data_A1L42
# 
_chem_comp.id                                    A1L42 
_chem_comp.name                                  "(1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H79 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] (~{E})-octadec-9-enoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-21 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        751.023 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L42 
_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        8XN1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L42 C48 C1  C 0 1 N N R N N N 126.166 103.073 103.170 -2.297  -2.901 -3.455 C48 A1L42 1   
A1L42 C47 C2  C 0 1 N N N N N N 124.999 103.848 103.776 -1.281  -3.964 -3.033 C47 A1L42 2   
A1L42 C41 C3  C 0 1 N N N N N N 121.796 106.829 101.856 1.962   -4.221 1.124  C41 A1L42 3   
A1L42 C40 C4  C 0 1 N N N N N N 108.535 115.624 120.062 -20.799 5.599  -1.180 C40 A1L42 4   
A1L42 C39 C5  C 0 1 N N N N N N 109.535 116.082 119.000 -19.800 5.042  -0.164 C39 A1L42 5   
A1L42 C38 C6  C 0 1 N N N N N N 110.012 114.926 118.118 -18.483 4.714  -0.870 C38 A1L42 6   
A1L42 C37 C7  C 0 1 N N N N N N 110.559 115.411 116.773 -17.484 4.157  0.147  C37 A1L42 7   
A1L42 C36 C8  C 0 1 N N N N N N 111.707 114.535 116.259 -16.167 3.830  -0.559 C36 A1L42 8   
A1L42 C35 C9  C 0 1 N N N N N N 111.389 113.897 114.901 -15.168 3.273  0.457  C35 A1L42 9   
A1L42 C34 C10 C 0 1 N N N N N N 112.586 113.964 113.942 -13.851 2.945  -0.249 C34 A1L42 10  
A1L42 C33 C11 C 0 1 N N N N N N 113.059 112.573 113.497 -12.852 2.389  0.767  C33 A1L42 11  
A1L42 C32 C12 C 0 1 N N N N N N 114.119 112.651 112.386 -11.535 2.061  0.061  C32 A1L42 12  
A1L42 C31 C13 C 0 1 N N N N N N 115.042 111.703 112.286 -10.536 1.504  1.078  C31 A1L42 13  
A1L42 C11 C14 C 0 1 N N N N N N 116.904 113.971 105.283 9.394   1.213  0.488  C11 A1L42 14  
A1L42 C12 C15 C 0 1 N N N N N N 117.934 113.242 104.426 8.653   -0.028 0.989  C12 A1L42 15  
A1L42 C13 C16 C 0 1 N N N N N N 117.296 112.209 103.500 7.144   0.206  0.894  C13 A1L42 16  
A1L42 C14 C17 C 0 1 N N N N N N 118.258 111.746 102.409 6.403   -1.035 1.395  C14 A1L42 17  
A1L42 C15 C18 C 0 1 N N N N N N 118.423 110.229 102.380 4.894   -0.801 1.300  C15 A1L42 18  
A1L42 C16 C19 C 0 1 N N N N N N 119.748 109.804 101.748 4.164   -2.023 1.793  C16 A1L42 19  
A1L42 C19 C20 C 0 1 N N S N N N 121.117 108.038 102.499 2.186   -3.256 2.290  C19 A1L42 20  
A1L42 C20 C21 C 0 1 N N N N N N 120.511 107.709 103.865 0.839   -2.904 2.926  C20 A1L42 21  
A1L42 C22 C22 C 0 1 N N N N N N 120.827 108.532 106.040 -1.287  -2.025 2.304  C22 A1L42 22  
A1L42 C24 C23 C 0 1 N N N N N N 121.223 107.957 107.404 -2.271  -1.477 1.303  C24 A1L42 23  
A1L42 C25 C24 C 0 1 N N N N N N 120.945 108.956 108.532 -3.588  -1.149 2.009  C25 A1L42 24  
A1L42 C26 C25 C 0 1 N N N N N N 119.612 108.666 109.234 -4.587  -0.592 0.992  C26 A1L42 25  
