data_A1H8M
# 
_chem_comp.id                                    A1H8M 
_chem_comp.name                                  "Sphingomyelin C18" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H84 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "trimethyl-[2-[[(E,2S,3R)-2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-04-17 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        732.089 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8M 
_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        9EYQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H8M C23 C23 C 0 1 N N N N N N 113.264 160.525 141.801 1.581  -1.364  -0.522 C23 A1H8M 1   
A1H8M C22 C22 C 0 1 N N N N N N 113.871 159.942 143.110 0.430  -1.953  0.296  C22 A1H8M 2   
A1H8M C21 C21 C 0 1 N N N N N N 113.931 160.990 144.255 -0.813 -2.012  -0.555 C21 A1H8M 3   
A1H8M C7  C7  C 0 1 N N S N N N 115.016 161.923 146.329 -3.167 -2.555  -0.868 C7  A1H8M 4   
A1H8M C5  C5  C 0 1 N N N N N N 110.431 166.265 147.103 -6.247 -9.601  0.821  C5  A1H8M 5   
A1H8M C01 C01 C 0 1 N N R N N N 115.786 163.134 145.824 -4.404 -2.531  0.032  C01 A1H8M 6   
A1H8M C02 C02 C 0 1 N N N N N N 116.627 162.749 144.584 -4.466 -1.215  0.764  C02 A1H8M 7   
A1H8M C03 C03 C 0 1 N N N N N N 117.489 162.999 143.559 -5.541 -0.470  0.682  C03 A1H8M 8   
A1H8M C04 C04 C 0 1 N N N N N N 118.333 162.590 142.304 -5.604 0.846   1.414  C04 A1H8M 9   
A1H8M C05 C05 C 0 1 N N N N N N 119.463 163.646 142.056 -5.937 1.964   0.424  C05 A1H8M 10  
A1H8M C6  C6  C 0 1 N N N N N N 115.700 161.351 147.588 -3.161 -3.845  -1.691 C6  A1H8M 11  
A1H8M C1  C1  C 0 1 N N N N N N 112.733 164.474 149.467 -3.669 -8.897  -0.247 C1  A1H8M 12  
A1H8M C2  C2  C 0 1 N N N N N N 111.563 164.629 148.461 -3.869 -9.538  1.128  C2  A1H8M 13  
A1H8M C3  C3  C 0 1 N N N N N N 112.661 165.575 146.534 -5.208 -7.647  1.747  C3  A1H8M 14  
A1H8M C4  C4  C 0 1 N N N N N N 112.278 166.943 148.472 -5.321 -9.669  3.033  C4  A1H8M 15  
A1H8M N21 N1  N 0 1 N N N N N N 114.990 160.920 145.275 -1.959 -2.498  -0.041 N21 A1H8M 16  
A1H8M N2  N2  N 1 1 N N N N N N 111.737 165.853 147.643 -5.161 -9.114  1.682  N2  A1H8M 17  
A1H8M O01 O01 O 0 1 N N N N N N 114.880 164.120 145.459 -5.578 -2.688  -0.767 O01 A1H8M 18  
A1H8M O21 O21 O 0 1 N N N N N N 113.123 161.852 144.313 -0.781 -1.621  -1.703 O21 A1H8M 19  
A1H8M O2  O2  O 0 1 N N N N N N 116.024 162.429 148.452 -3.246 -4.970  -0.814 O2  A1H8M 20  
A1H8M O1  O1  O 0 1 N N N N N N 114.144 161.865 150.197 -4.359 -6.662  -2.320 O1  A1H8M 21  
A1H8M O3  O3  O 0 1 N N N N N N 113.883 164.033 148.775 -3.499 -7.486  -0.095 O3  A1H8M 22  
