data_A1A8R
# 
_chem_comp.id                                    A1A8R 
_chem_comp.name                                  N-oleoyl-D-erythro-sphingosylphosphorylcholine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H82 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine; N-Oleoylsphingomyelin" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-09-20 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        730.073 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8R 
_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        9DOB 
_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 
A1A8R C10  C1  C 0 1 N N N N N N 164.429 162.809 144.680 5.504   -8.498  0.777  C10  A1A8R 1   
A1A8R C13  C2  C 0 1 N N N N N N 163.470 164.653 141.117 6.258   -12.058 -0.482 C13  A1A8R 2   
A1A8R C15  C3  C 0 1 N N N N N N 163.404 165.757 138.686 6.540   -14.523 -0.783 C15  A1A8R 3   
A1A8R C20  C4  C 0 1 N N N N N N 170.595 163.168 155.560 0.632   2.176   -1.126 C20  A1A8R 4   
A1A8R C21  C5  C 0 1 N N N N N N 170.549 164.691 155.319 -0.771  2.157   -0.577 C21  A1A8R 5   
A1A8R C22  C6  C 0 1 N N N N N N 171.229 165.157 153.996 -1.739  1.695   -1.668 C22  A1A8R 6   
A1A8R C24  C7  C 0 1 N N N N N N 171.893 164.575 151.488 -4.132  1.214   -2.202 C24  A1A8R 7   
A1A8R C26  C8  C 0 1 N N N N N N 170.908 165.394 149.210 -6.525  0.734   -2.735 C26  A1A8R 8   
A1A8R C28  C9  C 0 1 N N N N N N 171.873 165.610 146.856 -8.903  0.259   -3.253 C28  A1A8R 9   
A1A8R C01  C10 C 0 1 N N R N N N 168.091 160.366 154.722 4.022   2.411   0.276  C01  A1A8R 10  
A1A8R C02  C11 C 0 1 N N N N N N 167.901 160.634 153.221 3.833   1.063   0.922  C02  A1A8R 11  
A1A8R C03  C12 C 0 1 N N N N N N 167.483 160.809 151.957 4.848   0.242   1.034  C03  A1A8R 12  
A1A8R C04  C13 C 0 1 N N N N N N 167.347 161.092 150.436 4.660   -1.106  1.680  C04  A1A8R 13  
A1A8R C05  C14 C 0 1 N N N N N N 167.400 162.587 149.998 5.133   -2.201  0.723  C05  A1A8R 14  
A1A8R C06  C15 C 0 1 N N N N N N 166.106 163.242 149.459 4.941   -3.570  1.379  C06  A1A8R 15  
A1A8R C07  C16 C 0 1 N N N N N N 165.991 163.227 147.899 5.414   -4.666  0.421  C07  A1A8R 16  
A1A8R C08  C17 C 0 1 N N N N N N 164.710 162.570 147.321 5.222   -6.034  1.078  C08  A1A8R 17  
A1A8R C09  C18 C 0 1 N N N N N N 164.041 163.293 146.103 5.695   -7.130  0.120  C09  A1A8R 18  
A1A8R C11  C19 C 0 1 N N N N N N 163.566 163.347 143.475 5.977   -9.594  -0.181 C11  A1A8R 19  
A1A8R C12  C20 C 0 1 N N N N N N 164.330 164.045 142.294 5.785   -10.963 0.475  C12  A1A8R 20  
A1A8R C14  C21 C 0 1 N N N N N N 164.252 165.284 139.909 6.067   -13.427 0.174  C14  A1A8R 21  
A1A8R C16  C22 C 0 1 N N N N N N 164.173 165.926 137.354 6.348   -15.891 -0.127 C16  A1A8R 22  
