data_A1A8I
# 
_chem_comp.id                                    A1A8I 
_chem_comp.name                                  "(2R)-1-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,13E)-icosa-5,8,11,13-tetraenoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H85 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-20 
_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                        1047.088 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8I 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9DNW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A8I C26  C1  C 0 1 N N N N N N 121.612 169.034 152.148 -7.192  -1.197 -0.282 C26  A1A8I 1   
A1A8I C10  C2  C 0 1 N N N N N N 119.630 175.111 150.715 7.018   4.428  1.415  C10  A1A8I 2   
A1A8I C11  C3  C 0 1 N N N N N N 119.422 174.436 152.093 6.047   3.330  0.977  C11  A1A8I 3   
A1A8I C12  C4  C 0 1 N N N N N N 119.208 175.416 153.284 4.908   3.221  1.993  C12  A1A8I 4   
A1A8I C14  C5  C 0 1 N N N N N N 119.432 173.412 154.967 2.798   2.014  2.570  C14  A1A8I 5   
A1A8I C15  C6  C 0 1 N N N N N N 119.868 172.976 156.381 1.827   0.916  2.132  C15  A1A8I 6   
A1A8I C19  C7  C 0 1 N N N N N N 120.639 170.835 158.709 -1.320  -0.141 3.955  C19  A1A8I 7   
A1A8I C20  C8  C 0 1 N N R N N N 120.930 169.383 158.200 -2.335  -1.223 3.582  C20  A1A8I 8   
A1A8I C02  C9  C 0 1 N N N N N N 119.132 168.013 145.933 15.459  9.254  -0.894 C02  A1A8I 9   
A1A8I C03  C10 C 0 1 N N N N N N 120.055 168.997 146.672 14.488  8.156  -1.332 C03  A1A8I 10  
A1A8I C04  C11 C 0 1 N N N N N N 119.873 170.449 146.191 13.349  8.048  -0.317 C04  A1A8I 11  
A1A8I C06  C12 C 0 1 N N N N N N 121.222 172.616 146.641 11.239  6.841  0.261  C06  A1A8I 12  
A1A8I C09  C13 C 0 1 N N N N N N 119.728 174.138 149.497 8.158   4.536  0.400  C09  A1A8I 13  
A1A8I C16  C14 C 0 1 N N N N N N 119.328 171.620 156.860 0.705   0.809  3.132  C16  A1A8I 14  
A1A8I C22  C15 C 0 1 N N N N N N 121.076 168.947 155.864 -4.264  -1.284 2.184  C22  A1A8I 15  
A1A8I C27  C16 C 0 1 N N N N N N 120.960 168.207 151.005 -8.575  -1.793 -0.215 C27  A1A8I 16  
A1A8I C01  C17 C 0 1 N N N N N N 119.684 166.591 145.902 16.598  9.363  -1.910 C01  A1A8I 17  
A1A8I C05  C18 C 0 1 N N N N N N 120.264 171.543 147.220 12.378  6.950  -0.755 C05  A1A8I 18  
A1A8I C07  C19 C 0 1 N N N N N N 121.136 174.036 147.254 10.268  5.743  -0.178 C07  A1A8I 19  
A1A8I C08  C20 C 0 1 N N N N N N 121.113 174.099 148.807 9.129   5.634  0.838  C08  A1A8I 20  
A1A8I C13  C21 C 0 1 N N N N N N 119.723 174.912 154.658 3.937   2.123  1.554  C13  A1A8I 21  
A1A8I C24  C22 C 0 1 N N N N N N 121.340 169.790 154.639 -5.021  -0.941 0.926  C24  A1A8I 22  
A1A8I C25  C23 C 0 1 N N N N N N 120.671 169.283 153.341 -6.424  -1.546 0.994  C25  A1A8I 23  
A1A8I C28  C24 C 0 1 N N N N N N 121.368 166.730 150.961 -9.626  -1.028 -0.371 C28  A1A8I 24  