A1H8M O4  O4  O 0 1 N N N N N N 115.639 163.741 150.656 -1.857 -6.834  -2.041 O4  A1H8M 23  
A1H8M P   P1  P 0 1 N N N N N N 114.918 162.996 149.560 -3.264 -6.492  -1.339 P   A1H8M 24  
A1H8M H6  H6  H 0 1 N N N N N N 113.991 162.228 146.587 -3.189 -1.697  -1.539 H6  A1H8M 25  
A1H8M H7  H7  H 0 1 N N N N N N 109.740 166.473 147.933 -6.129 -9.189  -0.181 H7  A1H8M 26  
A1H8M H8  H8  H 0 1 N N N N N N 110.556 167.172 146.494 -6.212 -10.689 0.773  H8  A1H8M 27  
A1H8M H9  H9  H 0 1 N N N N N N 110.021 165.458 146.478 -7.206 -9.286  1.233  H9  A1H8M 28  
A1H8M H18 H18 H 0 1 N N N N N N 115.016 160.658 148.100 -4.014 -3.848  -2.369 H18 A1H8M 29  
A1H8M H19 H19 H 0 1 N N N N N N 116.618 160.816 147.301 -2.238 -3.904  -2.268 H19 A1H8M 30  
A1H8M H20 H20 H 0 1 N N N N N N 112.939 165.443 149.944 -2.782 -9.321  -0.720 H20 A1H8M 31  
A1H8M H21 H21 H 0 1 N N N N N N 112.461 163.737 150.237 -4.541 -9.093  -0.870 H21 A1H8M 32  
A1H8M H22 H22 H 0 1 N N N N N N 110.616 164.697 149.016 -3.855 -10.623 1.028  H22 A1H8M 33  
A1H8M H23 H23 H 0 1 N N N N N N 111.538 163.752 147.798 -3.066 -9.224  1.795  H23 A1H8M 34  
A1H8M H24 H24 H 0 1 N N N N N N 113.637 165.267 146.938 -6.087 -7.336  2.312  H24 A1H8M 35  
A1H8M H25 H25 H 0 1 N N N N N N 112.251 164.768 145.909 -4.310 -7.276  2.240  H25 A1H8M 36  
A1H8M H26 H26 H 0 1 N N N N N N 112.786 166.482 145.925 -5.264 -7.240  0.738  H26 A1H8M 37  
A1H8M H27 H27 H 0 1 N N N N N N 111.587 167.151 149.302 -5.286 -10.757 2.985  H27 A1H8M 38  
A1H8M H28 H28 H 0 1 N N N N N N 113.257 166.645 148.876 -4.515 -9.307  3.672  H28 A1H8M 39  
A1H8M H29 H29 H 0 1 N N N N N N 112.395 167.848 147.857 -6.280 -9.354  3.444  H29 A1H8M 40  
A1H8M H30 H30 H 0 1 N N N N N N 115.679 160.196 145.244 -1.985 -2.810  0.877  H30 A1H8M 41  
A1H8M H01 H01 H 0 1 N N N N N N 114.357 164.365 146.213 -5.656 -2.043  -1.482 H01 A1H8M 42  
A1H8M HO4 H32 H 0 1 N N N N N N 115.447 163.336 151.494 -1.092 -6.744  -1.455 HO4 A1H8M 43  
A1H8M C06 C06 C 0 1 N N N N N N ?       ?       ?       -6.000 3.300   1.167  C06 A1H8M 44  
A1H8M C07 C07 C 0 1 N N N N N N ?       ?       ?       -6.334 4.418   0.178  C07 A1H8M 45  
A1H8M C08 C08 C 0 1 N N N N N N ?       ?       ?       -6.397 5.754   0.921  C08 A1H8M 46  
A1H8M C09 C09 C 0 1 N N N N N N ?       ?       ?       -6.731 6.873   -0.069 C09 A1H8M 47  
A1H8M C10 C10 C 0 1 N N N N N N ?       ?       ?       -6.794 8.209   0.674  C10 A1H8M 48  
A1H8M C11 C11 C 0 1 N N N N N N ?       ?       ?       -7.127 9.327   -0.315 C11 A1H8M 49  
A1H8M C12 C12 C 0 1 N N N N N N ?       ?       ?       -7.191 10.663  0.428  C12 A1H8M 50  
A1H8M C13 C13 C 0 1 N N N N N N ?       ?       ?       -7.524 11.782  -0.562 C13 A1H8M 51  