A1A8R C18  C23 C 0 1 N N S N N N 169.379 160.894 155.395 3.023   2.571   -0.872 C18  A1A8R 23  
A1A8R C23  C24 C 0 1 N N N N N N 171.530 164.063 152.918 -3.164  1.676   -1.110 C23  A1A8R 24  
A1A8R C25  C25 C 0 1 N N N N N N 170.767 164.479 150.439 -5.557  1.195   -1.644 C25  A1A8R 25  
A1A8R C27  C26 C 0 1 N N N N N N 172.023 164.911 148.202 -7.950  0.714   -2.178 C27  A1A8R 26  
A1A8R C29  C27 C 0 1 N N N N N N 171.568 166.116 145.651 -9.732  -0.727  -3.018 C29  A1A8R 27  
A1A8R C30  C28 C 0 1 N N N N N N 170.843 166.382 144.332 -9.865  -1.285  -1.624 C30  A1A8R 28  
A1A8R C31  C29 C 0 1 N N N N N N 172.001 167.028 143.349 -11.338 -1.278  -1.211 C31  A1A8R 29  
A1A8R C32  C30 C 0 1 N N N N N N 172.036 166.554 141.865 -11.473 -1.844  0.204  C32  A1A8R 30  
A1A8R C33  C31 C 0 1 N N N N N N 170.656 166.508 141.106 -12.946 -1.838  0.618  C33  A1A8R 31  
A1A8R C34  C32 C 0 1 N N N N N N 169.975 167.885 140.759 -13.081 -2.404  2.033  C34  A1A8R 32  
A1A8R C35  C33 C 0 1 N N N N N N 169.403 168.069 139.313 -14.554 -2.397  2.446  C35  A1A8R 33  
A1A8R C36  C34 C 0 1 N N N N N N 168.837 166.802 138.600 -14.689 -2.963  3.862  C36  A1A8R 34  
A1A8R C37  C35 C 0 1 N N N N N N 167.587 167.025 137.727 -16.163 -2.957  4.275  C37  A1A8R 35  
A1A8R C39  C36 C 0 1 N N N N N N 169.422 160.519 156.937 3.274   3.901   -1.585 C39  A1A8R 36  
A1A8R C44  C37 C 0 1 N N N N N N 168.859 158.264 160.795 3.635   8.830   0.270  C44  A1A8R 37  
A1A8R C45  C38 C 0 1 N N N N N N 170.412 158.206 161.077 3.522   9.384   1.692  C45  A1A8R 38  
A1A8R C47  C39 C 0 1 N N N N N N 170.018 156.128 162.446 4.472   9.330   3.894  C47  A1A8R 39  
A1A8R C48  C40 C 0 1 N N N N N N 172.277 157.045 162.140 4.583   7.386   2.492  C48  A1A8R 40  
A1A8R C49  C41 C 0 1 N N N N N N 171.067 155.884 160.251 5.904   9.319   1.970  C49  A1A8R 41  
A1A8R N19  N1  N 0 1 N N N N N N 169.437 162.353 155.214 1.659   2.552   -0.338 N19  A1A8R 42  
A1A8R N46  N2  N 1 1 N N N N N N 170.949 156.795 161.457 4.620   8.855   2.512  N46  A1A8R 43  
A1A8R O17  O1  O 0 1 N N N N N N 168.269 158.940 154.618 5.354   2.513   -0.234 O17  A1A8R 44  
A1A8R O38  O2  O 0 1 N N N N N N 171.569 162.643 156.021 0.838   1.852   -2.276 O38  A1A8R 45  
A1A8R O40  O3  O 0 1 N N N N N N 168.775 159.328 157.229 3.192   4.971   -0.641 O40  A1A8R 46  
A1A8R O42  O4  O 0 1 N N N N N N 167.125 157.691 158.511 2.226   6.976   -2.040 O42  A1A8R 47  
A1A8R O43  O5  O 0 1 N N N N N N 168.464 159.298 160.034 3.372   7.425   0.283  O43  A1A8R 48  
A1A8R O50  O6  O 0 1 N N N N N N 166.701 160.303 158.470 4.711   6.674   -1.719 O50  A1A8R 49  
A1A8R P41  P1  P 0 1 N N N N N N 167.643 159.140 158.475 3.404   6.515   -1.044 P41  A1A8R 50  
A1A8R H101 H1  H 0 0 N N N N N N 164.359 161.711 144.673 6.085   -8.545  1.697  H101 A1A8R 51  