A1A8I C29  C25 C 0 1 N N N N N N 121.320 165.996 149.602 -11.009 -1.624 -0.303 C29  A1A8I 25  
A1A8I C30  C26 C 0 1 N N N N N N 122.317 164.847 149.413 -11.821 -0.892 0.734  C30  A1A8I 26  
A1A8I C31  C27 C 0 1 N N N N N N 123.428 165.134 148.371 -12.973 -0.360 0.407  C31  A1A8I 27  
A1A8I C32  C28 C 0 1 N N N N N N 123.279 164.342 147.059 -13.786 0.372  1.444  C32  A1A8I 28  
A1A8I C33  C29 C 0 1 N N N N N N 123.219 165.236 145.807 -14.093 1.763  0.952  C33  A1A8I 29  
A1A8I C34  C30 C 0 1 N N N N N N 124.575 165.782 145.335 -15.351 2.184  0.894  C34  A1A8I 30  
A1A8I C35  C31 C 0 1 N N N N N N 124.473 167.036 144.447 -15.651 3.542  0.414  C35  A1A8I 31  
A1A8I C36  C32 C 0 1 N N N N N N 124.767 166.742 142.971 -16.909 3.964  0.356  C36  A1A8I 32  
A1A8I C37  C33 C 0 1 N N N N N N 124.400 167.902 142.036 -17.216 5.355  -0.136 C37  A1A8I 33  
A1A8I C38  C34 C 0 1 N N N N N N 123.163 167.590 141.204 -18.214 5.279  -1.293 C38  A1A8I 34  
A1A8I C39  C35 C 0 1 N N N N N N 121.788 168.565 159.326 -1.611  -2.558 3.392  C39  A1A8I 35  
A1A8I C44  C36 C 0 1 N N N N N N 124.811 165.892 160.759 2.276   -3.975 0.114  C44  A1A8I 36  
A1A8I C45  C37 C 0 1 N N R N N N 125.023 164.383 160.439 3.707   -3.465 0.296  C45  A1A8I 37  
A1A8I C47  C38 C 0 1 N N R N N N 125.158 163.470 161.730 4.676   -4.395 -0.436 C47  A1A8I 38  
A1A8I C53  C39 C 0 1 N N N N N N 123.867 163.701 162.590 4.330   -4.422 -1.926 C53  A1A8I 39  
A1A8I C54  C40 C 0 1 N N S N N N 123.664 165.210 163.004 2.899   -4.932 -2.108 C54  A1A8I 40  
A1A8I C55  C41 C 0 1 N N R N N N 123.550 166.033 161.647 1.929   -4.002 -1.376 C55  A1A8I 41  
A1A8I O17  O1  O 0 1 N N N N N N 118.867 170.803 156.080 0.684   1.537  4.097  O17  A1A8I 42  
A1A8I O18  O2  O 0 1 N N N N N N 119.399 171.370 158.191 -0.272  -0.094 2.951  O18  A1A8I 43  
A1A8I O21  O3  O 0 1 N N N N N N 121.697 169.358 157.016 -3.002  -0.855 2.346  O21  A1A8I 44  
A1A8I O23  O4  O 0 1 N N N N N N 120.368 167.949 155.906 -4.793  -1.944 3.046  O23  A1A8I 45  
A1A8I O40  O5  O 0 1 N N N N N N 121.883 167.252 159.053 -0.566  -2.401 2.431  O40  A1A8I 46  
A1A8I O42  O6  O 0 1 N N N N N N 122.978 165.169 158.281 1.295   -4.071 3.242  O42  A1A8I 47  
A1A8I O43  O7  O 0 1 N N N N N N 124.636 166.643 159.559 1.370   -3.107 0.798  O43  A1A8I 48  
A1A8I O46  O8  O 0 1 N N N N N N 123.921 163.971 159.683 3.814   -2.146 -0.242 O46  A1A8I 49  
A1A8I O48  O9  O 0 1 N N N N N N 125.273 162.190 161.315 6.013   -3.919 -0.266 O48  A1A8I 50  
A1A8I O50  O10 O 0 1 N N N N N N 126.291 160.845 163.460 8.570   -3.999 0.338  O50  A1A8I 51  
A1A8I O51  O11 O 0 1 N N N N N N 127.777 161.535 161.519 6.799   -5.034 1.982  O51  A1A8I 52  
A1A8I O52  O12 O 0 1 N N N N N N 126.054 159.700 161.195 7.294   -6.094 -0.255 O52  A1A8I 53  
A1A8I O56  O13 O 0 1 N N N N N N 123.436 167.409 161.886 0.593   -4.478 -1.546 O56  A1A8I 54  