A1H8M C14 C14 C 0 1 N N N N N N ?       ?       ?       -7.588 13.118  0.181  C14 A1H8M 52  
A1H8M C15 C15 C 0 1 N N N N N N ?       ?       ?       -7.921 14.236  -0.808 C15 A1H8M 53  
A1H8M C16 C16 C 0 1 N N N N N N ?       ?       ?       -7.985 15.572  -0.065 C16 A1H8M 54  
A1H8M C24 C24 C 0 1 N N N N N N ?       ?       ?       2.842  -1.304  0.341  C24 A1H8M 55  
A1H8M C25 C25 C 0 1 N N N N N N ?       ?       ?       3.993  -0.715  -0.477 C25 A1H8M 56  
A1H8M C26 C26 C 0 1 N N N N N N ?       ?       ?       5.254  -0.655  0.387  C26 A1H8M 57  
A1H8M C27 C27 C 0 1 N N N N N N ?       ?       ?       6.406  -0.067  -0.431 C27 A1H8M 58  
A1H8M C28 C28 C 0 1 N N N N N N ?       ?       ?       7.667  -0.007  0.433  C28 A1H8M 59  
A1H8M C29 C29 C 0 1 N N N N N N ?       ?       ?       8.818  0.582   -0.385 C29 A1H8M 60  
A1H8M C30 C30 C 0 1 N N N N N N ?       ?       ?       10.079 0.641   0.479  C30 A1H8M 61  
A1H8M C31 C31 C 0 1 N N N N N N ?       ?       ?       11.230 1.230   -0.339 C31 A1H8M 62  
A1H8M C32 C32 C 0 1 N N N N N N ?       ?       ?       12.492 1.290   0.525  C32 A1H8M 63  
A1H8M C33 C33 C 0 1 N N N N N N ?       ?       ?       13.643 1.879   -0.294 C33 A1H8M 64  
A1H8M C34 C34 C 0 1 N N N N N N ?       ?       ?       14.904 1.939   0.571  C34 A1H8M 65  
A1H8M C35 C35 C 0 1 N N N N N N ?       ?       ?       16.055 2.527   -0.248 C35 A1H8M 66  
A1H8M C36 C36 C 0 1 N N N N N N ?       ?       ?       17.316 2.587   0.616  C36 A1H8M 67  
A1H8M C37 C37 C 0 1 N N N N N N ?       ?       ?       18.468 3.176   -0.202 C37 A1H8M 68  
A1H8M C38 C38 C 0 1 N N N N N N ?       ?       ?       19.729 3.236   0.662  C38 A1H8M 69  
A1H8M H1  H1  H 0 1 N N N N N N 112.539 161.304 142.080 1.766  -1.993  -1.393 H1  A1H8M 70  
A1H8M H2  H2  H 0 1 N N N N N N 114.081 160.976 141.219 1.317  -0.359  -0.850 H2  A1H8M 71  
A1H8M H3  H3  H 0 1 N N N N N N 113.252 159.095 143.439 0.694  -2.958  0.623  H3  A1H8M 72  
A1H8M H4  H4  H 0 1 N N N N N N 114.892 159.590 142.900 0.244  -1.324  1.166  H4  A1H8M 73  
A1H8M H5  H5  H 0 1 N N N N N N 116.462 163.489 146.616 -4.344 -3.346  0.754  H5  A1H8M 74  
A1H8M H10 H10 H 0 1 N N N N N N 116.410 161.698 144.464 -3.625 -0.886  1.357  H10 A1H8M 75  
A1H8M H11 H11 H 0 1 N N N N N N 117.711 164.050 143.674 -6.382 -0.799  0.089  H11 A1H8M 76  
A1H8M H12 H12 H 0 1 N N N N N N 117.677 162.544 141.422 -6.376 0.798   2.181  H12 A1H8M 77  
A1H8M H13 H13 H 0 1 N N N N N N 118.787 161.603 142.475 -4.639 1.048   1.880  H13 A1H8M 78  
A1H8M H14 H14 H 0 1 N N N N N N 119.256 164.725 142.008 -5.165 2.012   -0.344 H14 A1H8M 79  