A1A8R H102 H2  H 0 0 N N N N N N 165.472 163.111 144.501 4.449   -8.647  1.006  H102 A1A8R 52  
A1A8R H131 H3  H 0 0 N N N N N N 162.832 165.440 141.546 5.677   -12.012 -1.403 H131 A1A8R 53  
A1A8R H132 H4  H 0 0 N N N N N N 162.839 163.846 140.717 7.314   -11.910 -0.711 H132 A1A8R 54  
A1A8R H152 H5  H 0 0 N N N N N N 162.956 166.729 138.942 5.958   -14.476 -1.704 H152 A1A8R 55  
A1A8R H151 H6  H 0 0 N N N N N N 162.606 165.017 138.523 7.595   -14.374 -1.013 H151 A1A8R 56  
A1A8R H212 H7  H 0 0 N N N N N N 171.056 165.187 156.159 -0.821  1.470   0.268  H212 A1A8R 57  
A1A8R H211 H8  H 0 0 N N N N N N 169.494 165.003 155.292 -1.046  3.159   -0.247 H211 A1A8R 58  
A1A8R H221 H9  H 0 0 N N N N N N 172.186 165.628 154.265 -1.689  2.382   -2.513 H221 A1A8R 59  
A1A8R H222 H10 H 0 0 N N N N N N 170.570 165.905 153.532 -1.464  0.693   -1.998 H222 A1A8R 60  
A1A8R H241 H11 H 0 0 N N N N N N 172.746 163.984 151.124 -4.082  1.901   -3.046 H241 A1A8R 61  
A1A8R H242 H12 H 0 0 N N N N N N 172.188 165.631 151.572 -3.857  0.212   -2.531 H242 A1A8R 62  
A1A8R H261 H13 H 0 0 N N N N N N 171.163 166.407 149.555 -6.475  1.421   -3.580 H261 A1A8R 63  
A1A8R H262 H14 H 0 0 N N N N N N 169.944 165.419 148.680 -6.250  -0.269  -3.065 H262 A1A8R 64  
A1A8R H281 H15 H 0 1 N N N N N N 172.781 166.185 146.960 -8.904  0.748   -4.216 H281 A1A8R 65  
A1A8R H011 H17 H 0 0 N N N N N N 167.196 160.646 155.297 3.855   3.195   1.015  H011 A1A8R 66  
A1A8R H2   H18 H 0 1 N N N N N N 168.935 160.877 153.025 2.862   0.774   1.294  H2   A1A8R 67  
A1A8R H3   H20 H 0 1 N N N N N N 166.445 160.568 152.133 5.820   0.532   0.662  H3   A1A8R 68  
A1A8R H041 H22 H 0 0 N N N N N N 166.382 160.681 150.105 5.241   -1.152  2.601  H041 A1A8R 69  
A1A8R H042 H23 H 0 0 N N N N N N 168.165 160.565 149.924 3.604   -1.254  1.909  H042 A1A8R 70  
A1A8R H052 H24 H 0 0 N N N N N N 168.159 162.667 149.206 4.551   -2.155  -0.198 H052 A1A8R 71  
A1A8R H051 H25 H 0 0 N N N N N N 167.720 163.171 150.873 6.188   -2.053  0.494  H051 A1A8R 72  
A1A8R H062 H26 H 0 0 N N N N N N 166.080 164.288 149.798 5.523   -3.616  2.300  H062 A1A8R 73  
A1A8R H061 H27 H 0 0 N N N N N N 165.244 162.700 149.875 3.886   -3.718  1.608  H061 A1A8R 74  
A1A8R H071 H28 H 0 0 N N N N N N 166.859 162.680 147.502 4.832   -4.619  -0.499 H071 A1A8R 75  
A1A8R H072 H29 H 0 0 N N N N N N 166.023 164.269 147.549 6.469   -4.517  0.192  H072 A1A8R 76  
A1A8R H081 H30 H 0 0 N N N N N N 163.966 162.520 148.130 5.804   -6.080  1.998  H081 A1A8R 77  
A1A8R H082 H31 H 0 0 N N N N N N 164.973 161.551 147.001 4.167   -6.183  1.307  H082 A1A8R 78  
A1A8R H092 H32 H 0 0 N N N N N N 164.300 164.360 146.170 6.751   -6.981  -0.109 H092 A1A8R 79  
A1A8R H091 H33 H 0 0 N N N N N N 162.952 163.173 146.206 5.114   -7.084  -0.800 H091 A1A8R 80  