A1A8I O57  O14 O 0 1 N N N N N N 122.504 165.371 163.696 2.576   -4.957 -3.500 O57  A1A8I 55  
A1A8I O59  O15 O 0 1 N N N N N N 121.335 167.707 163.628 1.019   -6.941 -3.590 O59  A1A8I 56  
A1A8I O60  O16 O 0 1 N N N N N N 123.349 167.403 165.134 1.742   -5.940 -5.791 O60  A1A8I 57  
A1A8I O61  O17 O 0 1 N N N N N N 121.117 166.313 165.756 3.412   -7.318 -4.300 O61  A1A8I 58  
A1A8I O62  O18 O 0 1 N N N N N N 124.045 162.872 163.697 5.236   -5.290 -2.610 O62  A1A8I 59  
A1A8I O63  O19 O 0 1 N N N N N N 123.639 167.518 157.292 -0.412  -4.746 1.510  O63  A1A8I 60  
A1A8I P41  P1  P 0 1 N N N N N N 123.485 166.566 158.428 0.404   -3.606 1.985  P41  A1A8I 61  
A1A8I P49  P2  P 0 1 N N N N N N 126.443 160.948 161.968 7.172   -4.790 0.434  P49  A1A8I 62  
A1A8I P58  P3  P 0 1 N N N N N N 122.018 166.837 164.668 2.162   -6.303 -4.280 P58  A1A8I 63  
A1A8I H261 H1  H 0 0 N N N N N N 122.497 168.490 152.510 -6.664  -1.602 -1.146 H261 A1A8I 64  
A1A8I H262 H2  H 0 0 N N N N N N 121.922 170.007 151.740 -7.268  -0.114 -0.377 H262 A1A8I 65  
A1A8I H102 H3  H 0 0 N N N N N N 120.563 175.693 150.760 6.490   5.379  1.471  H102 A1A8I 66  
A1A8I H101 H4  H 0 0 N N N N N N 118.783 175.790 150.539 7.427   4.181  2.395  H101 A1A8I 67  
A1A8I H111 H5  H 0 0 N N N N N N 118.537 173.786 152.024 5.638   3.576  -0.003 H111 A1A8I 68  
A1A8I H112 H6  H 0 0 N N N N N N 120.310 173.825 152.310 6.576   2.378  0.921  H112 A1A8I 69  
A1A8I H122 H7  H 0 0 N N N N N N 119.730 176.355 153.049 5.317   2.974  2.972  H122 A1A8I 70  
A1A8I H121 H8  H 0 0 N N N N N N 118.129 175.609 153.376 4.379   4.173  2.049  H121 A1A8I 71  
A1A8I H142 H9  H 0 0 N N N N N N 118.350 173.240 154.869 2.269   2.966  2.626  H142 A1A8I 72  
A1A8I H141 H10 H 0 0 N N N N N N 119.969 172.795 154.232 3.207   1.768  3.550  H141 A1A8I 73  
A1A8I H151 H11 H 0 0 N N N N N N 120.967 172.925 156.395 1.418   1.163  1.152  H151 A1A8I 74  
A1A8I H152 H12 H 0 0 N N N N N N 119.528 173.744 157.091 2.355   -0.035 2.076  H152 A1A8I 75  
A1A8I H191 H13 H 0 0 N N N N N N 121.464 171.490 158.394 -1.821  0.826  4.003  H191 A1A8I 76  
A1A8I H192 H14 H 0 0 N N N N N N 120.583 170.818 159.807 -0.883  -0.372 4.926  H192 A1A8I 77  
A1A8I H201 H15 H 0 0 N N N N N N 119.973 168.860 158.058 -3.073  -1.320 4.378  H201 A1A8I 78  
A1A8I H022 H16 H 0 0 N N N N N N 119.003 168.362 144.898 14.931  10.206 -0.838 H022 A1A8I 79  
A1A8I H021 H17 H 0 0 N N N N N N 118.156 168.000 146.440 15.868  9.008  0.086  H021 A1A8I 80  
A1A8I H032 H18 H 0 0 N N N N N N 119.831 168.951 147.748 14.079  8.403  -2.312 H032 A1A8I 81  
A1A8I H031 H19 H 0 0 N N N N N N 121.100 168.697 146.502 15.017  7.205  -1.388 H031 A1A8I 82  
A1A8I H041 H20 H 0 0 N N N N N N 120.493 170.590 145.293 13.758  7.801  0.663  H041 A1A8I 83  
A1A8I H042 H21 H 0 0 N N N N N N 118.814 170.590 145.931 12.820  8.999  -0.260 H042 A1A8I 84  