A1H8M H15 H15 H 0 1 N N N N N N 120.499 163.486 142.391 -6.901 1.761   -0.042 H15 A1H8M 80  
A1H8M H16 H16 H 0 1 N N N N N N ?       ?       ?       -6.773 3.252   1.935  H16 A1H8M 81  
A1H8M H17 H17 H 0 1 N N N N N N ?       ?       ?       -5.036 3.503   1.633  H17 A1H8M 82  
A1H8M H33 H33 H 0 1 N N N N N N ?       ?       ?       -5.562 4.466   -0.590 H33 A1H8M 83  
A1H8M H34 H34 H 0 1 N N N N N N ?       ?       ?       -7.298 4.216   -0.289 H34 A1H8M 84  
A1H8M H35 H35 H 0 1 N N N N N N ?       ?       ?       -7.169 5.707   1.689  H35 A1H8M 85  
A1H8M H36 H36 H 0 1 N N N N N N ?       ?       ?       -5.433 5.957   1.387  H36 A1H8M 86  
A1H8M H37 H37 H 0 1 N N N N N N ?       ?       ?       -5.958 6.921   -0.837 H37 A1H8M 87  
A1H8M H38 H38 H 0 1 N N N N N N ?       ?       ?       -7.695 6.670   -0.535 H38 A1H8M 88  
A1H8M H39 H39 H 0 1 N N N N N N ?       ?       ?       -7.566 8.161   1.442  H39 A1H8M 89  
A1H8M H40 H40 H 0 1 N N N N N N ?       ?       ?       -5.830 8.412   1.140  H40 A1H8M 90  
A1H8M H41 H41 H 0 1 N N N N N N ?       ?       ?       -6.355 9.375   -1.083 H41 A1H8M 91  
A1H8M H42 H42 H 0 1 N N N N N N ?       ?       ?       -8.092 9.125   -0.781 H42 A1H8M 92  
A1H8M H43 H43 H 0 1 N N N N N N ?       ?       ?       -7.963 10.616  1.196  H43 A1H8M 93  
A1H8M H44 H44 H 0 1 N N N N N N ?       ?       ?       -6.227 10.866  0.894  H44 A1H8M 94  
A1H8M H45 H45 H 0 1 N N N N N N ?       ?       ?       -6.752 11.829  -1.330 H45 A1H8M 95  
A1H8M H46 H46 H 0 1 N N N N N N ?       ?       ?       -8.488 11.579  -1.028 H46 A1H8M 96  
A1H8M H47 H47 H 0 1 N N N N N N ?       ?       ?       -8.360 13.070  0.949  H47 A1H8M 97  
A1H8M H48 H48 H 0 1 N N N N N N ?       ?       ?       -6.624 13.320  0.647  H48 A1H8M 98  
A1H8M H49 H49 H 0 1 N N N N N N ?       ?       ?       -7.149 14.284  -1.576 H49 A1H8M 99  
A1H8M H50 H50 H 0 1 N N N N N N ?       ?       ?       -8.885 14.033  -1.275 H50 A1H8M 100 
A1H8M H51 H51 H 0 1 N N N N N N ?       ?       ?       -8.222 16.369  -0.770 H51 A1H8M 101 
A1H8M H52 H52 H 0 1 N N N N N N ?       ?       ?       -8.757 15.524  0.703  H52 A1H8M 102 
A1H8M H53 H53 H 0 1 N N N N N N ?       ?       ?       -7.021 15.775  0.401  H53 A1H8M 103 
A1H8M H54 H54 H 0 1 N N N N N N ?       ?       ?       2.657  -0.675  1.212  H54 A1H8M 104 
A1H8M H55 H55 H 0 1 N N N N N N ?       ?       ?       3.106  -2.309  0.669  H55 A1H8M 105 
A1H8M H56 H56 H 0 1 N N N N N N ?       ?       ?       4.179  -1.344  -1.347 H56 A1H8M 106 
A1H8M H57 H57 H 0 1 N N N N N N ?       ?       ?       3.729  0.290   -0.804 H57 A1H8M 107 
A1H8M H58 H58 H 0 1 N N N N N N ?       ?       ?       5.069  -0.027  1.258  H58 A1H8M 108 