A1L42 C27 C26 C 0 1 N N N N N N 119.286 109.703 110.316 -5.904  -0.265 1.698  C27 A1L42 26  
A1L42 C28 C27 C 0 1 N N N N N N 117.903 110.336 110.101 -6.903  0.292  0.682  C28 A1L42 27  
A1L42 C29 C28 C 0 1 N N N N N N 117.263 110.803 111.417 -8.220  0.620  1.388  C29 A1L42 28  
A1L42 C30 C29 C 0 1 N N N N N N 116.101 111.780 111.176 -9.219  1.177  0.371  C30 A1L42 29  
A1L42 C49 C30 C 0 1 N N N N N N 126.811 102.103 104.156 -2.954  -3.318 -4.773 C49 A1L42 30  
A1L42 O17 O1  O 0 1 N N N N N N 120.495 110.623 101.334 4.786   -2.984 2.180  O17 A1L42 31  
A1L42 O18 O2  O 0 1 N N N N N N 120.076 108.446 101.656 2.822   -2.046 1.802  O18 A1L42 32  
A1L42 O21 O3  O 0 1 N N N N N N 121.432 108.054 104.868 -0.056  -2.384 1.908  O21 A1L42 33  
A1L42 O23 O4  O 0 1 N N N N N N 120.001 109.378 105.975 -1.606  -2.142 3.463  O23 A1L42 34  
A1L42 O42 O5  O 0 1 N N N N N N 123.161 106.858 102.168 1.030   -3.648 0.204  O42 A1L42 35  
A1L42 O44 O6  O 0 1 N N N N N N 124.116 107.124 104.550 1.819   -4.549 -2.136 O44 A1L42 36  
A1L42 O45 O7  O 0 1 N N N N N N 122.561 105.266 104.111 0.025   -5.730 -0.810 O45 A1L42 37  
A1L42 O46 O8  O 0 1 N N N N N N 124.953 105.110 103.174 -0.585  -3.520 -1.866 O46 A1L42 38  
A1L42 O50 O9  O 0 1 N N N N N N 126.165 100.865 104.041 -3.817  -2.273 -5.227 O50 A1L42 39  
A1L42 O51 O10 O 0 1 N N N N N N 125.670 102.328 102.093 -3.299  -2.771 -2.444 O51 A1L42 40  
A1L42 P43 P1  P 0 1 N N N N N N 123.682 106.095 103.534 0.561   -4.391 -1.145 P43 A1L42 41  
A1L42 H1  H1  H 0 1 N N N N N N 126.927 103.789 102.827 -1.790  -1.946 -3.589 H1  A1L42 42  
A1L42 H2  H2  H 0 1 N N N N N N 124.058 103.311 103.588 -1.801  -4.896 -2.813 H2  A1L42 43  
A1L42 H3  H3  H 0 1 N N N N N N 125.148 103.958 104.860 -0.568  -4.126 -3.841 H3  A1L42 44  
A1L42 H4  H4  H 0 1 N N N N N N 121.665 106.869 100.765 2.909   -4.402 0.616  H4  A1L42 45  
A1L42 H5  H5  H 0 1 N N N N N N 121.348 105.903 102.245 1.567   -5.163 1.503  H5  A1L42 46  
A1L42 H6  H6  H 0 1 N N N N N N 108.223 116.487 120.669 -20.978 4.856  -1.957 H6  A1L42 47  
A1L42 H7  H7  H 0 1 N N N N N N 107.655 115.183 119.571 -21.737 5.832  -0.677 H7  A1L42 48  
A1L42 H8  H8  H 0 1 N N N N N N 109.008 114.872 120.711 -20.392 6.505  -1.630 H8  A1L42 49  
A1L42 H9  H9  H 0 1 N N N N N N 110.406 116.527 119.503 -19.620 5.785  0.614  H9  A1L42 50  
A1L42 H10 H10 H 0 1 N N N N N N 109.053 116.838 118.363 -20.206 4.136  0.286  H10 A1L42 51  
A1L42 H11 H11 H 0 1 N N N N N N 109.165 114.249 117.932 -18.662 3.972  -1.647 H11 A1L42 52  
A1L42 H12 H12 H 0 1 N N N N N N 110.807 114.381 118.648 -18.076 5.620  -1.320 H12 A1L42 53  
A1L42 H13 H13 H 0 1 N N N N N N 110.926 116.441 116.892 -17.304 4.900  0.924  H13 A1L42 54  
A1L42 H14 H14 H 0 1 N N N N N N 109.744 115.395 116.034 -17.890 3.252  0.596  H14 A1L42 55  
A1L42 H15 H15 H 0 1 N N N N N N 111.896 113.735 116.990 -16.346 3.087  -1.337 H15 A1L42 56  
A1L42 H16 H16 H 0 1 N N N N N N 112.608 115.158 116.155 -15.760 4.736  -1.009 H16 A1L42 57  