A1A8I H062 H22 H 0 0 N N N N N N 122.251 172.254 146.783 11.648  6.594  1.240  H062 A1A8I 85  
A1A8I H061 H23 H 0 0 N N N N N N 121.010 172.705 145.565 10.710  7.792  0.317  H061 A1A8I 86  
A1A8I H092 H24 H 0 0 N N N N N N 118.982 174.448 148.750 8.686   3.585  0.344  H092 A1A8I 87  
A1A8I H091 H25 H 0 0 N N N N N N 119.493 173.123 149.850 7.748   4.783  -0.580 H091 A1A8I 88  
A1A8I H271 H26 H 0 0 N N N N N N 120.271 168.640 150.295 -8.699  -2.852 -0.039 H271 A1A8I 89  
A1A8I H011 H28 H 0 0 N N N N N N 120.726 166.648 145.554 17.127  8.411  -1.966 H011 A1A8I 90  
A1A8I H013 H29 H 0 0 N N N N N N 119.662 166.205 146.932 16.189  9.609  -2.889 H013 A1A8I 91  
A1A8I H052 H31 H 0 0 N N N N N N 119.346 172.043 147.563 11.969  7.196  -1.735 H052 A1A8I 92  
A1A8I H051 H32 H 0 0 N N N N N N 120.759 171.058 148.074 12.907  5.998  -0.811 H051 A1A8I 93  
A1A8I H072 H33 H 0 0 N N N N N N 122.008 174.608 146.905 9.859   5.990  -1.157 H072 A1A8I 94  
A1A8I H071 H34 H 0 0 N N N N N N 120.215 174.509 146.883 10.796  4.791  -0.234 H071 A1A8I 95  
A1A8I H082 H35 H 0 0 N N N N N N 121.643 173.211 149.181 8.600   6.586  0.894  H082 A1A8I 96  
A1A8I H081 H36 H 0 0 N N N N N N 121.658 175.006 149.109 9.538   5.388  1.818  H081 A1A8I 97  
A1A8I H132 H37 H 0 0 N N N N N N 120.813 175.060 154.688 3.528   2.370  0.575  H132 A1A8I 98  
A1A8I H131 H38 H 0 0 N N N N N N 119.248 175.519 155.443 4.466   1.171  1.498  H131 A1A8I 99  
A1A8I H241 H39 H 0 0 N N N N N N 122.427 169.820 154.473 -5.096  0.143  0.832  H241 A1A8I 100 
A1A8I H242 H40 H 0 0 N N N N N N 120.971 170.807 154.838 -4.492  -1.345 0.063  H242 A1A8I 101 
A1A8I H252 H41 H 0 0 N N N N N N 119.927 170.032 153.032 -6.953  -1.142 1.858  H252 A1A8I 102 
A1A8I H251 H42 H 0 0 N N N N N N 120.163 168.335 153.572 -6.349  -2.629 1.089  H251 A1A8I 103 
A1A8I H282 H43 H 0 0 N N N N N N 121.681 166.215 151.857 -9.502  0.030  -0.547 H282 A1A8I 104 
A1A8I H292 H45 H 0 0 N N N N N N 121.512 166.739 148.813 -11.492 -1.531 -1.276 H292 A1A8I 105 
A1A8I H291 H46 H 0 0 N N N N N N 120.307 165.584 149.480 -10.938 -2.677 -0.032 H291 A1A8I 106 
A1A8I H301 H47 H 0 0 N N N N N N 122.251 163.917 149.959 -11.454 -0.806 1.745  H301 A1A8I 107 
A1A8I H312 H49 H 0 0 N N N N N N 124.236 165.828 148.550 -13.341 -0.446 -0.605 H312 A1A8I 108 
A1A8I H321 H51 H 0 0 N N N N N N 122.352 163.753 147.111 -14.718 -0.165 1.620  H321 A1A8I 109 
A1A8I H322 H52 H 0 0 N N N N N N 124.139 163.664 146.962 -13.220 0.431  2.374  H322 A1A8I 110 
A1A8I H332 H53 H 0 0 N N N N N N 122.293 165.462 145.299 -13.289 2.417  0.647  H332 A1A8I 111 
A1A8I H342 H55 H 0 0 N N N N N N 125.517 165.326 145.602 -16.155 1.530  1.200  H342 A1A8I 112 
A1A8I H352 H57 H 0 0 N N N N N N 124.222 168.017 144.823 -14.847 4.196  0.109  H352 A1A8I 113 
A1A8I H362 H59 H 0 0 N N N N N N 125.190 165.811 142.624 -17.713 3.310  0.662  H362 A1A8I 114 
A1A8I H372 H61 H 0 0 N N N N N N 125.245 168.094 141.359 -17.646 5.941  0.677  H372 A1A8I 115 
