data_A1ARJ
# 
_chem_comp.id                                    A1ARJ 
_chem_comp.name                                  "(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate]" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H84 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-13 
_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                        943.086 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARJ 
_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        9BS1 
_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 
A1ARJ C10 C1  C 0 1 N N N N N N 118.210 100.495 111.524 -8.886  -4.818 4.243  C10 A1ARJ 1   
A1ARJ C13 C2  C 0 1 N N N N N N 119.533 102.831 110.000 -5.861  -2.649 3.348  C13 A1ARJ 2   
A1ARJ C15 C3  C 0 1 N N N N N N 121.817 103.518 111.111 -3.834  -1.188 3.330  C15 A1ARJ 3   
A1ARJ C22 C4  C 0 1 N N R N N N 122.981 104.095 116.256 2.153   3.135  3.671  C22 A1ARJ 4   
A1ARJ C02 C5  C 0 1 N N N N N N 112.350 98.412  117.816 -15.231 -3.770 -3.038 C02 A1ARJ 5   
A1ARJ C03 C6  C 0 1 N N N N N N 112.664 97.826  116.440 -14.739 -4.591 -1.844 C03 A1ARJ 6   
A1ARJ C04 C7  C 0 1 N N N N N N 113.694 98.651  115.652 -13.705 -3.782 -1.060 C04 A1ARJ 7   
A1ARJ C05 C8  C 0 1 N N N N N N 115.007 97.901  115.391 -13.213 -4.603 0.134  C05 A1ARJ 8   
A1ARJ C06 C9  C 0 1 N N N N N N 115.931 98.621  114.394 -12.179 -3.793 0.919  C06 A1ARJ 9   
A1ARJ C08 C10 C 0 1 N N N N N N 116.497 98.667  111.881 -10.653 -3.804 2.897  C08 A1ARJ 10  
A1ARJ C09 C11 C 0 1 N N N N N N 117.666 99.514  112.256 -10.169 -4.613 4.073  C09 A1ARJ 11  
A1ARJ C11 C12 C 0 1 N N N N N N 117.735 100.947 110.179 -7.887  -4.111 3.365  C11 A1ARJ 12  
A1ARJ C12 C13 C 0 1 N N N N N N 118.750 101.704 109.288 -6.875  -3.368 4.239  C12 A1ARJ 13  
A1ARJ C14 C14 C 0 1 N N N N N N 121.052 102.584 110.134 -4.849  -1.906 4.222  C14 A1ARJ 14  
A1ARJ C18 C15 C 0 1 N N N N N N 120.664 103.464 114.880 -0.811  1.005  4.175  C18 A1ARJ 15  
A1ARJ C01 C16 C 0 1 N N N N N N 112.356 97.371  118.920 -16.265 -4.580 -3.823 C01 A1ARJ 16  
A1ARJ C07 C17 C 0 1 N N N N N N 115.394 98.645  112.955 -11.687 -4.614 2.112  C07 A1ARJ 17  
A1ARJ C16 C18 C 0 1 N N N N N N 121.817 103.100 112.596 -2.822  -0.445 4.205  C16 A1ARJ 18  
A1ARJ C17 C19 C 0 1 N N N N N N 121.056 104.066 113.534 -1.808  0.273  3.313  C17 A1ARJ 19  
A1ARJ O19 O1  O 0 1 N N N N N N 120.493 102.265 115.033 -0.903  0.957  5.378  O19 A1ARJ 20  
A1ARJ O20 O2  O 0 1 N N N N N N 120.493 104.321 115.918 0.179   1.710  3.605  O20 A1ARJ 21  