A1L42 H17 H17 H 0 1 N N N N N N 110.540 114.430 114.448 -14.988 4.016  1.234  H17 A1L42 58  
A1L42 H18 H18 H 0 1 N N N N N N 111.118 112.843 115.058 -15.574 2.367  0.907  H18 A1L42 59  
A1L42 H19 H19 H 0 1 N N N N N N 113.418 114.474 114.450 -14.030 2.203  -1.026 H19 A1L42 60  
A1L42 H20 H20 H 0 1 N N N N N N 112.293 114.539 113.051 -13.444 3.851  -0.699 H20 A1L42 61  
A1L42 H21 H21 H 0 1 N N N N N N 112.193 112.007 113.122 -12.672 3.131  1.545  H21 A1L42 62  
A1L42 H22 H22 H 0 1 N N N N N N 113.491 112.051 114.364 -13.258 1.483  1.217  H22 A1L42 63  
A1L42 H23 H23 H 0 1 N N N N N N 114.654 113.603 112.522 -11.714 1.318  -0.716 H23 A1L42 64  
A1L42 H24 H24 H 0 1 N N N N N N 114.507 110.751 112.150 -10.356 2.247  1.855  H24 A1L42 65  
A1L42 H25 H25 H 0 1 N N N N N N 116.938 113.769 106.364 9.121   1.406  -0.549 H25 A1L42 66  
A1L42 H26 H26 H 0 1 N N N N N N 116.809 115.054 105.115 9.121   2.072  1.102  H26 A1L42 67  
A1L42 H28 H28 H 0 1 N N N N N N 118.646 112.729 105.089 8.927   -0.887 0.375  H28 A1L42 68  
A1L42 H29 H29 H 0 1 N N N N N N 118.471 113.981 103.814 8.927   -0.221 2.026  H29 A1L42 69  
A1L42 H30 H30 H 0 1 N N N N N N 116.410 112.657 103.026 6.871   1.065  1.508  H30 A1L42 70  
A1L42 H31 H31 H 0 1 N N N N N N 116.991 111.337 104.097 6.871   0.399  -0.143 H31 A1L42 71  
A1L42 H32 H32 H 0 1 N N N N N N 119.242 112.204 102.588 6.676   -1.893 0.781  H32 A1L42 72  
A1L42 H33 H33 H 0 1 N N N N N N 117.871 112.077 101.434 6.676   -1.228 2.432  H33 A1L42 73  
A1L42 H34 H34 H 0 1 N N N N N N 117.597 109.794 101.798 4.620   0.058  1.913  H34 A1L42 74  
A1L42 H35 H35 H 0 1 N N N N N N 118.385 109.849 103.411 4.621   -0.608 0.263  H35 A1L42 75  
A1L42 H36 H36 H 0 1 N N N N N N 121.858 108.842 102.621 2.827   -3.728 3.035  H36 A1L42 76  
A1L42 H37 H37 H 0 1 N N N N N N 119.582 108.282 104.004 0.403   -3.798 3.371  H37 A1L42 77  
A1L42 H38 H38 H 0 1 N N N N N N 120.290 106.633 103.921 0.988   -2.149 3.698  H38 A1L42 78  
A1L42 H39 H39 H 0 1 N N N N N N 120.645 107.039 107.588 -1.864  -0.571 0.853  H39 A1L42 79  
A1L42 H40 H40 H 0 1 N N N N N N 122.297 107.718 107.394 -2.450  -2.219 0.525  H40 A1L42 80  
A1L42 H41 H41 H 0 1 N N N N N N 121.757 108.894 109.271 -3.994  -2.055 2.458  H41 A1L42 81  
A1L42 H42 H42 H 0 1 N N N N N N 120.911 109.971 108.109 -3.408  -0.406 2.786  H42 A1L42 82  
A1L42 H43 H43 H 0 1 N N N N N N 118.808 108.673 108.483 -4.180  0.314  0.542  H43 A1L42 83  
A1L42 H44 H44 H 0 1 N N N N N N 119.668 107.672 109.702 -4.766  -1.335 0.215  H44 A1L42 84  
A1L42 H45 H45 H 0 1 N N N N N N 119.303 109.209 111.299 -6.310  -1.171 2.148  H45 A1L42 85  
A1L42 H46 H46 H 0 1 N N N N N N 120.048 110.496 110.291 -5.724  0.478  2.476  H46 A1L42 86  
A1L42 H47 H47 H 0 1 N N N N N N 118.011 111.203 109.433 -6.496  1.198  0.232  H47 A1L42 87  
A1L42 H48 H48 H 0 1 N N N N N N 117.243 109.592 109.631 -7.082  -0.451 -0.095 H48 A1L42 88  