A1A8I H371 H62 H 0 0 N N N N N N 124.204 168.799 142.642 -16.297 5.830  -0.479 H371 A1A8I 116 
A1A8I H383 H63 H 0 0 N N N N N N 122.386 167.797 141.954 -17.784 4.692  -2.105 H383 A1A8I 117 
A1A8I H382 H64 H 0 0 N N N N N N 123.214 168.424 140.488 -19.133 4.804  -0.949 H382 A1A8I 118 
A1A8I H392 H66 H 0 0 N N N N N N 122.802 168.989 159.372 -1.185  -2.878 4.343  H392 A1A8I 119 
A1A8I H391 H67 H 0 0 N N N N N N 121.295 168.687 160.302 -2.319  -3.308 3.041  H391 A1A8I 120 
A1A8I H441 H68 H 0 0 N N N N N N 125.683 166.260 161.320 2.193   -4.982 0.524  H441 A1A8I 121 
A1A8I H451 H69 H 0 0 N N N N N N 125.949 164.281 159.854 3.953   -3.446 1.358  H451 A1A8I 122 
A1A8I H471 H70 H 0 0 N N N N N N 126.035 163.800 162.306 4.594   -5.402 -0.026 H471 A1A8I 123 
A1A8I H531 H71 H 0 0 N N N N N N 122.994 163.384 162.000 4.412   -3.415 -2.336 H531 A1A8I 124 
A1A8I H541 H72 H 0 0 N N N N N N 124.544 165.557 163.565 2.817   -5.938 -1.698 H541 A1A8I 125 
A1A8I H551 H73 H 0 0 N N N N N N 122.679 165.659 161.089 2.011   -2.996 -1.786 H551 A1A8I 126 
A1A8I H1   H74 H 0 1 N N N N N N 122.778 164.999 157.368 1.856   -3.373 3.606  H1   A1A8I 127 
A1A8I H461 H75 H 0 0 N N N N N N 124.012 163.051 159.466 4.696   -1.759 -0.161 H461 A1A8I 128 
A1A8I H2   H76 H 0 1 N N N N N N 125.964 159.982 163.687 9.315   -4.466 0.740  H2   A1A8I 129 
A1A8I H3   H77 H 0 1 N N N N N N 128.138 161.004 160.819 6.703   -4.221 2.496  H3   A1A8I 130 
A1A8I H561 H78 H 0 0 N N N N N N 122.718 167.568 162.487 0.305   -4.522 -2.468 H561 A1A8I 131 
A1A8I H4   H79 H 0 1 N N N N N N 123.522 168.220 164.681 1.479   -6.705 -6.321 H4   A1A8I 132 
A1A8I H5   H80 H 0 1 N N N N N N 120.231 166.623 165.611 4.198   -6.965 -4.738 H5   A1A8I 133 
A1A8I H621 H81 H 0 0 N N N N N N 123.297 162.953 164.277 5.075   -5.356 -3.561 H621 A1A8I 134 
A1A8I C1   C42 C 0 1 N N N N N N ?       ?       ?       17.570  10.461 -1.471 C1   A1A8I 135 
A1A8I C2   C43 C 0 1 N N N N N N ?       ?       ?       18.709  10.569 -2.487 C2   A1A8I 136 
A1A8I C3   C44 C 0 1 N N N N N N ?       ?       ?       -18.525 6.691  -1.792 C3   A1A8I 137 
A1A8I C4   C45 C 0 1 N N N N N N ?       ?       ?       -19.524 6.614  -2.949 C4   A1A8I 138 
A1A8I C5   C46 C 0 1 N N N N N N ?       ?       ?       -19.835 8.026  -3.449 C5   A1A8I 139 
A1A8I C6   C47 C 0 1 N N N N N N ?       ?       ?       -20.833 7.950  -4.606 C6   A1A8I 140 
A1A8I H6   H82 H 0 1 N N N N N N ?       ?       ?       17.041  11.412 -1.415 H6   A1A8I 141 
A1A8I H7   H83 H 0 1 N N N N N N ?       ?       ?       17.979  10.214 -0.491 H7   A1A8I 142 
A1A8I H8   H84 H 0 1 N N N N N N ?       ?       ?       19.237  9.618  -2.543 H8   A1A8I 143 
A1A8I H9   H85 H 0 1 N N N N N N ?       ?       ?       18.300  10.816 -3.467 H9   A1A8I 144 
A1A8I H10  H86 H 0 1 N N N N N N ?       ?       ?       19.400  11.352 -2.174 H10  A1A8I 145 