A1A8R H111 H34 H 0 0 N N N N N N 162.850 164.076 143.882 5.395   -9.548  -1.102 H111 A1A8R 81  
A1A8R H112 H35 H 0 0 N N N N N N 163.018 162.491 143.054 7.032   -9.446  -0.410 H112 A1A8R 82  
A1A8R H121 H36 H 0 0 N N N N N N 165.006 163.298 141.854 4.730   -11.111 0.704  H121 A1A8R 83  
A1A8R H122 H37 H 0 0 N N N N N N 164.922 164.866 142.726 6.367   -11.009 1.396  H122 A1A8R 84  
A1A8R H142 H38 H 0 0 N N N N N N 164.966 164.530 139.546 6.648   -13.473 1.095  H142 A1A8R 85  
A1A8R H141 H39 H 0 0 N N N N N N 164.802 166.157 140.289 5.011   -13.575 0.403  H141 A1A8R 86  
A1A8R H162 H40 H 0 0 N N N N N N 163.479 166.260 136.569 6.930   -15.937 0.794  H162 A1A8R 87  
A1A8R H163 H41 H 0 0 N N N N N N 164.969 166.675 137.483 5.293   -16.040 0.102  H163 A1A8R 88  
A1A8R H161 H42 H 0 0 N N N N N N 164.619 164.963 137.063 6.685   -16.672 -0.809 H161 A1A8R 89  
A1A8R H181 H43 H 0 0 N N N N N N 170.247 160.427 154.906 3.148   1.751   -1.579 H181 A1A8R 90  
A1A8R H232 H44 H 0 0 N N N N N N 170.637 163.427 152.829 -3.214  0.989   -0.266 H232 A1A8R 91  
A1A8R H231 H45 H 0 0 N N N N N N 172.375 163.459 153.281 -3.439  2.678   -0.781 H231 A1A8R 92  
A1A8R H251 H46 H 0 0 N N N N N N 169.820 164.731 150.939 -5.607  0.508   -0.799 H251 A1A8R 93  
A1A8R H252 H47 H 0 0 N N N N N N 170.728 163.439 150.082 -5.832  2.197   -1.314 H252 A1A8R 94  
A1A8R H272 H48 H 0 0 N N N N N N 171.932 163.824 148.057 -8.000  0.027   -1.333 H272 A1A8R 95  
A1A8R H271 H49 H 0 0 N N N N N N 173.013 165.143 148.621 -8.225  1.716   -1.848 H271 A1A8R 96  
A1A8R H4   H50 H 0 1 N N N N N N 172.398 166.798 145.534 -10.321 -1.142  -3.823 H4   A1A8R 97  
A1A8R H302 H52 H 0 0 N N N N N N 170.016 167.093 144.479 -9.487  -2.307  -1.604 H302 A1A8R 98  
A1A8R H301 H53 H 0 0 N N N N N N 170.451 165.446 143.908 -9.291  -0.670  -0.931 H301 A1A8R 99  
A1A8R H311 H54 H 0 0 N N N N N N 172.979 166.791 143.793 -11.717 -0.257  -1.231 H311 A1A8R 100 
A1A8R H312 H55 H 0 0 N N N N N N 171.856 168.118 143.343 -11.913 -1.893  -1.904 H312 A1A8R 101 
A1A8R H322 H56 H 0 0 N N N N N N 172.460 165.539 141.849 -11.095 -2.866  0.225  H322 A1A8R 102 
A1A8R H321 H57 H 0 0 N N N N N N 172.698 167.237 141.312 -10.899 -1.230  0.898  H321 A1A8R 103 
A1A8R H332 H58 H 0 0 N N N N N N 169.953 165.941 141.733 -13.325 -0.816  0.598  H332 A1A8R 104 
A1A8R H331 H59 H 0 0 N N N N N N 170.818 165.972 140.159 -13.521 -2.452  -0.075 H331 A1A8R 105 
A1A8R H342 H60 H 0 0 N N N N N N 170.726 168.673 140.918 -12.703 -3.425  2.053  H342 A1A8R 106 
A1A8R H341 H61 H 0 0 N N N N N N 169.141 168.026 141.463 -12.507 -1.789  2.726  H341 A1A8R 107 
A1A8R H351 H62 H 0 0 N N N N N N 170.214 168.467 138.685 -14.933 -1.375  2.426  H351 A1A8R 108 