A1H8M H59 H59 H 0 1 N N N N N N ?       ?       ?       5.519  -1.661  0.715  H59 A1H8M 109 
A1H8M H60 H60 H 0 1 N N N N N N ?       ?       ?       6.591  -0.696  -1.302 H60 A1H8M 110 
A1H8M H61 H61 H 0 1 N N N N N N ?       ?       ?       6.141  0.939   -0.758 H61 A1H8M 111 
A1H8M H62 H62 H 0 1 N N N N N N ?       ?       ?       7.481  0.622   1.304  H62 A1H8M 112 
A1H8M H63 H63 H 0 1 N N N N N N ?       ?       ?       7.931  -1.013  0.761  H63 A1H8M 113 
A1H8M H64 H64 H 0 1 N N N N N N ?       ?       ?       9.004  -0.047  -1.256 H64 A1H8M 114 
A1H8M H65 H65 H 0 1 N N N N N N ?       ?       ?       8.554  1.587   -0.713 H65 A1H8M 115 
A1H8M H66 H66 H 0 1 N N N N N N ?       ?       ?       9.894  1.270   1.350  H66 A1H8M 116 
A1H8M H67 H67 H 0 1 N N N N N N ?       ?       ?       10.343 -0.364  0.807  H67 A1H8M 117 
A1H8M H68 H68 H 0 1 N N N N N N ?       ?       ?       11.416 0.601   -1.210 H68 A1H8M 118 
A1H8M H69 H69 H 0 1 N N N N N N ?       ?       ?       10.966 2.236   -0.667 H69 A1H8M 119 
A1H8M H70 H70 H 0 1 N N N N N N ?       ?       ?       12.306 1.919   1.395  H70 A1H8M 120 
A1H8M H71 H71 H 0 1 N N N N N N ?       ?       ?       12.756 0.285   0.852  H71 A1H8M 121 
A1H8M H72 H72 H 0 1 N N N N N N ?       ?       ?       13.828 1.250   -1.164 H72 A1H8M 122 
A1H8M H73 H73 H 0 1 N N N N N N ?       ?       ?       13.379 2.884   -0.621 H73 A1H8M 123 
A1H8M H74 H74 H 0 1 N N N N N N ?       ?       ?       14.719 2.567   1.441  H74 A1H8M 124 
A1H8M H75 H75 H 0 1 N N N N N N ?       ?       ?       15.168 0.933   0.898  H75 A1H8M 125 
A1H8M H76 H76 H 0 1 N N N N N N ?       ?       ?       16.241 1.898   -1.118 H76 A1H8M 126 
A1H8M H77 H77 H 0 1 N N N N N N ?       ?       ?       15.791 3.533   -0.575 H77 A1H8M 127 
A1H8M H78 H78 H 0 1 N N N N N N ?       ?       ?       17.131 3.216   1.487  H78 A1H8M 128 
A1H8M H79 H79 H 0 1 N N N N N N ?       ?       ?       17.581 1.582   0.944  H79 A1H8M 129 
A1H8M H80 H80 H 0 1 N N N N N N ?       ?       ?       18.653 2.547   -1.073 H80 A1H8M 130 
A1H8M H81 H81 H 0 1 N N N N N N ?       ?       ?       18.204 4.181   -0.530 H81 A1H8M 131 
A1H8M H82 H82 H 0 1 N N N N N N ?       ?       ?       19.543 3.864   1.533  H82 A1H8M 132 
A1H8M H83 H83 H 0 1 N N N N N N ?       ?       ?       19.993 2.230   0.990  H83 A1H8M 133 
A1H8M H84 H84 H 0 1 N N N N N N ?       ?       ?       20.549 3.655   0.079  H84 A1H8M 134 
# 
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 
A1H8M C23 C22 SING N N 1   
A1H8M C05 C04 SING N N 2   
A1H8M C04 C03 SING N N 3   
A1H8M C22 C21 SING N N 4   
A1H8M C03 C02 DOUB N E 5   
A1H8M C21 O21 DOUB N N 6   