A1A8I H11  H87 H 0 1 N N N N N N ?       ?       ?       -18.955 7.277  -0.980 H11  A1A8I 146 
A1A8I H12  H88 H 0 1 N N N N N N ?       ?       ?       -17.606 7.165  -2.136 H12  A1A8I 147 
A1A8I H13  H89 H 0 1 N N N N N N ?       ?       ?       -19.094 6.028  -3.761 H13  A1A8I 148 
A1A8I H14  H90 H 0 1 N N N N N N ?       ?       ?       -20.443 6.139  -2.605 H14  A1A8I 149 
A1A8I H15  H91 H 0 1 N N N N N N ?       ?       ?       -20.265 8.613  -2.636 H15  A1A8I 150 
A1A8I H16  H92 H 0 1 N N N N N N ?       ?       ?       -18.916 8.501  -3.793 H16  A1A8I 151 
A1A8I H17  H93 H 0 1 N N N N N N ?       ?       ?       -20.403 7.364  -5.418 H17  A1A8I 152 
A1A8I H18  H94 H 0 1 N N N N N N ?       ?       ?       -21.752 7.475  -4.262 H18  A1A8I 153 
A1A8I H19  H95 H 0 1 N N N N N N ?       ?       ?       -21.055 8.956  -4.962 H19  A1A8I 154 
# 
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 
A1A8I C38 C37  SING N N 1   
A1A8I C37 C36  SING N N 2   
A1A8I C36 C35  DOUB N E 3   
A1A8I C35 C34  SING N N 4   
A1A8I C34 C33  DOUB N E 5   
A1A8I C33 C32  SING N N 6   
A1A8I C01 C02  SING N N 7   
A1A8I C02 C03  SING N N 8   
A1A8I C04 C03  SING N N 9   
A1A8I C04 C05  SING N N 10  
A1A8I C06 C05  SING N N 11  
A1A8I C06 C07  SING N N 12  
A1A8I C32 C31  SING N N 13  
A1A8I C07 C08  SING N N 14  
A1A8I C31 C30  DOUB N E 15  
A1A8I C08 C09  SING N N 16  
A1A8I C30 C29  SING N N 17  
A1A8I C09 C10  SING N N 18  
A1A8I C29 C28  SING N N 19  
A1A8I C10 C11  SING N N 20  
A1A8I C28 C27  DOUB N E 21  
A1A8I C27 C26  SING N N 22  
A1A8I C11 C12  SING N N 23  
A1A8I C26 C25  SING N N 24  
A1A8I C12 C13  SING N N 25  
A1A8I C25 C24  SING N N 26  
A1A8I C24 C22  SING N N 27  
A1A8I C13 C14  SING N N 28  
A1A8I C14 C15  SING N N 29  
A1A8I C22 O23  DOUB N N 30  
A1A8I C22 O21  SING N N 31  
A1A8I O17 C16  DOUB N N 32  
A1A8I C15 C16  SING N N 33  
A1A8I C16 O18  SING N N 34  
A1A8I O21 C20  SING N N 35  
A1A8I O63 P41  DOUB N N 36  
A1A8I O18 C19  SING N N 37  
A1A8I C20 C19  SING N N 38  
A1A8I C20 C39  SING N N 39  
A1A8I O42 P41  SING N N 40  
A1A8I P41 O40  SING N N 41  
A1A8I P41 O43  SING N N 42  
A1A8I O40 C39  SING N N 43  
A1A8I O43 C44  SING N N 44  
A1A8I O46 C45  SING N N 45  
A1A8I C45 C44  SING N N 46  
A1A8I C45 C47  SING N N 47  
A1A8I C44 C55  SING N N 48  
A1A8I O52 P49  DOUB N N 49  
A1A8I O48 C47  SING N N 50  
A1A8I O48 P49  SING N N 51  
A1A8I O51 P49  SING N N 52  
A1A8I C55 O56  SING N N 53  
A1A8I C55 C54  SING N N 54  
A1A8I C47 C53  SING N N 55  
A1A8I P49 O50  SING N N 56  
A1A8I C53 C54  SING N N 57  
A1A8I C53 O62  SING N N 58  
A1A8I C54 O57  SING N N 59  
A1A8I O59 P58  DOUB N N 60  
A1A8I O57 P58  SING N N 61  
A1A8I P58 O60  SING N N 62  
A1A8I P58 O61  SING N N 63  
A1A8I C26 H261 SING N N 64  
A1A8I C26 H262 SING N N 65  
A1A8I C10 H102 SING N N 66  