A1A8R H352 H63 H 0 0 N N N N N N 168.589 168.807 139.371 -15.129 -3.012  1.753  H352 A1A8R 109 
A1A8R H362 H64 H 0 0 N N N N N N 168.580 166.065 139.375 -14.311 -3.985  3.882  H362 A1A8R 110 
A1A8R H361 H65 H 0 0 N N N N N N 169.630 166.395 137.956 -14.115 -2.349  4.555  H361 A1A8R 111 
A1A8R H371 H66 H 0 0 N N N N N N 167.278 166.070 137.277 -16.541 -1.935  4.255  H371 A1A8R 112 
A1A8R H373 H67 H 0 0 N N N N N N 166.770 167.417 138.350 -16.737 -3.571  3.582  H373 A1A8R 113 
A1A8R H372 H68 H 0 0 N N N N N N 167.820 167.747 136.931 -16.259 -3.360  5.283  H372 A1A8R 114 
A1A8R H391 H69 H 0 0 N N N N N N 170.474 160.430 157.246 4.266   3.890   -2.036 H391 A1A8R 115 
A1A8R H392 H70 H 0 0 N N N N N N 168.940 161.327 157.507 2.523   4.044   -2.362 H392 A1A8R 116 
A1A8R H441 H71 H 0 0 N N N N N N 168.338 158.331 161.761 2.909   9.329   -0.373 H441 A1A8R 117 
A1A8R H442 H72 H 0 0 N N N N N N 168.568 157.333 160.286 4.640   9.008   -0.110 H442 A1A8R 118 
A1A8R H451 H73 H 0 0 N N N N N N 170.938 158.541 160.171 3.580   10.472  1.664  H451 A1A8R 119 
A1A8R H452 H74 H 0 0 N N N N N N 170.636 158.893 161.906 2.568   9.082   2.125  H452 A1A8R 120 
A1A8R H472 H75 H 0 0 N N N N N N 169.910 156.765 163.336 3.519   8.985   4.297  H472 A1A8R 121 
A1A8R H473 H76 H 0 0 N N N N N N 169.033 155.980 161.980 5.286   8.937   4.503  H473 A1A8R 122 
A1A8R H471 H77 H 0 0 N N N N N N 170.434 155.153 162.741 4.499   10.419  3.909  H471 A1A8R 123 
A1A8R H481 H78 H 0 0 N N N N N N 172.126 157.710 163.003 4.884   7.029   1.508  H481 A1A8R 124 
A1A8R H482 H79 H 0 0 N N N N N N 172.699 156.089 162.483 5.266   6.995   3.246  H482 A1A8R 125 
A1A8R H483 H80 H 0 0 N N N N N N 172.971 157.518 161.430 3.570   7.045   2.708  H483 A1A8R 126 
A1A8R H491 H81 H 0 0 N N N N N N 171.449 154.902 160.568 5.931   10.409  1.985  H491 A1A8R 127 
A1A8R H493 H82 H 0 0 N N N N N N 170.077 155.760 159.787 6.718   8.927   2.578  H493 A1A8R 128 
A1A8R H492 H83 H 0 0 N N N N N N 171.760 156.329 159.522 6.014   8.967   0.944  H492 A1A8R 129 
A1A8R H191 H84 H 0 0 N N N N N N 168.635 162.812 154.831 1.495   2.811   0.582  H191 A1A8R 130 
A1A8R H171 H85 H 0 0 N N N N N N 168.407 158.574 155.484 5.593   1.809   -0.852 H171 A1A8R 131 
A1A8R H5   H86 H 0 1 N N N N N N 166.175 157.694 158.528 1.339   6.899   -1.662 H5   A1A8R 132 
# 
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 
A1A8R C16 C15  SING N N 1   
A1A8R C37 C36  SING N N 2   
A1A8R C36 C35  SING N N 3   
A1A8R C15 C14  SING N N 4   
A1A8R C35 C34  SING N N 5   
A1A8R C14 C13  SING N N 6   
A1A8R C34 C33  SING N N 7   
A1A8R C33 C32  SING N N 8   
A1A8R C13 C12  SING N N 9   
A1A8R C32 C31  SING N N 10  
A1A8R C12 C11  SING N N 11  
A1A8R C31 C30  SING N N 12  
A1A8R C11 C10  SING N N 13  
A1A8R C30 C29  SING N N 14  
A1A8R C10 C09  SING N N 15  
