data_A1EFU
# 
_chem_comp.id                                    A1EFU 
_chem_comp.name                                  "(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H58 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Spheroidenone 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-15 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        582.898 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8YY9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EFU C2   C1  C 0 1 N N N N N N 132.680 93.598  159.202 -14.495 -0.145 0.216  C2   A1EFU 1   
A1EFU C3   C2  C 0 1 N N N N N N 134.129 93.437  158.796 -13.235 0.447  0.127  C3   A1EFU 2   
A1EFU C4   C3  C 0 1 N N N N N N 134.959 93.879  159.745 -12.098 -0.340 0.156  C4   A1EFU 3   
A1EFU C6   C4  C 0 1 N N N N N N 137.107 94.351  160.825 -9.701  -0.536 0.097  C6   A1EFU 4   
A1EFU C8   C5  C 0 1 N N N N N N 138.785 95.850  161.542 -7.304  -0.731 0.037  C8   A1EFU 5   
A1EFU C11  C6  C 0 1 N N N N N N 141.240 98.062  162.917 -3.647  -0.334 -0.112 C11  A1EFU 6   
A1EFU C15  C7  C 0 1 N N N N N N 142.992 101.647 165.622 1.149   -0.720 -0.233 C15  A1EFU 7   
A1EFU O1   O1  O 0 1 N N N N N N 132.201 92.625  157.120 -15.519 1.822  -0.696 O1   A1EFU 8   
A1EFU C19  C8  C 0 1 N N N N N N 144.331 105.649 167.623 5.940   -1.092 -0.354 C19  A1EFU 9   
A1EFU C18  C9  C 0 1 N N N N N N 143.418 104.894 167.006 4.670   -1.688 -0.264 C18  A1EFU 10  
A1EFU C1   C10 C 0 1 N N N N N N 131.599 92.901  158.368 -15.734 0.712  0.178  C1   A1EFU 11  
A1EFU C7   C11 C 0 1 N N N N N N 138.438 95.061  160.521 -8.441  0.056  0.007  C7   A1EFU 12  
A1EFU C9   C12 C 0 1 N N N N N N 140.135 96.061  162.158 -6.044  -0.140 -0.052 C9   A1EFU 13  
A1EFU C10  C13 C 0 1 N N N N N N 140.273 96.900  163.190 -4.907  -0.926 -0.023 C10  A1EFU 14  
A1EFU C17  C14 C 0 1 N N N N N N 143.773 103.707 166.499 3.547   -0.911 -0.293 C17  A1EFU 15  
A1EFU C5   C15 C 0 1 N N N N N N 136.458 93.856  159.764 -10.838 0.251  0.068  C5   A1EFU 16  
A1EFU C16  C16 C 0 1 N N N N N N 142.702 102.613 166.500 2.282   -1.505 -0.204 C16  A1EFU 17  
A1EFU C14  C17 C 0 1 N N N N N N 142.006 100.477 165.651 -0.114  -1.313 -0.143 C14  A1EFU 18  
A1EFU C13  C18 C 0 1 N N N N N N 142.262 99.531  164.739 -1.249  -0.528 -0.172 C13  A1EFU 19  
A1EFU C12  C19 C 0 1 N N N N N N 141.164 98.998  163.869 -2.511  -1.120 -0.083 C12  A1EFU 20  
A1EFU C20  C20 C 0 1 N N N N N N 144.186 106.852 168.184 7.058   -1.866 -0.325 C20  A1EFU 21  
A1EFU C21  C21 C 0 1 N N N N N N 145.392 107.753 167.904 8.338   -1.265 -0.416 C21  A1EFU 22  
A1EFU C22  C22 C 0 1 N N N N N N 145.496 108.811 168.712 9.437   -2.025 -0.388 C22  A1EFU 23  
A1EFU C23  C23 C 0 1 N N N N N N 146.932 109.345 168.707 10.798  -1.386 -0.484 C23  A1EFU 24  
A1EFU C24  C24 C 0 1 N N N N N N 147.280 110.193 167.481 11.358  -1.164 0.923  C24  A1EFU 25  
A1EFU C25  C25 C 0 1 N N N N N N 148.597 110.900 167.599 12.719  -0.525 0.826  C25  A1EFU 26  