A1H8M C21 N21 SING N N 7   
A1H8M C02 C01 SING N N 8   
A1H8M N21 C7  SING N N 9   
A1H8M O01 C01 SING N N 10  
A1H8M C01 C7  SING N N 11  
A1H8M C7  C6  SING N N 12  
A1H8M C3  N2  SING N N 13  
A1H8M C5  N2  SING N N 14  
A1H8M C6  O2  SING N N 15  
A1H8M N2  C2  SING N N 16  
A1H8M N2  C4  SING N N 17  
A1H8M O2  P   SING N N 18  
A1H8M C2  C1  SING N N 19  
A1H8M O3  C1  SING N N 20  
A1H8M O3  P   SING N N 21  
A1H8M P   O1  DOUB N N 22  
A1H8M P   O4  SING N N 23  
A1H8M C7  H6  SING N N 24  
A1H8M C5  H7  SING N N 25  
A1H8M C5  H8  SING N N 26  
A1H8M C5  H9  SING N N 27  
A1H8M C6  H18 SING N N 28  
A1H8M C6  H19 SING N N 29  
A1H8M C1  H20 SING N N 30  
A1H8M C1  H21 SING N N 31  
A1H8M C2  H22 SING N N 32  
A1H8M C2  H23 SING N N 33  
A1H8M C3  H24 SING N N 34  
A1H8M C3  H25 SING N N 35  
A1H8M C3  H26 SING N N 36  
A1H8M C4  H27 SING N N 37  
A1H8M C4  H28 SING N N 38  
A1H8M C4  H29 SING N N 39  
A1H8M N21 H30 SING N N 40  
A1H8M O01 H01 SING N N 41  
A1H8M O4  HO4 SING N N 42  
A1H8M C05 C06 SING N N 43  
A1H8M C06 C07 SING N N 44  
A1H8M C07 C08 SING N N 45  
A1H8M C08 C09 SING N N 46  
A1H8M C09 C10 SING N N 47  
A1H8M C10 C11 SING N N 48  
A1H8M C11 C12 SING N N 49  
A1H8M C12 C13 SING N N 50  
A1H8M C13 C14 SING N N 51  
A1H8M C14 C15 SING N N 52  
A1H8M C15 C16 SING N N 53  
A1H8M C23 C24 SING N N 54  
A1H8M C24 C25 SING N N 55  
A1H8M C25 C26 SING N N 56  
A1H8M C26 C27 SING N N 57  
A1H8M C27 C28 SING N N 58  
A1H8M C28 C29 SING N N 59  
A1H8M C29 C30 SING N N 60  
A1H8M C30 C31 SING N N 61  
A1H8M C31 C32 SING N N 62  
A1H8M C32 C33 SING N N 63  
A1H8M C33 C34 SING N N 64  
A1H8M C34 C35 SING N N 65  
A1H8M C35 C36 SING N N 66  
A1H8M C36 C37 SING N N 67  
A1H8M C37 C38 SING N N 68  
A1H8M C23 H1  SING N N 69  
A1H8M C23 H2  SING N N 70  
A1H8M C22 H3  SING N N 71  
A1H8M C22 H4  SING N N 72  
A1H8M C01 H5  SING N N 73  
A1H8M C02 H10 SING N N 74  
A1H8M C03 H11 SING N N 75  
A1H8M C04 H12 SING N N 76  
A1H8M C04 H13 SING N N 77  
A1H8M C05 H14 SING N N 78  
A1H8M C05 H15 SING N N 79  
A1H8M C06 H16 SING N N 80  
A1H8M C06 H17 SING N N 81  
A1H8M C07 H33 SING N N 82  
A1H8M C07 H34 SING N N 83  
A1H8M C08 H35 SING N N 84  
A1H8M C08 H36 SING N N 85  
A1H8M C09 H37 SING N N 86  
A1H8M C09 H38 SING N N 87  
A1H8M C10 H39 SING N N 88  
A1H8M C10 H40 SING N N 89  
A1H8M C11 H41 SING N N 90  
A1H8M C11 H42 SING N N 91  
A1H8M C12 H43 SING N N 92  
A1H8M C12 H44 SING N N 93  
A1H8M C13 H45 SING N N 94  
A1H8M C13 H46 SING N N 95  
A1H8M C14 H47 SING N N 96  
A1H8M C14 H48 SING N N 97  
A1H8M C15 H49 SING N N 98  
A1H8M C15 H50 SING N N 99  
A1H8M C16 H51 SING N N 100 
A1H8M C16 H52 SING N N 101 