A1L42 H49 H49 H 0 1 N N N N N N 116.882 109.924 111.958 -8.626  -0.286 1.838  H49 A1L42 89  
A1L42 H50 H50 H 0 1 N N N N N N 118.029 111.305 112.026 -8.040  1.362  2.165  H50 A1L42 90  
A1L42 H51 H51 H 0 1 N N N N N N 116.501 112.804 111.138 -9.398  0.434  -0.406 H51 A1L42 91  
A1L42 H52 H52 H 0 1 N N N N N N 115.626 111.536 110.215 -8.812  2.083  -0.078 H52 A1L42 92  
A1L42 H53 H53 H 0 1 N N N N N N 127.879 101.988 103.920 -2.183  -3.503 -5.520 H53 A1L42 93  
A1L42 H54 H54 H 0 1 N N N N N N 126.701 102.486 105.181 -3.535  -4.227 -4.617 H54 A1L42 94  
A1L42 H55 H55 H 0 1 N N N N N N 123.592 107.033 105.337 2.221   -3.710 -2.398 H55 A1L42 95  
A1L42 H56 H56 H 0 1 N N N N N N 126.554 100.247 104.649 -4.268  -2.469 -6.059 H56 A1L42 96  
A1L42 H57 H57 H 0 1 N N N N N N 126.378 101.834 101.696 -3.792  -3.585 -2.272 H57 A1L42 97  
A1L42 C10 C31 C 0 1 N N N N N N ?       ?       ?       10.903  0.979  0.583  C10 A1L42 98  
A1L42 C9  C32 C 0 1 N N N N N N ?       ?       ?       11.645  2.220  0.082  C9  A1L42 99  
A1L42 C8  C33 C 0 1 N N N N N N ?       ?       ?       13.154  1.986  0.177  C8  A1L42 100 
A1L42 C07 C07 C 0 1 N N N N N N ?       ?       ?       13.895  3.227  -0.324 C07 A1L42 101 
A1L42 C6  C35 C 0 1 N N N N N N ?       ?       ?       15.404  2.993  -0.229 C6  A1L42 102 
A1L42 C5  C36 C 0 1 N N N N N N ?       ?       ?       16.145  4.234  -0.730 C5  A1L42 103 
A1L42 C4  C37 C 0 1 N N N N N N ?       ?       ?       17.654  4.000  -0.635 C4  A1L42 104 
A1L42 C3  C38 C 0 1 N N N N N N ?       ?       ?       18.395  5.241  -1.136 C3  A1L42 105 
A1L42 C2  C39 C 0 1 N N N N N N ?       ?       ?       19.904  5.007  -1.041 C2  A1L42 106 
A1L42 C1  C40 C 0 1 N N N N N N ?       ?       ?       20.646  6.248  -1.542 C1  A1L42 107 
A1L42 H27 H27 H 0 1 N N N N N N ?       ?       ?       11.177  0.786  1.620  H27 A1L42 108 
A1L42 H58 H58 H 0 1 N N N N N N ?       ?       ?       11.177  0.120  -0.031 H58 A1L42 109 
A1L42 H59 H59 H 0 1 N N N N N N ?       ?       ?       11.371  2.413  -0.955 H59 A1L42 110 
A1L42 H60 H60 H 0 1 N N N N N N ?       ?       ?       11.371  3.079  0.696  H60 A1L42 111 
A1L42 H61 H61 H 0 1 N N N N N N ?       ?       ?       13.427  1.793  1.214  H61 A1L42 112 
A1L42 H62 H62 H 0 1 N N N N N N ?       ?       ?       13.427  1.127  -0.437 H62 A1L42 113 
A1L42 H63 H63 H 0 1 N N N N N N ?       ?       ?       13.622  3.420  -1.361 H63 A1L42 114 
A1L42 H64 H64 H 0 1 N N N N N N ?       ?       ?       13.621  4.086  0.290  H64 A1L42 115 
A1L42 H65 H65 H 0 1 N N N N N N ?       ?       ?       15.677  2.800  0.808  H65 A1L42 116 
A1L42 H66 H66 H 0 1 N N N N N N ?       ?       ?       15.677  2.134  -0.843 H66 A1L42 117 
A1L42 H67 H67 H 0 1 N N N N N N ?       ?       ?       15.872  4.427  -1.767 H67 A1L42 118 
A1L42 H68 H68 H 0 1 N N N N N N ?       ?       ?       15.872  5.093  -0.116 H68 A1L42 119 
A1L42 H69 H69 H 0 1 N N N N N N ?       ?       ?       17.928  3.807  0.402  H69 A1L42 120 