A1EFU C26  C26 C 0 1 N N N N N N 148.851 112.036 168.255 12.942  0.631  1.401  C26  A1EFU 27  
A1EFU C27  C27 C 0 1 N N N N N N 150.234 112.633 168.280 14.335  1.208  1.418  C27  A1EFU 28  
A1EFU C28  C28 C 0 1 N N N N N N 151.208 111.995 167.278 14.502  2.172  0.242  C28  A1EFU 29  
A1EFU C29  C29 C 0 1 N N N N N N 152.090 113.030 166.652 15.894  2.749  0.260  C29  A1EFU 30  
A1EFU C30  C30 C 0 1 N N N N N N 153.306 113.420 167.042 16.684  2.586  -0.773 C30  A1EFU 31  
A1EFU CM1  C31 C 0 1 N N N N N N 131.120 91.626  159.053 -16.913 -0.119 -0.333 CM1  A1EFU 32  
A1EFU CM2  C32 C 0 1 N N N N N N 130.442 93.902  158.258 -16.043 1.224  1.587  CM2  A1EFU 33  
A1EFU CM3  C33 C 0 1 N N N N N N 137.316 93.303  158.665 -10.716 1.748  -0.061 CM3  A1EFU 34  
A1EFU CM4  C34 C 0 1 N N N N N N 141.394 95.387  161.703 -5.922  1.357  -0.180 CM4  A1EFU 35  
A1EFU CM5  C35 C 0 1 N N N N N N 143.689 99.070  164.670 -1.127  0.969  -0.301 CM5  A1EFU 36  
A1EFU CM6  C36 C 0 1 N N N N N N 141.983 105.292 166.819 4.548   -3.185 -0.136 CM6  A1EFU 37  
A1EFU CM7  C37 C 0 1 N N N N N N 144.488 109.898 168.349 9.314   -3.522 -0.260 CM7  A1EFU 38  
A1EFU CM8  C38 C 0 1 N N N N N N 147.819 112.817 169.015 11.807  1.384  2.044  CM8  A1EFU 39  
A1EFU CM9  C39 C 0 1 N N N N N N 154.055 114.482 166.289 16.251  1.712  -1.921 CM9  A1EFU 40  
A1EFU CMA  C40 C 0 1 N N N N N N 131.378 92.080  156.118 -16.639 2.702  -0.804 CMA  A1EFU 41  
A1EFU CMB  C41 C 0 1 N N N N N N 154.042 112.872 168.228 18.025  3.272  -0.812 CMB  A1EFU 42  
A1EFU O2   O2  O 0 1 N N N N N N 132.368 94.259  160.160 -14.593 -1.353 0.320  O2   A1EFU 43  
A1EFU H32  H1  H 0 1 N N N N N N 134.452 93.017  157.855 -13.147 1.519  0.036  H32  A1EFU 44  
A1EFU H4   H2  H 0 1 N N N N N N 134.487 94.311  160.615 -12.185 -1.413 0.248  H4   A1EFU 45  
A1EFU H62  H3  H 0 1 N N N N N N 136.721 94.258  161.830 -9.789  -1.609 0.188  H62  A1EFU 46  
A1EFU H8   H4  H 0 1 N N N N N N 137.979 96.415  161.986 -7.392  -1.804 0.128  H8   A1EFU 47  
A1EFU H111 H5  H 0 0 N N N N N N 141.899 98.116  162.063 -3.559  0.738  -0.204 H111 A1EFU 48  
A1EFU H151 H6  H 0 0 N N N N N N 143.841 101.689 164.956 1.237   0.352  -0.324 H151 A1EFU 49  
A1EFU H19  H7  H 0 1 N N N N N N 145.324 105.228 167.675 6.027   -0.020 -0.446 H19  A1EFU 50  
A1EFU H71  H8  H 0 1 N N N N N N 139.010 94.939  159.613 -8.353  1.128  -0.084 H71  A1EFU 51  
A1EFU H102 H9  H 0 0 N N N N N N 139.753 96.773  164.128 -4.995  -1.999 0.068  H102 A1EFU 52  
A1EFU H171 H10 H 0 0 N N N N N N 144.764 103.530 166.109 3.635   0.162  -0.385 H171 A1EFU 53  
A1EFU H161 H11 H 0 0 N N N N N N 141.824 102.620 167.129 2.195   -2.577 -0.112 H161 A1EFU 54  
A1EFU H142 H12 H 0 0 N N N N N N 141.179 100.420 166.344 -0.202  -2.386 -0.052 H142 A1EFU 55  
A1EFU H12  H13 H 0 1 N N N N N N 140.185 99.425  164.032 -2.598  -2.193 0.009  H12  A1EFU 56  
