data_SPN
# 
_chem_comp.id                                    SPN 
_chem_comp.name                                  SPEROIDENONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H70 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        594.993 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SPN 
_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        1QOV 
_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 
SPN CMA  CMA  C 0 1 N N N 24.650 117.965 6.450  1.355  -0.023 15.982  CMA  SPN 1   
SPN O1   O1   O 0 1 N N N 26.162 118.017 6.292  0.957  -0.108 14.612  O1   SPN 2   
SPN CM1  CM1  C 0 1 N N N 28.419 118.963 6.841  1.237  2.288  14.491  CM1  SPN 3   
SPN CM2  CM2  C 0 1 N N N 26.372 120.315 7.336  3.156  0.741  14.083  CM2  SPN 4   
SPN C1   C1   C 0 1 N N N 26.944 118.893 7.255  1.647  0.931  13.916  C1   SPN 5   
SPN C2   C2   C 0 1 N N N 26.808 118.206 8.609  1.293  0.877  12.453  C2   SPN 6   
SPN O2   O2   O 0 1 N N N 26.985 118.824 9.664  1.288  1.889  11.795  O2   SPN 7   
SPN C3   C3   C 0 1 N N N 26.553 116.633 8.786  0.943  -0.440 11.810  C3   SPN 8   
SPN C4   C4   C 0 1 N N N 27.277 116.016 9.824  0.631  -0.220 10.352  C4   SPN 9   
SPN C5   C5   C 0 1 N N N 27.082 114.512 10.082 -0.564 -0.493 9.890   C5   SPN 10  
SPN CM3  CM3  C 0 1 N N N 27.082 113.522 8.887  -1.669 -0.875 10.840  CM3  SPN 11  
SPN C6   C6   C 0 1 N N N 27.683 114.134 11.289 -0.833 -0.423 8.409   C6   SPN 12  
SPN C7   C7   C 0 1 N N N 27.565 112.691 11.791 -0.557 -1.788 7.776   C7   SPN 13  
SPN C8   C8   C 0 1 N N N 28.087 112.448 13.066 -0.826 -1.718 6.295   C8   SPN 14  
SPN C9   C9   C 0 1 N N N 27.969 111.039 13.647 0.089  -2.109 5.443   C9   SPN 15  
SPN CM4  CM4  C 0 1 N N N 27.654 109.821 12.749 1.349  -2.768 5.942   CM4  SPN 16  
SPN C10  C10  C 0 1 N N N 28.592 110.899 14.878 -0.117 -1.899 3.965   C10  SPN 17  
SPN C11  C11  C 0 1 N N N 28.525 109.550 15.609 0.450  -0.538 3.559   C11  SPN 18  
SPN C12  C12  C 0 1 N N N 29.218 109.582 16.825 0.243  -0.328 2.081   C12  SPN 19  
SPN C13  C13  C 0 1 N N N 29.275 108.315 17.665 -0.328 0.768  1.649   C13  SPN 20  
SPN CM5  CM5  C 0 1 N N N 28.518 107.053 17.196 -0.865 1.776  2.632   CM5  SPN 21  
SPN C14  C14  C 0 1 N N N 30.201 108.378 18.710 -0.448 1.022  0.168   C14  SPN 22  
SPN C15  C15  C 0 1 N N N 30.329 107.103 19.545 -1.766 0.437  -0.343  C15  SPN 23  
SPN C16  C16  C 0 1 N N N 31.282 107.029 20.552 -1.889 0.695  -1.846  C16  SPN 24  
SPN C17  C17  C 0 1 N N N 32.196 108.190 20.851 -3.207 0.111  -2.358  C17  SPN 25  
SPN C18  C18  C 0 1 N N N 33.080 108.160 21.917 -3.327 0.364  -3.838  C18  SPN 26  
SPN CM6  CM6  C 0 1 N N N 33.091 107.162 23.078 -3.985 1.626  -4.335  CM6  SPN 27  
SPN C19  C19  C 0 1 N N N 33.886 109.464 22.008 -2.861 -0.511 -4.693  C19  SPN 28  
SPN C20  C20  C 0 1 N N N 34.682 109.663 23.125 -3.079 -0.312 -6.171  C20  SPN 29  
