data_MQ8
# 
_chem_comp.id                                    MQ8 
_chem_comp.name                                  "MENAQUINONE 8" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C51 H72 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        717.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MQ8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EYS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
MQ8 C1   C1   C 0 1 N N N 25.929 35.701 49.158 2.207  1.311  -9.767  C1   MQ8 1   
MQ8 O1   O1   O 0 1 N N N 26.150 34.502 49.049 3.231  1.965  -9.756  O1   MQ8 2   
MQ8 C2   C2   C 0 1 N N N 24.967 36.433 48.365 2.183  -0.036 -9.168  C2   MQ8 3   
MQ8 C2M  C2M  C 0 1 N N N 24.222 35.496 47.427 3.436  -0.595 -8.544  C2M  MQ8 4   
MQ8 C3   C3   C 0 1 N N N 24.808 37.761 48.498 1.063  -0.771 -9.172  C3   MQ8 5   
MQ8 C4   C4   C 0 1 N N N 25.620 38.456 49.456 -0.178 -0.256 -9.780  C4   MQ8 6   
MQ8 O4   O4   O 0 1 N N N 25.459 39.675 49.575 -1.185 -0.937 -9.780  O4   MQ8 7   
MQ8 C5   C5   C 0 1 Y N N 26.618 37.743 50.249 -0.195 1.092  -10.384 C5   MQ8 8   
MQ8 C6   C6   C 0 1 Y N N 27.414 38.393 51.183 -1.353 1.602  -10.958 C6   MQ8 9   
MQ8 C7   C7   C 0 1 Y N N 28.376 37.701 51.894 -1.341 2.868  -11.524 C7   MQ8 10  
MQ8 C8   C8   C 0 1 Y N N 28.507 36.334 51.742 -0.186 3.626  -11.521 C8   MQ8 11  
MQ8 C9   C9   C 0 1 Y N N 27.719 35.672 50.818 0.977  3.131  -10.952 C9   MQ8 12  
MQ8 C10  C10  C 0 1 Y N N 26.794 36.391 50.088 0.980  1.864  -10.380 C10  MQ8 13  
MQ8 C11  C11  C 0 1 N N N 23.841 38.750 47.817 1.073  -2.144 -8.552  C11  MQ8 14  
MQ8 C12  C12  C 0 1 N N N 22.480 38.591 48.346 0.704  -2.041 -7.095  C12  MQ8 15  
MQ8 C13  C13  C 0 1 N N N 21.674 39.516 49.091 -0.282 -2.758 -6.616  C13  MQ8 16  
MQ8 C14  C14  C 0 1 N N N 22.131 40.907 49.498 -0.973 -3.769 -7.494  C14  MQ8 17  
MQ8 C15  C15  C 0 1 N N N 20.255 39.110 49.555 -0.725 -2.571 -5.188  C15  MQ8 18  
MQ8 C16  C16  C 0 1 N N N 19.122 39.944 48.915 -1.815 -1.498 -5.128  C16  MQ8 19  
MQ8 C17  C17  C 0 1 N N N 19.039 39.561 47.534 -2.258 -1.312 -3.700  C17  MQ8 20  
MQ8 C18  C18  C 0 1 N N N 17.920 39.330 46.761 -2.214 -0.123 -3.151  C18  MQ8 21  
MQ8 C19  C19  C 0 1 N N N 16.470 39.473 47.265 -1.832 1.075  -3.979  C19  MQ8 22  
MQ8 C20  C20  C 0 1 N N N 18.208 38.908 45.311 -2.544 0.043  -1.690  C20  MQ8 23  
MQ8 C21  C21  C 0 1 N N N 17.358 39.661 44.295 -1.269 -0.108 -0.858  C21  MQ8 24  
MQ8 C22  C22  C 0 1 N N N 17.909 40.972 43.898 -1.600 0.059  0.602   C22  MQ8 25  
MQ8 C23  C23  C 0 1 N N N 17.113 42.102 43.989 -1.268 -0.874 1.460   C23  MQ8 26  