A1A8R C29 C28  DOUB N Z 16  
A1A8R C09 C08  SING N N 17  
A1A8R C28 C27  SING N N 18  
A1A8R C08 C07  SING N N 19  
A1A8R C07 C06  SING N N 20  
A1A8R C27 C26  SING N N 21  
A1A8R C26 C25  SING N N 22  
A1A8R C06 C05  SING N N 23  
A1A8R C05 C04  SING N N 24  
A1A8R C04 C03  SING N N 25  
A1A8R C25 C24  SING N N 26  
A1A8R C24 C23  SING N N 27  
A1A8R C03 C02  DOUB N E 28  
A1A8R C23 C22  SING N N 29  
A1A8R C02 C01  SING N N 30  
A1A8R C22 C21  SING N N 31  
A1A8R O17 C01  SING N N 32  
A1A8R C01 C18  SING N N 33  
A1A8R N19 C18  SING N N 34  
A1A8R N19 C20  SING N N 35  
A1A8R C21 C20  SING N N 36  
A1A8R C18 C39  SING N N 37  
A1A8R C20 O38  DOUB N N 38  
A1A8R C39 O40  SING N N 39  
A1A8R O40 P41  SING N N 40  
A1A8R O50 P41  DOUB N N 41  
A1A8R P41 O42  SING N N 42  
A1A8R P41 O43  SING N N 43  
A1A8R O43 C44  SING N N 44  
A1A8R C49 N46  SING N N 45  
A1A8R C44 C45  SING N N 46  
A1A8R C45 N46  SING N N 47  
A1A8R N46 C48  SING N N 48  
A1A8R N46 C47  SING N N 49  
A1A8R C10 H101 SING N N 50  
A1A8R C10 H102 SING N N 51  
A1A8R C13 H131 SING N N 52  
A1A8R C13 H132 SING N N 53  
A1A8R C15 H152 SING N N 54  
A1A8R C15 H151 SING N N 55  
A1A8R C21 H212 SING N N 56  
A1A8R C21 H211 SING N N 57  
A1A8R C22 H221 SING N N 58  
A1A8R C22 H222 SING N N 59  
A1A8R C24 H241 SING N N 60  
A1A8R C24 H242 SING N N 61  
A1A8R C26 H261 SING N N 62  
A1A8R C26 H262 SING N N 63  
A1A8R C28 H281 SING N N 64  
A1A8R C01 H011 SING N N 65  
A1A8R C02 H2   SING N N 66  
A1A8R C03 H3   SING N N 67  
A1A8R C04 H041 SING N N 68  
A1A8R C04 H042 SING N N 69  
A1A8R C05 H052 SING N N 70  
A1A8R C05 H051 SING N N 71  
A1A8R C06 H062 SING N N 72  
A1A8R C06 H061 SING N N 73  
A1A8R C07 H071 SING N N 74  
A1A8R C07 H072 SING N N 75  
A1A8R C08 H081 SING N N 76  
A1A8R C08 H082 SING N N 77  
A1A8R C09 H092 SING N N 78  
A1A8R C09 H091 SING N N 79  
A1A8R C11 H111 SING N N 80  
A1A8R C11 H112 SING N N 81  
A1A8R C12 H121 SING N N 82  
A1A8R C12 H122 SING N N 83  
A1A8R C14 H142 SING N N 84  
A1A8R C14 H141 SING N N 85  
A1A8R C16 H162 SING N N 86  
A1A8R C16 H163 SING N N 87  
A1A8R C16 H161 SING N N 88  
A1A8R C18 H181 SING N N 89  
A1A8R C23 H232 SING N N 90  
A1A8R C23 H231 SING N N 91  
A1A8R C25 H251 SING N N 92  
A1A8R C25 H252 SING N N 93  
A1A8R C27 H272 SING N N 94  
A1A8R C27 H271 SING N N 95  
A1A8R C29 H4   SING N N 96  
A1A8R C30 H302 SING N N 97  
A1A8R C30 H301 SING N N 98  
A1A8R C31 H311 SING N N 99  
A1A8R C31 H312 SING N N 100 
A1A8R C32 H322 SING N N 101 
A1A8R C32 H321 SING N N 102 
A1A8R C33 H332 SING N N 103 
A1A8R C33 H331 SING N N 104 
A1A8R C34 H342 SING N N 105 
A1A8R C34 H341 SING N N 106 
A1A8R C35 H351 SING N N 107 
A1A8R C35 H352 SING N N 108 
A1A8R C36 H362 SING N N 109 
A1A8R C36 H361 SING N N 110 