SPN C21  C21  C 0 1 N N N 35.406 111.005 23.107 -1.730 -0.339 -6.893  C21  SPN 30  
SPN C22  C22  C 0 1 N N N 36.234 111.392 24.148 -1.952 -0.137 -8.394  C22  SPN 31  
SPN CM7  CM7  C 0 1 N N N 36.268 110.799 25.557 -2.842 -1.258 -8.934  CM7  SPN 32  
SPN C23  C23  C 0 1 N N N 37.176 112.586 23.902 -0.603 -0.164 -9.117  C23  SPN 33  
SPN C24  C24  C 0 1 N N N 38.618 112.230 24.204 -0.825 0.037  -10.617 C24  SPN 34  
SPN C25  C25  C 0 1 N N N 39.588 113.369 23.858 0.502  0.011  -11.329 C25  SPN 35  
SPN C26  C26  C 0 1 N N N 40.614 113.348 22.899 0.927  1.075  -11.963 C26  SPN 36  
SPN CM8  CM8  C 0 1 N N N 41.291 112.021 22.503 0.171  2.374  -11.846 CM8  SPN 37  
SPN C27  C27  C 0 1 N N N 41.539 114.573 22.684 2.171  1.001  -12.810 C27  SPN 38  
SPN C28  C28  C 0 1 N N N 41.954 115.139 24.035 1.792  0.614  -14.241 C28  SPN 39  
SPN C29  C29  C 0 1 N N N 43.006 116.260 23.936 3.036  0.540  -15.088 C29  SPN 40  
SPN C30  C30  C 0 1 N N N 43.317 117.137 24.992 3.409  -0.603 -15.606 C30  SPN 41  
SPN CM9  CM9  C 0 1 N N N 42.632 117.043 26.373 4.556  -0.650 -16.581 CM9  SPN 42  
SPN CMB  CMB  C 0 1 N N N 44.385 118.242 24.900 2.690  -1.872 -15.225 CMB  SPN 43  
SPN HMA1 1HMA H 0 0 N N N 24.075 117.321 5.743  1.060  0.944  16.387  HMA1 SPN 44  
SPN HMA2 2HMA H 0 0 N N N 24.400 117.673 7.496  0.871  -0.817 16.551  HMA2 SPN 45  
SPN HMA3 3HMA H 0 0 N N N 24.241 119.002 6.417  2.437  -0.133 16.054  HMA3 SPN 46  
SPN HM11 1HM1 H 0 0 N N N 28.993 119.606 7.548  0.150  2.350  14.536  HM11 SPN 47  
SPN HM12 2HM1 H 0 0 N N N 28.870 117.948 6.743  1.650  2.398  15.494  HM12 SPN 48  
SPN HM13 3HM1 H 0 0 N N N 28.537 119.299 5.784  1.621  3.084  13.852  HM13 SPN 49  
SPN HM21 1HM2 H 0 0 N N N 26.946 120.958 8.043  3.427  -0.277 13.805  HM21 SPN 50  
SPN HM22 2HM2 H 0 0 N N N 26.307 120.782 6.325  3.684  1.445  13.440  HM22 SPN 51  
SPN HM23 3HM2 H 0 0 N N N 25.287 120.300 7.593  3.433  0.920  15.122  HM23 SPN 52  
SPN H31  1H3  H 0 1 N N N 25.462 116.434 8.910  1.787  -1.124 11.902  H31  SPN 53  
SPN H32  2H3  H 0 1 N N N 26.741 116.104 7.822  0.073  -0.867 12.308  H32  SPN 54  
SPN H4   H4   H 0 1 N N N 27.954 116.669 10.398 1.392  0.160  9.688   H4   SPN 55  
SPN HM31 1HM3 H 0 0 N N N 26.940 112.431 9.074  -1.315 -0.783 11.867  HM31 SPN 56  
SPN HM32 2HM3 H 0 0 N N N 26.317 113.857 8.148  -2.523 -0.214 10.690  HM32 SPN 57  
SPN HM33 3HM3 H 0 0 N N N 28.024 113.663 8.308  -1.970 -1.906 10.651  HM33 SPN 58  
SPN H61  1H6  H 0 1 N N N 28.764 114.402 11.241 -1.875 -0.149 8.242   H61  SPN 59  
SPN H62  2H6  H 0 1 N N N 27.317 114.816 12.091 -0.183 0.325  7.957   H62  SPN 60  
SPN H71  1H7  H 0 1 N N N 26.501 112.358 11.745 0.484  -2.062 7.943   H71  SPN 61  
SPN H72  2H7  H 0 1 N N N 28.023 111.992 11.052 -1.207 -2.537 8.228   H72  SPN 62  
SPN H8   H8   H 0 1 N N N 28.557 113.305 13.576 -1.774 -1.346 5.935   H8   SPN 63  
SPN HM41 1HM4 H 0 0 N N N 27.567 108.793 13.172 1.278  -2.920 7.019   HM41 SPN 64  