MQ8 C24  C24  C 0 1 N N N 15.670 41.964 44.502 -0.452 -2.057 1.007   C24  MQ8 27  
MQ8 C25  C25  C 0 1 N N N 17.576 43.533 43.563 -1.703 -0.764 2.898   C25  MQ8 28  
MQ8 C26  C26  C 0 1 N N N 18.154 43.475 42.133 -3.062 -1.443 3.074   C26  MQ8 29  
MQ8 C27  C27  C 0 1 N N N 18.453 44.846 41.674 -3.497 -1.333 4.512   C27  MQ8 30  
MQ8 C28  C28  C 0 1 N N N 19.008 45.160 40.378 -4.638 -0.763 4.810   C28  MQ8 31  
MQ8 C29  C29  C 0 1 N N N 19.346 44.024 39.411 -5.460 -0.112 3.728   C29  MQ8 32  
MQ8 C30  C30  C 0 1 N N N 19.222 46.660 39.834 -5.129 -0.757 6.235   C30  MQ8 33  
MQ8 C31  C31  C 0 1 N N N 20.309 47.450 39.737 -4.610 0.493  6.948   C31  MQ8 34  
MQ8 C32  C32  C 0 1 N N N 20.537 48.710 40.333 -5.101 0.498  8.373   C32  MQ8 35  
MQ8 C33  C33  C 0 1 N N N 20.227 49.900 39.618 -4.241 0.480  9.361   C33  MQ8 36  
MQ8 C34  C34  C 0 1 N N N 20.431 51.493 40.235 -4.723 0.632  10.781  C34  MQ8 37  
MQ8 C35  C35  C 0 1 N N N 19.830 49.434 38.191 -2.771 0.307  9.079   C35  MQ8 38  
MQ8 C36  C36  C 0 1 N N N 20.155 50.231 36.891 -2.096 1.679  9.030   C36  MQ8 39  
MQ8 C37  C37  C 0 1 N N N 20.798 49.459 35.741 -0.626 1.507  8.748   C37  MQ8 40  
MQ8 C38  C38  C 0 1 N N N 21.138 49.856 34.482 -0.075 2.136  7.740   C38  MQ8 41  
MQ8 C39  C39  C 0 1 N N N 20.477 51.008 33.907 -0.879 3.127  6.939   C39  MQ8 42  
MQ8 C40  C40  C 0 1 N N N 22.132 48.928 33.789 1.363  1.868  7.381   C40  MQ8 43  
MQ8 C41  C41  C 0 1 N N N 23.207 47.924 34.212 1.433  0.721  6.372   C41  MQ8 44  
MQ8 C42  C42  C 0 1 N N N 24.400 48.801 34.473 2.872  0.453  6.013   C42  MQ8 45  
MQ8 C43  C43  C 0 1 N N N 24.821 49.216 35.790 3.368  -0.750 6.151   C43  MQ8 46  
MQ8 C44  C44  C 0 1 N N N 26.109 50.062 36.018 4.835  -0.993 5.907   C44  MQ8 47  
MQ8 C45  C45  C 0 1 N N N 24.032 48.797 37.042 2.472  -1.893 6.553   C45  MQ8 48  
MQ8 C46  C46  C 0 1 N N N 26.010 51.272 36.997 5.608  -0.803 7.214   C46  MQ8 49  
MQ8 C47  C47  C 0 1 N N N 25.845 52.626 36.535 7.075  -1.045 6.970   C47  MQ8 50  
MQ8 C48  C48  C 0 1 N N N 24.822 53.467 36.976 7.953  -0.129 7.295   C48  MQ8 51  
MQ8 C49  C49  C 0 1 N N N 24.164 54.491 36.045 9.406  -0.320 6.943   C49  MQ8 52  
MQ8 C50  C50  C 0 1 N N N 24.342 53.411 38.446 7.510  1.115  8.021   C50  MQ8 53  
MQ8 H2M1 1H2M H 0 0 N N N 23.480 36.060 46.815 4.241  0.134  -8.632  H2M1 MQ8 54  
MQ8 H2M2 2H2M H 0 0 N N N 24.921 34.907 46.789 3.253  -0.809 -7.491  H2M2 MQ8 55  
MQ8 H2M3 3H2M H 0 0 N N N 23.746 34.651 47.977 3.720  -1.513 -9.058  H2M3 MQ8 56  