A1EFU H202 H14 H 0 0 N N N N N N 143.325 107.152 168.763 6.970   -2.938 -0.234 H202 A1EFU 57  
A1EFU H211 H15 H 0 0 N N N N N N 146.102 107.549 167.116 8.425   -0.192 -0.508 H211 A1EFU 58  
A1EFU H231 H16 H 0 0 N N N N N N 147.074 109.963 169.606 11.468  -2.040 -1.043 H231 A1EFU 59  
A1EFU H232 H17 H 0 0 N N N N N N 147.620 108.487 168.740 10.714  -0.428 -0.997 H232 A1EFU 60  
A1EFU H242 H18 H 0 0 N N N N N N 147.316 109.535 166.601 10.689  -0.511 1.481  H242 A1EFU 61  
A1EFU H241 H19 H 0 0 N N N N N N 146.491 110.947 167.343 11.442  -2.122 1.435  H241 A1EFU 62  
A1EFU H25  H20 H 0 1 N N N N N N 149.435 110.439 167.097 13.511  -1.020 0.284  H25  A1EFU 63  
A1EFU H272 H21 H 0 0 N N N N N N 150.152 113.705 168.048 14.494  1.744  2.354  H272 A1EFU 64  
A1EFU H271 H22 H 0 0 N N N N N N 150.647 112.507 169.292 15.063  0.401  1.334  H271 A1EFU 65  
A1EFU H281 H23 H 0 0 N N N N N N 151.834 111.259 167.804 14.343  1.635  -0.693 H281 A1EFU 66  
A1EFU H282 H24 H 0 0 N N N N N N 150.632 111.489 166.489 13.774  2.978  0.327  H282 A1EFU 67  
A1EFU H29  H25 H 0 1 N N N N N N 151.694 113.522 165.776 16.241  3.296  1.124  H29  A1EFU 68  
A1EFU HM11 H26 H 0 0 N N N N N N 130.658 91.879  160.019 -16.692 -0.483 -1.336 HM11 A1EFU 69  
A1EFU HM13 H27 H 0 0 N N N N N N 130.380 91.122  158.414 -17.077 -0.965 0.334  HM13 A1EFU 70  
A1EFU HM12 H28 H 0 0 N N N N N N 131.976 90.956  159.221 -17.809 0.501  -0.360 HM12 A1EFU 71  
A1EFU HM21 H29 H 0 0 N N N N N N 130.013 94.078  159.255 -16.939 1.844  1.559  HM21 A1EFU 72  
A1EFU HM22 H30 H 0 0 N N N N N N 130.816 94.851  157.847 -16.207 0.378  2.253  HM22 A1EFU 73  
A1EFU HM23 H31 H 0 0 N N N N N N 129.667 93.494  157.592 -15.203 1.816  1.951  HM23 A1EFU 74  
A1EFU HM31 H32 H 0 0 N N N N N N 138.376 93.412  158.937 -10.654 2.193  0.932  HM31 A1EFU 75  
A1EFU HM32 H33 H 0 0 N N N N N N 137.083 92.238  158.519 -9.816  1.992  -0.625 HM32 A1EFU 76  
A1EFU HM33 H34 H 0 0 N N N N N N 137.118 93.853  157.733 -11.589 2.140  -0.581 HM33 A1EFU 77  
A1EFU HM41 H35 H 0 0 N N N N N N 142.236 95.722  162.327 -5.859  1.803  0.812  HM41 A1EFU 78  
A1EFU HM43 H36 H 0 0 N N N N N N 141.280 94.297  161.795 -5.022  1.601  -0.745 HM43 A1EFU 79  
A1EFU HM42 H37 H 0 0 N N N N N N 141.590 95.648  160.653 -6.795  1.750  -0.701 HM42 A1EFU 80  
A1EFU HM51 H38 H 0 0 N N N N N N 144.288 99.618  165.412 -1.130  1.245  -1.355 HM51 A1EFU 81  
A1EFU HM53 H39 H 0 0 N N N N N N 143.737 97.992  164.884 -1.967  1.446  0.202  HM53 A1EFU 82  
A1EFU HM52 H40 H 0 0 N N N N N N 144.088 99.262  163.663 -0.194  1.298  0.158  HM52 A1EFU 83  
A1EFU HM61 H41 H 0 0 N N N N N N 141.813 106.279 167.275 4.551   -3.461 0.918  HM61 A1EFU 84  
A1EFU HM62 H42 H 0 0 N N N N N N 141.753 105.340 165.744 3.616   -3.513 -0.595 HM62 A1EFU 85  
A1EFU HM63 H43 H 0 0 N N N N N N 141.331 104.549 167.301 5.389   -3.662 -0.639 HM63 A1EFU 86  
A1EFU HM71 H44 H 0 0 N N N N N N 144.604 110.750 169.035 9.252   -3.967 -1.252 HM71 A1EFU 87  