SPN HM42 2HM4 H 0 0 N N N 26.715 110.041 12.188 1.476  -3.730 5.446   HM42 SPN 65  
SPN HM43 3HM4 H 0 0 N N N 28.410 109.792 11.930 2.204  -2.130 5.721   HM43 SPN 66  
SPN H101 1H10 H 0 0 N N N 29.662 111.193 14.771 0.394  -2.686 3.412   H101 SPN 67  
SPN H102 2H10 H 0 0 N N N 28.212 111.693 15.561 -1.183 -1.930 3.740   H102 SPN 68  
SPN H111 1H11 H 0 0 N N N 27.470 109.217 15.751 -0.061 0.249  4.113   H111 SPN 69  
SPN H112 2H11 H 0 0 N N N 28.883 108.718 14.959 1.516  -0.506 3.785   H112 SPN 70  
SPN H12  H12  H 0 1 N N N 29.687 110.540 17.102 0.566  -1.081 1.378   H12  SPN 71  
SPN HM51 1HM5 H 0 0 N N N 28.559 106.124 17.811 -0.606 1.468  3.646   HM51 SPN 72  
SPN HM52 2HM5 H 0 0 N N N 27.448 107.321 17.030 -0.427 2.753  2.427   HM52 SPN 73  
SPN HM53 3HM5 H 0 0 N N N 28.846 106.806 16.159 -1.949 1.835  2.536   HM53 SPN 74  
SPN H141 1H14 H 0 0 N N N 31.200 108.682 18.319 -0.430 2.095  -0.018  H141 SPN 75  
SPN H142 2H14 H 0 0 N N N 29.975 109.247 19.370 0.384  0.548  -0.349  H142 SPN 76  
SPN H151 1H15 H 0 0 N N N 29.331 106.866 19.984 -1.785 -0.635 -0.155  H151 SPN 77  
SPN H152 2H15 H 0 0 N N N 30.477 106.241 18.853 -2.600 0.911  0.175   H152 SPN 78  
SPN H161 1H16 H 0 0 N N N 30.762 106.746 21.497 -1.870 1.769  -2.033  H161 SPN 79  
SPN H162 2H16 H 0 0 N N N 31.915 106.131 20.361 -1.056 0.221  -2.365  H162 SPN 80  
SPN H171 1H17 H 0 0 N N N 32.779 108.413 19.927 -3.226 -0.962 -2.170  H171 SPN 81  
SPN H172 2H17 H 0 0 N N N 31.566 109.104 20.953 -4.040 0.585  -1.839  H172 SPN 82  
SPN HM61 1HM6 H 0 0 N N N 33.802 107.137 23.936 -4.813 1.368  -4.995  HM61 SPN 83  
SPN HM62 2HM6 H 0 0 N N N 32.070 107.198 23.525 -4.361 2.199  -3.487  HM62 SPN 84  
SPN HM63 3HM6 H 0 0 N N N 33.133 106.149 22.613 -3.257 2.224  -4.883  HM63 SPN 85  
SPN H19  H19  H 0 1 N N N 33.893 110.272 21.257 -2.319 -1.376 -4.339  H19  SPN 86  
SPN H201 1H20 H 0 0 N N N 34.090 109.541 24.062 -3.713 -1.110 -6.555  H201 SPN 87  
SPN H202 2H20 H 0 0 N N N 35.403 108.822 23.255 -3.563 0.649  -6.340  H202 SPN 88  
SPN H211 1H21 H 0 0 N N N 35.992 111.066 22.160 -1.096 0.459  -6.509  H211 SPN 89  
SPN H212 2H21 H 0 0 N N N 34.643 111.805 22.958 -1.246 -1.301 -6.724  H212 SPN 90  
SPN H22  H22  H 0 1 N N N 35.882 110.338 24.047 -2.436 0.824  -8.563  H22  SPN 91  
SPN HM71 1HM7 H 0 0 N N N 36.934 111.110 26.394 -2.358 -2.220 -8.764  HM71 SPN 92  
SPN HM72 2HM7 H 0 0 N N N 35.225 110.866 25.947 -3.803 -1.238 -8.419  HM72 SPN 93  
SPN HM73 3HM7 H 0 0 N N N 36.422 109.702 25.428 -3.000 -1.114 -10.002 HM73 SPN 94  
SPN H231 1H23 H 0 0 N N N 37.063 112.987 22.867 0.030  0.634  -8.732  H231 SPN 95  
SPN H232 2H23 H 0 0 N N N 36.850 113.486 24.473 -0.120 -1.126 -8.947  H232 SPN 96  
SPN H241 1H24 H 0 0 N N N 38.738 111.908 25.264 -1.459 -0.760 -11.001 H241 SPN 97  
SPN H242 2H24 H 0 0 N N N 38.912 111.282 23.695 -1.309 0.999  -10.786 H242 SPN 98  