MQ8 H61  1H6  H 0 1 N N N 27.280 39.473 51.362 -2.259 1.015  -10.964 H61  MQ8 57  
MQ8 H71  1H7  H 0 1 N N N 29.042 38.242 52.586 -2.241 3.265  -11.970 H71  MQ8 58  
MQ8 H81  1H8  H 0 1 N N N 29.235 35.775 52.353 -0.189 4.610  -11.964 H81  MQ8 59  
MQ8 H91  1H9  H 0 1 N N N 27.826 34.585 50.665 1.877  3.728  -10.952 H91  MQ8 60  
MQ8 H111 1H11 H 0 0 N N N 24.197 39.802 47.903 2.069  -2.577 -8.644  H111 MQ8 61  
MQ8 H112 2H11 H 0 0 N N N 23.866 38.655 46.706 0.351  -2.780 -9.065  H112 MQ8 62  
MQ8 H121 1H12 H 0 0 N N N 21.985 37.624 48.153 1.252  -1.375 -6.445  H121 MQ8 63  
MQ8 H141 1H14 H 0 0 N N N 21.504 41.625 50.076 -1.701 -4.326 -6.903  H141 MQ8 64  
MQ8 H142 2H14 H 0 0 N N N 23.089 40.786 50.055 -1.483 -3.255 -8.308  H142 MQ8 65  
MQ8 H143 3H14 H 0 0 N N N 22.453 41.430 48.567 -0.235 -4.458 -7.905  H143 MQ8 66  
MQ8 H151 1H15 H 0 0 N N N 20.083 38.021 49.384 0.124  -2.259 -4.581  H151 MQ8 67  
MQ8 H152 2H15 H 0 0 N N N 20.183 39.140 50.667 -1.120 -3.512 -4.804  H152 MQ8 68  
MQ8 H161 1H16 H 0 0 N N N 18.150 39.846 49.453 -2.665 -1.810 -5.735  H161 MQ8 69  
MQ8 H162 2H16 H 0 0 N N N 19.255 41.042 49.056 -1.420 -0.558 -5.512  H162 MQ8 70  
MQ8 H171 1H17 H 0 0 N N N 19.982 39.422 46.980 -2.613 -2.157 -3.130  H171 MQ8 71  
MQ8 H191 1H19 H 0 0 N N N 15.565 39.286 46.640 -2.485 1.138  -4.850  H191 MQ8 72  
MQ8 H192 2H19 H 0 0 N N N 16.376 38.831 48.172 -1.938 1.979  -3.379  H192 MQ8 73  
MQ8 H193 3H19 H 0 0 N N N 16.370 40.502 47.681 -0.797 0.976  -4.307  H193 MQ8 74  
MQ8 H201 1H20 H 0 0 N N N 19.293 39.007 45.074 -3.266 -0.717 -1.391  H201 MQ8 75  
MQ8 H202 2H20 H 0 0 N N N 18.095 37.805 45.186 -2.970 1.033  -1.525  H202 MQ8 76  
MQ8 H211 1H21 H 0 0 N N N 17.171 39.027 43.396 -0.548 0.652  -1.157  H211 MQ8 77  
MQ8 H212 2H21 H 0 0 N N N 16.313 39.773 44.667 -0.843 -1.097 -1.023  H212 MQ8 78  
MQ8 H221 1H22 H 0 0 N N N 18.937 41.110 43.525 -2.109 0.948  0.942   H221 MQ8 79  
MQ8 H241 1H24 H 0 0 N N N 15.029 42.873 44.575 0.464  -1.707 0.533   H241 MQ8 80  
MQ8 H242 2H24 H 0 0 N N N 15.141 41.203 43.882 -0.202 -2.676 1.869   H242 MQ8 81  
MQ8 H243 3H24 H 0 0 N N N 15.690 41.460 45.496 -1.029 -2.645 0.293   H243 MQ8 82  
MQ8 H251 1H25 H 0 0 N N N 16.761 44.287 43.659 -1.784 0.287  3.174   H251 MQ8 83  
MQ8 H252 2H25 H 0 0 N N N 18.292 43.980 44.291 -0.968 -1.251 3.538   H252 MQ8 84  
MQ8 H261 1H26 H 0 0 N N N 19.040 42.802 42.061 -2.981 -2.495 2.798   H261 MQ8 85  
MQ8 H262 2H26 H 0 0 N N N 17.484 42.929 41.427 -3.798 -0.955 2.434   H262 MQ8 86  
MQ8 H271 1H27 H 0 0 N N N 18.247 45.695 42.346 -2.868 -1.725 5.298   H271 MQ8 87  