A1L42 H70 H70 H 0 1 N N N N N N ?       ?       ?       17.928  3.141  -1.249 H70 A1L42 121 
A1L42 H71 H71 H 0 1 N N N N N N ?       ?       ?       18.122  5.434  -2.173 H71 A1L42 122 
A1L42 H72 H72 H 0 1 N N N N N N ?       ?       ?       18.122  6.100  -0.522 H72 A1L42 123 
A1L42 H73 H73 H 0 1 N N N N N N ?       ?       ?       20.178  4.814  -0.004 H73 A1L42 124 
A1L42 H74 H74 H 0 1 N N N N N N ?       ?       ?       20.178  4.148  -1.655 H74 A1L42 125 
A1L42 H75 H75 H 0 1 N N N N N N ?       ?       ?       20.372  6.441  -2.579 H75 A1L42 126 
A1L42 H76 H76 H 0 1 N N N N N N ?       ?       ?       20.372  7.107  -0.928 H76 A1L42 127 
A1L42 H77 H77 H 0 1 N N N N N N ?       ?       ?       21.721  6.081  -1.474 H77 A1L42 128 
A1L42 H78 H78 H 0 1 N N N N N N 113.577 112.669 111.429 -11.128 2.967  -0.389 H78 A1L42 129 
A1L42 H79 H79 H 0 1 N N N N N N 115.585 111.685 113.243 -10.942 0.598  1.528  H79 A1L42 130 
# 
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 
A1L42 O17 C16 DOUB N N 1   
A1L42 O18 C16 SING N N 2   
A1L42 O18 C19 SING N N 3   
A1L42 C16 C15 SING N N 4   
A1L42 C41 O42 SING N N 5   
A1L42 C41 C19 SING N N 6   
A1L42 O51 C48 SING N N 7   
A1L42 O42 P43 SING N N 8   
A1L42 C15 C14 SING N N 9   
A1L42 C14 C13 SING N N 10  
A1L42 C19 C20 SING N N 11  
A1L42 C48 C47 SING N N 12  
A1L42 C48 C49 SING N N 13  
A1L42 O46 P43 SING N N 14  
A1L42 O46 C47 SING N N 15  
A1L42 C13 C12 SING N N 16  
A1L42 P43 O45 DOUB N N 17  
A1L42 P43 O44 SING N N 18  
A1L42 C20 O21 SING N N 19  
A1L42 O50 C49 SING N N 20  
A1L42 C12 C11 SING N N 21  
A1L42 O21 C22 SING N N 22  
A1L42 O23 C22 DOUB N N 23  
A1L42 C22 C24 SING N N 24  
A1L42 C24 C25 SING N N 25  
A1L42 C25 C26 SING N N 26  
A1L42 C26 C27 SING N N 27  
A1L42 C28 C27 SING N N 28  
A1L42 C28 C29 SING N N 29  
A1L42 C30 C29 SING N N 30  
A1L42 C30 C31 SING N N 31  
A1L42 C31 C32 SING N N 32  
A1L42 C32 C33 SING N N 33  
A1L42 C33 C34 SING N N 34  
A1L42 C34 C35 SING N N 35  
A1L42 C35 C36 SING N N 36  
A1L42 C36 C37 SING N N 37  
A1L42 C37 C38 SING N N 38  
A1L42 C38 C39 SING N N 39  
A1L42 C39 C40 SING N N 40  
A1L42 C48 H1  SING N N 41  
A1L42 C47 H2  SING N N 42  
A1L42 C47 H3  SING N N 43  
A1L42 C41 H4  SING N N 44  
A1L42 C41 H5  SING N N 45  
A1L42 C40 H6  SING N N 46  
A1L42 C40 H7  SING N N 47  
A1L42 C40 H8  SING N N 48  
A1L42 C39 H9  SING N N 49  
A1L42 C39 H10 SING N N 50  
A1L42 C38 H11 SING N N 51  
A1L42 C38 H12 SING N N 52  
A1L42 C37 H13 SING N N 53  
A1L42 C37 H14 SING N N 54  
A1L42 C36 H15 SING N N 55  
A1L42 C36 H16 SING N N 56  
A1L42 C35 H17 SING N N 57  
A1L42 C35 H18 SING N N 58  
A1L42 C34 H19 SING N N 59  
A1L42 C34 H20 SING N N 60  
A1L42 C33 H21 SING N N 61  
A1L42 C33 H22 SING N N 62  
A1L42 C32 H23 SING N N 63  
A1L42 C31 H24 SING N N 64  
A1L42 C11 H25 SING N N 65  
A1L42 C11 H26 SING N N 66  
A1L42 C12 H28 SING N N 67  
A1L42 C12 H29 SING N N 68  
A1L42 C13 H30 SING N N 69  