SPN H25  H25  H 0 1 N N N 39.541 114.343 24.372 1.104  -0.885 -11.316 H25  SPN 99  
SPN HM81 1HM8 H 0 0 N N N 42.105 112.004 21.741 -0.653 2.252  -11.144 HM81 SPN 100 
SPN HM82 2HM8 H 0 0 N N N 41.670 111.532 23.430 0.842  3.153  -11.485 HM82 SPN 101 
SPN HM83 3HM8 H 0 0 N N N 40.497 111.307 22.180 -0.220 2.656  -12.823 HM83 SPN 102 
SPN H271 1H27 H 0 0 N N N 42.417 114.330 22.041 2.665  1.973  -12.816 H271 SPN 103 
SPN H272 2H27 H 0 0 N N N 41.070 115.344 22.029 2.847  0.252  -12.398 H272 SPN 104 
SPN H281 1H28 H 0 0 N N N 41.062 115.484 24.608 1.298  -0.357 -14.235 H281 SPN 105 
SPN H282 2H28 H 0 0 N N N 42.306 114.326 24.711 1.115  1.363  -14.653 H282 SPN 106 
SPN H29  H29  H 0 1 N N N 43.592 116.453 23.022 3.620  1.431  -15.269 H29  SPN 107 
SPN HM91 1HM9 H 0 0 N N N 42.878 117.737 27.209 4.719  -1.680 -16.901 HM91 SPN 108 
SPN HM92 2HM9 H 0 0 N N N 41.530 117.091 26.207 4.321  -0.033 -17.449 HM92 SPN 109 
SPN HM93 3HM9 H 0 0 N N N 42.768 116.001 26.747 5.458  -0.272 -16.100 HM93 SPN 110 
SPN HMB1 1HMB H 0 0 N N N 44.631 118.936 25.736 1.966  -1.658 -14.439 HMB1 SPN 111 
SPN HMB2 2HMB H 0 0 N N N 45.337 117.753 24.587 2.173  -2.272 -16.097 HMB2 SPN 112 
SPN HMB3 3HMB H 0 0 N N N 44.132 118.870 24.014 3.413  -2.604 -14.864 HMB3 SPN 113 
# 
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 
SPN CMA O1   SING N N 1   
SPN CMA HMA1 SING N N 2   
SPN CMA HMA2 SING N N 3   
SPN CMA HMA3 SING N N 4   
SPN O1  C1   SING N N 5   
SPN CM1 C1   SING N N 6   
SPN CM1 HM11 SING N N 7   
SPN CM1 HM12 SING N N 8   
SPN CM1 HM13 SING N N 9   
SPN CM2 C1   SING N N 10  
SPN CM2 HM21 SING N N 11  
SPN CM2 HM22 SING N N 12  
SPN CM2 HM23 SING N N 13  
SPN C1  C2   SING N N 14  
SPN C2  O2   DOUB N N 15  
SPN C2  C3   SING N N 16  
SPN C3  C4   SING N N 17  
SPN C3  H31  SING N N 18  
SPN C3  H32  SING N N 19  
SPN C4  C5   DOUB N E 20  
SPN C4  H4   SING N N 21  
SPN C5  CM3  SING N N 22  
SPN C5  C6   SING N N 23  
SPN CM3 HM31 SING N N 24  
SPN CM3 HM32 SING N N 25  
SPN CM3 HM33 SING N N 26  
SPN C6  C7   SING N N 27  
SPN C6  H61  SING N N 28  
SPN C6  H62  SING N N 29  
SPN C7  C8   SING N N 30  
SPN C7  H71  SING N N 31  
SPN C7  H72  SING N N 32  
SPN C8  C9   DOUB N E 33  
SPN C8  H8   SING N N 34  
SPN C9  CM4  SING N N 35  
SPN C9  C10  SING N N 36  
SPN CM4 HM41 SING N N 37  
SPN CM4 HM42 SING N N 38  
SPN CM4 HM43 SING N N 39  
SPN C10 C11  SING N N 40  
SPN C10 H101 SING N N 41  
SPN C10 H102 SING N N 42  
SPN C11 C12  SING N N 43  
SPN C11 H111 SING N N 44  
SPN C11 H112 SING N N 45  
SPN C12 C13  DOUB N E 46  
SPN C12 H12  SING N N 47  
SPN C13 CM5  SING N N 48  
SPN C13 C14  SING N N 49  
SPN CM5 HM51 SING N N 50  
SPN CM5 HM52 SING N N 51  
SPN CM5 HM53 SING N N 52  
SPN C14 C15  SING N N 53  
SPN C14 H141 SING N N 54  
SPN C14 H142 SING N N 55  
SPN C15 C16  SING N N 56  
SPN C15 H151 SING N N 57  
SPN C15 H152 SING N N 58  
SPN C16 C17  SING N N 59  
SPN C16 H161 SING N N 60  