MQ8 H291 1H29 H 0 0 N N N 19.774 44.266 38.410 -5.792 -0.870 3.018   H291 MQ8 88  
MQ8 H292 2H29 H 0 0 N N N 20.027 43.307 39.926 -6.329 0.372  4.173   H292 MQ8 89  
MQ8 H293 3H29 H 0 0 N N N 18.436 43.396 39.266 -4.855 0.630  3.209   H293 MQ8 90  
MQ8 H301 1H30 H 0 0 N N N 18.807 46.637 38.799 -4.763 -1.646 6.749   H301 MQ8 91  
MQ8 H302 2H30 H 0 0 N N N 18.492 47.269 40.417 -6.219 -0.755 6.244   H302 MQ8 92  
MQ8 H311 1H31 H 0 0 N N N 21.170 46.812 40.046 -4.976 1.382  6.434   H311 MQ8 93  
MQ8 H312 2H31 H 0 0 N N N 20.471 47.602 38.644 -3.520 0.490  6.939   H312 MQ8 94  
MQ8 H321 1H32 H 0 0 N N N 20.955 48.764 41.352 -6.161 0.517  8.579   H321 MQ8 95  
MQ8 H341 1H34 H 0 0 N N N 20.188 52.425 39.674 -5.807 0.745  10.787  H341 MQ8 96  
MQ8 H342 2H34 H 0 0 N N N 19.872 51.540 41.198 -4.447 -0.252 11.355  H342 MQ8 97  
MQ8 H343 3H34 H 0 0 N N N 21.493 51.579 40.561 -4.263 1.513  11.229  H343 MQ8 98  
MQ8 H351 1H35 H 0 0 N N N 20.241 48.406 38.056 -2.642 -0.194 8.120   H351 MQ8 99  
MQ8 H352 2H35 H 0 0 N N N 18.729 49.256 38.199 -2.318 -0.292 9.867   H352 MQ8 100 
MQ8 H361 1H36 H 0 0 N N N 19.231 50.737 36.526 -2.226 2.182  9.989   H361 MQ8 101 
MQ8 H362 2H36 H 0 0 N N N 20.788 51.112 37.145 -2.550 2.280  8.242   H362 MQ8 102 
MQ8 H371 1H37 H 0 0 N N N 21.073 48.395 35.840 -0.027 0.864  9.376   H371 MQ8 103 
MQ8 H391 1H39 H 0 0 N N N 20.755 51.332 32.877 -0.257 3.545  6.148   H391 MQ8 104 
MQ8 H392 2H39 H 0 0 N N N 19.374 50.846 33.947 -1.739 2.623  6.496   H392 MQ8 105 
MQ8 H393 3H39 H 0 0 N N N 20.595 51.873 34.600 -1.224 3.928  7.592   H393 MQ8 106 
MQ8 H401 1H40 H 0 0 N N N 21.479 48.323 33.117 1.917  1.596  8.279   H401 MQ8 107 
MQ8 H402 2H40 H 0 0 N N N 22.690 49.620 33.117 1.801  2.765  6.942   H402 MQ8 108 
MQ8 H411 1H41 H 0 0 N N N 22.919 47.263 35.062 0.879  0.993  5.473   H411 MQ8 109 
MQ8 H412 2H41 H 0 0 N N N 23.385 47.098 33.484 0.995  -0.175 6.810   H412 MQ8 110 
MQ8 H421 1H42 H 0 0 N N N 25.013 49.168 33.633 3.494  1.254  5.642   H421 MQ8 111 
MQ8 H441 1H44 H 0 0 N N N 26.938 49.391 36.342 5.202  -0.287 5.162   H441 MQ8 112 
MQ8 H442 2H44 H 0 0 N N N 26.498 50.414 35.034 4.980  -2.011 5.545   H442 MQ8 113 
MQ8 H451 1H45 H 0 0 N N N 24.357 49.117 38.059 1.635  -1.961 5.858   H451 MQ8 114 
MQ8 H452 2H45 H 0 0 N N N 22.970 49.109 36.903 3.038  -2.824 6.531   H452 MQ8 115 
MQ8 H453 3H45 H 0 0 N N N 23.944 47.685 37.040 2.094  -1.721 7.561   H453 MQ8 116 
MQ8 H461 1H46 H 0 0 N N N 25.185 51.057 37.716 5.241  -1.509 7.959   H461 MQ8 117 
MQ8 H462 2H46 H 0 0 N N N 26.909 51.247 37.656 5.463  0.214  7.576   H462 MQ8 118 