A1A8R C37 H371 SING N N 111 
A1A8R C37 H373 SING N N 112 
A1A8R C37 H372 SING N N 113 
A1A8R C39 H391 SING N N 114 
A1A8R C39 H392 SING N N 115 
A1A8R C44 H441 SING N N 116 
A1A8R C44 H442 SING N N 117 
A1A8R C45 H451 SING N N 118 
A1A8R C45 H452 SING N N 119 
A1A8R C47 H472 SING N N 120 
A1A8R C47 H473 SING N N 121 
A1A8R C47 H471 SING N N 122 
A1A8R C48 H481 SING N N 123 
A1A8R C48 H482 SING N N 124 
A1A8R C48 H483 SING N N 125 
A1A8R C49 H491 SING N N 126 
A1A8R C49 H493 SING N N 127 
A1A8R C49 H492 SING N N 128 
A1A8R N19 H191 SING N N 129 
A1A8R O17 H171 SING N N 130 
A1A8R O42 H5   SING N N 131 
# 
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 
A1A8R SMILES           ACDLabs              14.52 "C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)\C=C\CCCCCCCCCCCCC"                                                                                                                                                                                              
A1A8R InChI            InChI                1.06  "InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40+/m0/s1" 
A1A8R InChIKey         InChI                1.06  NBEADXWAAWCCDG-QDDWGVBQSA-O                                                                                                                                                                                                                                                
A1A8R SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC"                                                                                                                                                                                   
A1A8R SMILES           CACTVS               3.385 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                          
A1A8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O"                                                                                                                                                                                      
A1A8R SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)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 
A1A8R "SYSTEMATIC NAME" ACDLabs              14.52 "(4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium" 
A1A8R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "trimethyl-[2-[[(~{E},2~{S},3~{R})-2-[[(~{Z})-octadec-9-enoyl]amino]-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A8R "Create component" 2024-09-20 RCSB 
A1A8R "Modify atom id"   2024-09-24 RCSB 
A1A8R "Initial release"  2025-09-24 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1A8R "N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine" PUBCHEM ? 
2 A1A8R N-Oleoylsphingomyelin                                 PUBCHEM ? 
# 