SPN C16 H162 SING N N 61  
SPN C17 C18  SING N N 62  
SPN C17 H171 SING N N 63  
SPN C17 H172 SING N N 64  
SPN C18 CM6  SING N N 65  
SPN C18 C19  DOUB N E 66  
SPN CM6 HM61 SING N N 67  
SPN CM6 HM62 SING N N 68  
SPN CM6 HM63 SING N N 69  
SPN C19 C20  SING N N 70  
SPN C19 H19  SING N N 71  
SPN C20 C21  SING N N 72  
SPN C20 H201 SING N N 73  
SPN C20 H202 SING N N 74  
SPN C21 C22  SING N N 75  
SPN C21 H211 SING N N 76  
SPN C21 H212 SING N N 77  
SPN C22 CM7  SING N N 78  
SPN C22 C23  SING N N 79  
SPN C22 H22  SING N N 80  
SPN CM7 HM71 SING N N 81  
SPN CM7 HM72 SING N N 82  
SPN CM7 HM73 SING N N 83  
SPN C23 C24  SING N N 84  
SPN C23 H231 SING N N 85  
SPN C23 H232 SING N N 86  
SPN C24 C25  SING N N 87  
SPN C24 H241 SING N N 88  
SPN C24 H242 SING N N 89  
SPN C25 C26  DOUB N E 90  
SPN C25 H25  SING N N 91  
SPN C26 CM8  SING N N 92  
SPN C26 C27  SING N N 93  
SPN CM8 HM81 SING N N 94  
SPN CM8 HM82 SING N N 95  
SPN CM8 HM83 SING N N 96  
SPN C27 C28  SING N N 97  
SPN C27 H271 SING N N 98  
SPN C27 H272 SING N N 99  
SPN C28 C29  SING N N 100 
SPN C28 H281 SING N N 101 
SPN C28 H282 SING N N 102 
SPN C29 C30  DOUB N N 103 
SPN C29 H29  SING N N 104 
SPN C30 CM9  SING N N 105 
SPN C30 CMB  SING N N 106 
SPN CM9 HM91 SING N N 107 
SPN CM9 HM92 SING N N 108 
SPN CM9 HM93 SING N N 109 
SPN CMB HMB1 SING N N 110 
SPN CMB HMB2 SING N N 111 
SPN CMB HMB3 SING N N 112 
# 
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 
SPN SMILES           ACDLabs              10.04 O=C(C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCCCC(=C/CCC(C)CC\C=C(/C)CC\C=C(/C)C)/C)C(OC)(C)C 
SPN InChI            InChI                1.02b 
InChI=1/C41H70O2/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/h19,23-25,29,31,37H,12-18,20-22,26-28,30,32H2,1-11H3/b34-23+,35-24+,36-25+,38-29+,39-31+/t37-/m0/s1 
SPN InChIKey         InChI                1.02b GWQAMGYOEYXWJF-YCDPMLDABN 
SPN SMILES_CANONICAL CACTVS               3.341 COC(C)(C)C(=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCCC\C(C)=C\CC[C@H](C)CC\C=C(/C)CCC=C(C)C 
SPN SMILES           CACTVS               3.341 COC(C)(C)C(=O)CC=C(C)CCC=C(C)CCC=C(C)CCCCC(C)=CCC[CH](C)CCC=C(C)CCC=C(C)C 
SPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(CC\C=C(/C)\CCCC/C(=C/CCC(=CCCC(=CCC(=O)C(C)(C)OC)C)C)/C)CCC=C(C)CCC=C(C)C 
SPN SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCC=C(C)CCCCC(=CCCC(=CCCC(=CCC(=O)C(C)(C)OC)C)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 
SPN "SYSTEMATIC NAME" ACDLabs              10.04 "(8E,9'S,12E,12'E)-1-methoxy-4,5-didehydro-1,2,5,6,7,7',8',9',10,10',11,11',14,14',15,15'-hexadecahydro-psi,psi-caroten-2-one" 
SPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (13E,19E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-5,9,13,19,26,30-hexaen-3-one                                  
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