A1EFU HM72 H45 H 0 0 N N N N N N 144.665 110.232 167.316 10.188  -3.914 0.261  HM72 A1EFU 88  
A1EFU HM73 H46 H 0 0 N N N N N N 143.468 109.495 168.434 8.415   -3.766 0.305  HM73 A1EFU 89  
A1EFU HM81 H47 H 0 0 N N N N N N 148.287 113.707 169.460 11.660  1.022  3.061  HM81 A1EFU 90  
A1EFU HM82 H48 H 0 0 N N N N N N 147.017 113.128 168.330 12.043  2.448  2.068  HM82 A1EFU 91  
A1EFU HM83 H49 H 0 0 N N N N N N 147.396 112.188 169.812 10.895  1.228  1.468  HM83 A1EFU 92  
A1EFU HM91 H50 H 0 0 N N N N N N 155.029 114.655 166.770 15.638  2.293  -2.610 HM91 A1EFU 93  
A1EFU HM92 H51 H 0 0 N N N N N N 154.212 114.154 165.251 17.131  1.339  -2.446 HM92 A1EFU 94  
A1EFU HM93 H52 H 0 0 N N N N N N 153.473 115.415 166.295 15.672  0.871  -1.540 HM93 A1EFU 95  
A1EFU HMA3 H53 H 0 0 N N N N N N 131.970 91.916  155.206 -17.498 2.152  -1.188 HMA3 A1EFU 96  
A1EFU HMA2 H54 H 0 0 N N N N N N 130.965 91.121  156.464 -16.878 3.109  0.179  HMA2 A1EFU 97  
A1EFU HMA1 H55 H 0 0 N N N N N N 130.555 92.777  155.900 -16.396 3.518  -1.485 HMA1 A1EFU 98  
A1EFU HMB1 H56 H 0 0 N N N N N N 155.019 113.371 168.317 18.161  3.856  0.099  HMB1 A1EFU 99  
A1EFU HMB3 H57 H 0 0 N N N N N N 153.454 113.053 169.140 18.814  2.524  -0.885 HMB3 A1EFU 100 
A1EFU HMB2 H58 H 0 0 N N N N N N 154.193 111.790 168.098 18.069  3.934  -1.677 HMB2 A1EFU 101 
# 
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 
A1EFU CMA O1   SING N N 1   
A1EFU O1  C1   SING N N 2   
A1EFU CM1 C1   SING N N 3   
A1EFU CM2 C1   SING N N 4   
A1EFU C1  C2   SING N N 5   
A1EFU C2  O2   DOUB N N 6   
A1EFU C2  C3   SING N N 7   
A1EFU C3  C4   DOUB N E 8   
A1EFU C4  C5   SING N N 9   
A1EFU C5  CM3  SING N N 10  
A1EFU C5  C6   DOUB N E 11  
A1EFU C6  C7   SING N N 12  
A1EFU C7  C8   DOUB N E 13  
A1EFU C8  C9   SING N N 14  
A1EFU C9  CM4  SING N N 15  
A1EFU C9  C10  DOUB N E 16  
A1EFU C10 C11  SING N N 17  
A1EFU C11 C12  DOUB N E 18  
A1EFU C12 C13  SING N N 19  
A1EFU C13 CM5  SING N N 20  
A1EFU C13 C14  DOUB N E 21  
A1EFU C14 C15  SING N N 22  
A1EFU C15 C16  DOUB N E 23  
A1EFU C16 C17  SING N N 24  
A1EFU C17 C18  DOUB N E 25  
A1EFU C18 CM6  SING N N 26  
A1EFU C18 C19  SING N N 27  
A1EFU C19 C20  DOUB N E 28  
A1EFU C20 C21  SING N N 29  
A1EFU C21 C22  DOUB N E 30  
A1EFU C22 CM7  SING N N 31  
A1EFU C22 C23  SING N N 32  
A1EFU C23 C24  SING N N 33  
A1EFU C24 C25  SING N N 34  
A1EFU C25 C26  DOUB N E 35  
A1EFU C26 CM8  SING N N 36  
A1EFU C26 C27  SING N N 37  
A1EFU C27 C28  SING N N 38  
A1EFU C28 C29  SING N N 39  
A1EFU C29 C30  DOUB N N 40  
A1EFU C30 CM9  SING N N 41  
A1EFU C30 CMB  SING N N 42  
A1EFU C3  H32  SING N N 43  
A1EFU C4  H4   SING N N 44  
A1EFU C6  H62  SING N N 45  
A1EFU C8  H8   SING N N 46  
A1EFU C11 H111 SING N N 47  
A1EFU C15 H151 SING N N 48  
A1EFU C19 H19  SING N N 49  
A1EFU C7  H71  SING N N 50  
A1EFU C10 H102 SING N N 51  
A1EFU C17 H171 SING N N 52  
A1EFU C16 H161 SING N N 53  
