SING N N 125 
22B C49 H491 SING N N 126 
22B C49 H492 SING N N 127 
22B C49 H493 SING N N 128 
22B O2  HO2  SING N N 129 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
22B SMILES           ACDLabs              10.04 OC(CCC(/C=C\C(=C\C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(CCC(O)(C)C)C(O)(C)C)C)C)C)C)C)C)C(O)(C)C)(C)C 
22B InChI            InChI                1.02b 
;InChI=1/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20?,33-31+,34-32?,39-21+,40-22+,41-25+,42-26?,43-29+,44-30?/t45-,46?/m1/s1
;
22B InChIKey         InChI                1.02b UVCQMCCIAHQDAF-CUMPQFAQBQ 
22B SMILES_CANONICAL CACTVS               3.341 CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O 
22B SMILES           CACTVS               3.341 CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=C[CH](CCC(C)(C)O)C(C)(C)O 
22B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O 
22B SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
22B "SYSTEMATIC NAME" ACDLabs              10.04 "(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-5,32-bis(1-hydroxy-1-methylethyl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol (non-preferred name)" 
22B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-hexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol                      
# 