A1A8I C10 H101 SING N N 67  
A1A8I C11 H111 SING N N 68  
A1A8I C11 H112 SING N N 69  
A1A8I C12 H122 SING N N 70  
A1A8I C12 H121 SING N N 71  
A1A8I C14 H142 SING N N 72  
A1A8I C14 H141 SING N N 73  
A1A8I C15 H151 SING N N 74  
A1A8I C15 H152 SING N N 75  
A1A8I C19 H191 SING N N 76  
A1A8I C19 H192 SING N N 77  
A1A8I C20 H201 SING N N 78  
A1A8I C02 H022 SING N N 79  
A1A8I C02 H021 SING N N 80  
A1A8I C03 H032 SING N N 81  
A1A8I C03 H031 SING N N 82  
A1A8I C04 H041 SING N N 83  
A1A8I C04 H042 SING N N 84  
A1A8I C06 H062 SING N N 85  
A1A8I C06 H061 SING N N 86  
A1A8I C09 H092 SING N N 87  
A1A8I C09 H091 SING N N 88  
A1A8I C27 H271 SING N N 89  
A1A8I C01 H011 SING N N 90  
A1A8I C01 H013 SING N N 91  
A1A8I C05 H052 SING N N 92  
A1A8I C05 H051 SING N N 93  
A1A8I C07 H072 SING N N 94  
A1A8I C07 H071 SING N N 95  
A1A8I C08 H082 SING N N 96  
A1A8I C08 H081 SING N N 97  
A1A8I C13 H132 SING N N 98  
A1A8I C13 H131 SING N N 99  
A1A8I C24 H241 SING N N 100 
A1A8I C24 H242 SING N N 101 
A1A8I C25 H252 SING N N 102 
A1A8I C25 H251 SING N N 103 
A1A8I C28 H282 SING N N 104 
A1A8I C29 H292 SING N N 105 
A1A8I C29 H291 SING N N 106 
A1A8I C30 H301 SING N N 107 
A1A8I C31 H312 SING N N 108 
A1A8I C32 H321 SING N N 109 
A1A8I C32 H322 SING N N 110 
A1A8I C33 H332 SING N N 111 
A1A8I C34 H342 SING N N 112 
A1A8I C35 H352 SING N N 113 
A1A8I C36 H362 SING N N 114 
A1A8I C37 H372 SING N N 115 
A1A8I C37 H371 SING N N 116 
A1A8I C38 H383 SING N N 117 
A1A8I C38 H382 SING N N 118 
A1A8I C39 H392 SING N N 119 
A1A8I C39 H391 SING N N 120 
A1A8I C44 H441 SING N N 121 
A1A8I C45 H451 SING N N 122 
A1A8I C47 H471 SING N N 123 
A1A8I C53 H531 SING N N 124 
A1A8I C54 H541 SING N N 125 
A1A8I C55 H551 SING N N 126 
A1A8I O42 H1   SING N N 127 
A1A8I O46 H461 SING N N 128 
A1A8I O50 H2   SING N N 129 
A1A8I O51 H3   SING N N 130 
A1A8I O56 H561 SING N N 131 
A1A8I O60 H4   SING N N 132 
A1A8I O61 H5   SING N N 133 
A1A8I O62 H621 SING N N 134 
A1A8I C01 C1   SING N N 135 
A1A8I C1  C2   SING N N 136 
A1A8I C38 C3   SING N N 137 
A1A8I C3  C4   SING N N 138 
A1A8I C4  C5   SING N N 139 
A1A8I C5  C6   SING N N 140 
A1A8I C1  H6   SING N N 141 
A1A8I C1  H7   SING N N 142 
A1A8I C2  H8   SING N N 143 
A1A8I C2  H9   SING N N 144 
A1A8I C2  H10  SING N N 145 
A1A8I C3  H11  SING N N 146 
A1A8I C3  H12  SING N N 147 
A1A8I C4  H13  SING N N 148 
A1A8I C4  H14  SING N N 149 
A1A8I C5  H15  SING N N 150 
A1A8I C5  H16  SING N N 151 
A1A8I C6  H17  SING N N 152 
A1A8I C6  H18  SING N N 153 
A1A8I C6  H19  SING N N 154 
# 
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 
A1A8I SMILES           ACDLabs              14.52 "OP(=O)(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C\C\C=C\C\C=C\C=C\CCCCCC"                                                                                                                                                                                                                                                                                                         