A1EFU C14 H142 SING N N 54  
A1EFU C12 H12  SING N N 55  
A1EFU C20 H202 SING N N 56  
A1EFU C21 H211 SING N N 57  
A1EFU C23 H231 SING N N 58  
A1EFU C23 H232 SING N N 59  
A1EFU C24 H242 SING N N 60  
A1EFU C24 H241 SING N N 61  
A1EFU C25 H25  SING N N 62  
A1EFU C27 H272 SING N N 63  
A1EFU C27 H271 SING N N 64  
A1EFU C28 H281 SING N N 65  
A1EFU C28 H282 SING N N 66  
A1EFU C29 H29  SING N N 67  
A1EFU CM1 HM11 SING N N 68  
A1EFU CM1 HM13 SING N N 69  
A1EFU CM1 HM12 SING N N 70  
A1EFU CM2 HM21 SING N N 71  
A1EFU CM2 HM22 SING N N 72  
A1EFU CM2 HM23 SING N N 73  
A1EFU CM3 HM31 SING N N 74  
A1EFU CM3 HM32 SING N N 75  
A1EFU CM3 HM33 SING N N 76  
A1EFU CM4 HM41 SING N N 77  
A1EFU CM4 HM43 SING N N 78  
A1EFU CM4 HM42 SING N N 79  
A1EFU CM5 HM51 SING N N 80  
A1EFU CM5 HM53 SING N N 81  
A1EFU CM5 HM52 SING N N 82  
A1EFU CM6 HM61 SING N N 83  
A1EFU CM6 HM62 SING N N 84  
A1EFU CM6 HM63 SING N N 85  
A1EFU CM7 HM71 SING N N 86  
A1EFU CM7 HM72 SING N N 87  
A1EFU CM7 HM73 SING N N 88  
A1EFU CM8 HM81 SING N N 89  
A1EFU CM8 HM82 SING N N 90  
A1EFU CM8 HM83 SING N N 91  
A1EFU CM9 HM91 SING N N 92  
A1EFU CM9 HM92 SING N N 93  
A1EFU CM9 HM93 SING N N 94  
A1EFU CMA HMA3 SING N N 95  
A1EFU CMA HMA2 SING N N 96  
A1EFU CMA HMA1 SING N N 97  
A1EFU CMB HMB1 SING N N 98  
A1EFU CMB HMB3 SING N N 99  
A1EFU CMB HMB2 SING N N 100 
# 
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 
A1EFU InChI            InChI                1.06  "InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3" 
A1EFU InChIKey         InChI                1.06  ZQFURSYWJPLAJR-UHFFFAOYSA-N                                                                                                                                                                       
A1EFU SMILES_CANONICAL CACTVS               3.385 "COC(C)(C)C(=O)\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)\CC\C=C(C)\CCC=C(C)C"                                                                                                       
A1EFU SMILES           CACTVS               3.385 "COC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C"                                                                                                                    
A1EFU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C/CCC(=CC=CC(=C/C=C/C=C(C)C=CC=C(C)C=CC=C(C)/C=C/C(=O)C(C)(C)OC)C)C)/C)C"                                                                                                             
A1EFU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)OC)C)C)C)C"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EFU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EFU "Create component" 2024-11-15 PDBC 
A1EFU "Initial release"  2025-04-02 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EFU 
_pdbx_chem_comp_synonyms.name         Spheroidenone 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