A1L42 C13 H31 SING N N 70  
A1L42 C14 H32 SING N N 71  
A1L42 C14 H33 SING N N 72  
A1L42 C15 H34 SING N N 73  
A1L42 C15 H35 SING N N 74  
A1L42 C19 H36 SING N N 75  
A1L42 C20 H37 SING N N 76  
A1L42 C20 H38 SING N N 77  
A1L42 C24 H39 SING N N 78  
A1L42 C24 H40 SING N N 79  
A1L42 C25 H41 SING N N 80  
A1L42 C25 H42 SING N N 81  
A1L42 C26 H43 SING N N 82  
A1L42 C26 H44 SING N N 83  
A1L42 C27 H45 SING N N 84  
A1L42 C27 H46 SING N N 85  
A1L42 C28 H47 SING N N 86  
A1L42 C28 H48 SING N N 87  
A1L42 C29 H49 SING N N 88  
A1L42 C29 H50 SING N N 89  
A1L42 C30 H51 SING N N 90  
A1L42 C30 H52 SING N N 91  
A1L42 C49 H53 SING N N 92  
A1L42 C49 H54 SING N N 93  
A1L42 O44 H55 SING N N 94  
A1L42 O50 H56 SING N N 95  
A1L42 O51 H57 SING N N 96  
A1L42 C11 C10 SING N N 97  
A1L42 C10 C9  SING N N 98  
A1L42 C9  C8  SING N N 99  
A1L42 C8  C07 SING N N 100 
A1L42 C07 C6  SING N N 101 
A1L42 C6  C5  SING N N 102 
A1L42 C5  C4  SING N N 103 
A1L42 C4  C3  SING N N 104 
A1L42 C3  C2  SING N N 105 
A1L42 C2  C1  SING N N 106 
A1L42 C10 H27 SING N N 107 
A1L42 C10 H58 SING N N 108 
A1L42 C9  H59 SING N N 109 
A1L42 C9  H60 SING N N 110 
A1L42 C8  H61 SING N N 111 
A1L42 C8  H62 SING N N 112 
A1L42 C07 H63 SING N N 113 
A1L42 C07 H64 SING N N 114 
A1L42 C6  H65 SING N N 115 
A1L42 C6  H66 SING N N 116 
A1L42 C5  H67 SING N N 117 
A1L42 C5  H68 SING N N 118 
A1L42 C4  H69 SING N N 119 
A1L42 C4  H70 SING N N 120 
A1L42 C3  H71 SING N N 121 
A1L42 C3  H72 SING N N 122 
A1L42 C2  H73 SING N N 123 
A1L42 C2  H74 SING N N 124 
A1L42 C1  H75 SING N N 125 
A1L42 C1  H76 SING N N 126 
A1L42 C1  H77 SING N N 127 
A1L42 C32 H78 SING N N 128 
A1L42 C31 H79 SING N N 129 
# 
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 
A1L42 InChI            InChI                1.06  "InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m1/s1" 
A1L42 InChIKey         InChI                1.06  WYVBOKLMHDFYQD-AMAPPZPBSA-N                                                                                                                                                                                                
A1L42 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                            
A1L42 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                               
A1L42 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                             
A1L42 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L42 
_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        "[(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L42 "Create component"   2024-10-21 PDBJ 
A1L42 "Modify coordinates" 2024-10-22 PDBJ 
A1L42 "Initial release"    2024-10-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L42 
_pdbx_chem_comp_synonyms.name         "[(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] (~{E})-octadec-9-enoate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