A1H8M C16 H53 SING N N 102 
A1H8M C24 H54 SING N N 103 
A1H8M C24 H55 SING N N 104 
A1H8M C25 H56 SING N N 105 
A1H8M C25 H57 SING N N 106 
A1H8M C26 H58 SING N N 107 
A1H8M C26 H59 SING N N 108 
A1H8M C27 H60 SING N N 109 
A1H8M C27 H61 SING N N 110 
A1H8M C28 H62 SING N N 111 
A1H8M C28 H63 SING N N 112 
A1H8M C29 H64 SING N N 113 
A1H8M C29 H65 SING N N 114 
A1H8M C30 H66 SING N N 115 
A1H8M C30 H67 SING N N 116 
A1H8M C31 H68 SING N N 117 
A1H8M C31 H69 SING N N 118 
A1H8M C32 H70 SING N N 119 
A1H8M C32 H71 SING N N 120 
A1H8M C33 H72 SING N N 121 
A1H8M C33 H73 SING N N 122 
A1H8M C34 H74 SING N N 123 
A1H8M C34 H75 SING N N 124 
A1H8M C35 H76 SING N N 125 
A1H8M C35 H77 SING N N 126 
A1H8M C36 H78 SING N N 127 
A1H8M C36 H79 SING N N 128 
A1H8M C37 H80 SING N N 129 
A1H8M C37 H81 SING N N 130 
A1H8M C38 H82 SING N N 131 
A1H8M C38 H83 SING N N 132 
A1H8M C38 H84 SING N N 133 
# 
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 
A1H8M InChI            InChI                1.06  "InChI=1S/C41H83N2O6P/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/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1" 
A1H8M InChIKey         InChI                1.06  LKQLRGMMMAHREN-YJFXYUILSA-O                                                                                                                                                                                                                             
A1H8M SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC"                                                                                                                                                                   
A1H8M SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC"                                                                                                                                                                        
A1H8M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O"                                                                                                                                                                    
A1H8M SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O"                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H8M 
_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        "trimethyl-[2-[[(~{E},2~{S},3~{R})-2-(octadecanoylamino)-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 
A1H8M "Create component" 2024-04-17 PDBE 
A1H8M "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H8M 
_pdbx_chem_comp_synonyms.name         "trimethyl-[2-[[(E,2S,3R)-2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