MQ8 H471 1H47 H 0 0 N N N 26.547 53.046 35.795 7.402  -1.974 6.528   H471 MQ8 119 
MQ8 H491 1H49 H 0 0 N N N 23.346 55.162 36.397 9.980  0.539  7.291   H491 MQ8 120 
MQ8 H492 2H49 H 0 0 N N N 24.970 55.130 35.615 9.780  -1.224 7.422   H492 MQ8 121 
MQ8 H493 3H49 H 0 0 N N N 23.794 53.946 35.144 9.509  -0.411 5.862   H493 MQ8 122 
MQ8 H501 1H50 H 0 0 N N N 23.524 54.082 38.798 6.976  0.835  8.929   H501 MQ8 123 
MQ8 H502 2H50 H 0 0 N N N 24.056 52.359 38.681 8.383  1.713  8.282   H502 MQ8 124 
MQ8 H503 3H50 H 0 0 N N N 25.226 53.557 39.109 6.851  1.696  7.376   H503 MQ8 125 
# 
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 
MQ8 C1  O1   DOUB N N 1   
MQ8 C1  C2   SING N N 2   
MQ8 C1  C10  SING N N 3   
MQ8 C2  C2M  SING N N 4   
MQ8 C2  C3   DOUB N N 5   
MQ8 C2M H2M1 SING N N 6   
MQ8 C2M H2M2 SING N N 7   
MQ8 C2M H2M3 SING N N 8   
MQ8 C3  C4   SING N N 9   
MQ8 C3  C11  SING N N 10  
MQ8 C4  O4   DOUB N N 11  
MQ8 C4  C5   SING N N 12  
MQ8 C5  C6   DOUB Y N 13  
MQ8 C5  C10  SING Y N 14  
MQ8 C6  C7   SING Y N 15  
MQ8 C6  H61  SING N N 16  
MQ8 C7  C8   DOUB Y N 17  
MQ8 C7  H71  SING N N 18  
MQ8 C8  C9   SING Y N 19  
MQ8 C8  H81  SING N N 20  
MQ8 C9  C10  DOUB Y N 21  
MQ8 C9  H91  SING N N 22  
MQ8 C11 C12  SING N N 23  
MQ8 C11 H111 SING N N 24  
MQ8 C11 H112 SING N N 25  
MQ8 C12 C13  DOUB N E 26  
MQ8 C12 H121 SING N N 27  
MQ8 C13 C14  SING N N 28  
MQ8 C13 C15  SING N N 29  
MQ8 C14 H141 SING N N 30  
MQ8 C14 H142 SING N N 31  
MQ8 C14 H143 SING N N 32  
MQ8 C15 C16  SING N N 33  
MQ8 C15 H151 SING N N 34  
MQ8 C15 H152 SING N N 35  
MQ8 C16 C17  SING N N 36  
MQ8 C16 H161 SING N N 37  
MQ8 C16 H162 SING N N 38  
MQ8 C17 C18  DOUB N E 39  
MQ8 C17 H171 SING N N 40  
MQ8 C18 C19  SING N N 41  
MQ8 C18 C20  SING N N 42  
MQ8 C19 H191 SING N N 43  
MQ8 C19 H192 SING N N 44  
MQ8 C19 H193 SING N N 45  
MQ8 C20 C21  SING N N 46  
MQ8 C20 H201 SING N N 47  
MQ8 C20 H202 SING N N 48  
MQ8 C21 C22  SING N N 49  
MQ8 C21 H211 SING N N 50  
MQ8 C21 H212 SING N N 51  
MQ8 C22 C23  DOUB N E 52  
MQ8 C22 H221 SING N N 53  
MQ8 C23 C24  SING N N 54  
MQ8 C23 C25  SING N N 55  
MQ8 C24 H241 SING N N 56  
MQ8 C24 H242 SING N N 57  
MQ8 C24 H243 SING N N 58  
MQ8 C25 C26  SING N N 59  
MQ8 C25 H251 SING N N 60  
MQ8 C25 H252 SING N N 61  
MQ8 C26 C27  SING N N 62  
MQ8 C26 H261 SING N N 63  
MQ8 C26 H262 SING N N 64  
MQ8 C27 C28  DOUB N E 65  
MQ8 C27 H271 SING N N 66  
MQ8 C28 C29  SING N N 67  
MQ8 C28 C30  SING N N 68  
MQ8 C29 H291 SING N N 69  
MQ8 C29 H292 SING N N 70  