A1A8I InChI            InChI                1.06  "InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-47-43(51)45(64-67(53,54)55)42(50)46(44(47)52)65-68(56,57)58/h13,15,17,19,22,24,28,30,39,42-47,50-52H,3-12,14,16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b15-13+,19-17+,24-22?,30-28+/t39-,42-,43-,44-,45-,46+,47-/m1/s1" 
A1A8I InChIKey         InChI                1.06  LNUAYACWRWQKIB-QHILECHRSA-N                                                                                                                                                                                                                                                                                                                                                                                                 
A1A8I SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C=C/CCCCCC"                                                                                                                                                                                                                                                                     
A1A8I SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CC=CCCCCCC"                                                                                                                                                                                                                                                                                     
A1A8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C/CC=CC/C=C/C=C/CCCCCC"                                                                                                                                                                                                                                                                                      
A1A8I SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCC=CCC=CCC=CC=CCCCCCC"                                                                                                                                                                                                                                                                                                                
# 
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 
A1A8I "SYSTEMATIC NAME" ACDLabs              14.52 "(2R)-1-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,13E)-icosa-5,8,11,13-tetraenoate"              
A1A8I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{E},11~{E},13~{E})-icosa-5,8,11,13-tetraenoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A8I "Create component" 2024-09-20 RCSB 
A1A8I "Initial release"  2025-04-02 RCSB 
# 