MQ8 C29 H293 SING N N 71  
MQ8 C30 C31  SING N N 72  
MQ8 C30 H301 SING N N 73  
MQ8 C30 H302 SING N N 74  
MQ8 C31 C32  SING N N 75  
MQ8 C31 H311 SING N N 76  
MQ8 C31 H312 SING N N 77  
MQ8 C32 C33  DOUB N Z 78  
MQ8 C32 H321 SING N N 79  
MQ8 C33 C34  SING N N 80  
MQ8 C33 C35  SING N N 81  
MQ8 C34 H341 SING N N 82  
MQ8 C34 H342 SING N N 83  
MQ8 C34 H343 SING N N 84  
MQ8 C35 C36  SING N N 85  
MQ8 C35 H351 SING N N 86  
MQ8 C35 H352 SING N N 87  
MQ8 C36 C37  SING N N 88  
MQ8 C36 H361 SING N N 89  
MQ8 C36 H362 SING N N 90  
MQ8 C37 C38  DOUB N E 91  
MQ8 C37 H371 SING N N 92  
MQ8 C38 C39  SING N N 93  
MQ8 C38 C40  SING N N 94  
MQ8 C39 H391 SING N N 95  
MQ8 C39 H392 SING N N 96  
MQ8 C39 H393 SING N N 97  
MQ8 C40 C41  SING N N 98  
MQ8 C40 H401 SING N N 99  
MQ8 C40 H402 SING N N 100 
MQ8 C41 C42  SING N N 101 
MQ8 C41 H411 SING N N 102 
MQ8 C41 H412 SING N N 103 
MQ8 C42 C43  DOUB N E 104 
MQ8 C42 H421 SING N N 105 
MQ8 C43 C44  SING N N 106 
MQ8 C43 C45  SING N N 107 
MQ8 C44 C46  SING N N 108 
MQ8 C44 H441 SING N N 109 
MQ8 C44 H442 SING N N 110 
MQ8 C45 H451 SING N N 111 
MQ8 C45 H452 SING N N 112 
MQ8 C45 H453 SING N N 113 
MQ8 C46 C47  SING N N 114 
MQ8 C46 H461 SING N N 115 
MQ8 C46 H462 SING N N 116 
MQ8 C47 C48  DOUB N N 117 
MQ8 C47 H471 SING N N 118 
MQ8 C48 C49  SING N N 119 
MQ8 C48 C50  SING N N 120 
MQ8 C49 H491 SING N N 121 
MQ8 C49 H492 SING N N 122 
MQ8 C49 H493 SING N N 123 
MQ8 C50 H501 SING N N 124 
MQ8 C50 H502 SING N N 125 
MQ8 C50 H503 SING N N 126 
# 
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 
MQ8 SMILES           ACDLabs              10.04 O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C 
MQ8 InChI            InChI                1.02b 
;InChI=1/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26-,42-28+,43-30+,44-32+,45-36+
;
MQ8 InChIKey         InChI                1.02b LXKDFTDVRVLXFY-ACMRXAIVBP 
MQ8 SMILES_CANONICAL CACTVS               3.341 CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 
MQ8 SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O 
MQ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CCC=C(C)CC\C=C(/C)\CCC=C(C)C 
MQ8 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 
# 
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 
MQ8 "SYSTEMATIC NAME" ACDLabs              10.04 2-methyl-3-[(2E,6E,10E,14E,18Z,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione 
MQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methyl-3-[(2E,6E,10E,14E,18Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione        
# 