A1ARJ C21 C20 C 0 1 N N N N N N 121.614 104.658 116.766 1.102   2.389  4.496  C21 A1ARJ 22  
A1ARJ C23 C21 C 0 1 N N N N N N 123.512 102.905 117.220 1.455   4.074  2.684  C23 A1ARJ 23  
A1ARJ O24 O3  O 0 1 N N N N N N 123.940 103.408 118.410 0.530   3.328  1.890  O24 A1ARJ 24  
A1ARJ P25 P1  P 0 1 N N N N N N 125.599 103.030 119.046 -0.382  3.998  0.745  P25 A1ARJ 25  
A1ARJ O26 O4  O 0 1 N N N N N N 126.433 103.569 117.940 0.483   4.720  -0.215 O26 A1ARJ 26  
A1ARJ O27 O5  O 0 1 N N N N N N 125.414 101.602 119.421 -1.415  5.033  1.419  O27 A1ARJ 27  
A1ARJ O28 O6  O 0 1 N N N N N N 125.963 103.878 120.450 -1.202  2.849  -0.029 O28 A1ARJ 28  
A1ARJ C29 C22 C 0 1 N N N N N N 127.235 104.074 120.983 -2.022  3.112  -1.169 C29 A1ARJ 29  
A1ARJ C30 C23 C 0 1 N N R N N N 127.150 104.953 122.266 -1.503  2.312  -2.366 C30 A1ARJ 30  
A1ARJ O31 O7  O 0 1 N N N N N N 126.741 106.226 121.846 -0.157  2.697  -2.649 O31 A1ARJ 31  
A1ARJ C32 C24 C 0 1 N N R N N N 128.530 105.103 122.971 -2.382  2.593  -3.587 C32 A1ARJ 32  
A1ARJ O33 O8  O 0 1 N N N N N N 128.288 105.994 124.024 -1.897  1.846  -4.705 O33 A1ARJ 33  
A1ARJ C34 C25 C 0 1 N N N N N N 129.056 103.725 123.501 -3.824  2.181  -3.284 C34 A1ARJ 34  
A1ARJ O35 O9  O 0 1 N N N N N N 130.236 103.922 124.104 -4.644  2.444  -4.424 O35 A1ARJ 35  
A1ARJ P36 P2  P 0 1 N N N N N N 130.866 102.862 125.471 -5.463  1.295  -5.199 P36 A1ARJ 36  
A1ARJ O37 O10 O 0 1 N N N N N N 130.133 101.566 125.221 -6.589  0.687  -4.221 O37 A1ARJ 37  
A1ARJ O38 O11 O 0 1 N N N N N N 130.428 103.636 126.694 -6.168  1.924  -6.503 O38 A1ARJ 38  
A1ARJ O39 O12 O 0 1 N N N N N N 132.346 102.863 125.173 -4.535  0.219  -5.611 O39 A1ARJ 39  
A1ARJ C40 C26 C 0 1 N N S N N N 129.228 102.904 122.165 -4.342  2.981  -2.087 C40 A1ARJ 40  
A1ARJ O41 O13 O 0 1 N N N N N N 129.601 101.575 122.400 -5.689  2.596  -1.804 O41 A1ARJ 41  
A1ARJ C42 C27 C 0 1 N N R N N N 127.895 102.723 121.384 -3.464  2.699  -0.867 C42 A1ARJ 42  
A1ARJ O43 O14 O 0 1 N N N N N N 126.951 102.082 122.187 -3.506  1.304  -0.561 O43 A1ARJ 43  
A1ARJ O44 O15 O 0 1 N N N N N N 123.985 105.122 116.327 2.961   2.177  2.937  O44 A1ARJ 44  
A1ARJ C45 C28 C 0 1 N N N N N N 125.025 105.129 115.452 4.233   2.522  2.681  C45 A1ARJ 45  
A1ARJ O46 O16 O 0 1 N N N N N N 125.719 104.141 115.297 4.656   3.590  3.057  O46 A1ARJ 46  
A1ARJ C47 C29 C 0 1 N N N N N N 125.270 106.427 114.683 5.132   1.579  1.925  C47 A1ARJ 47  
A1ARJ C48 C30 C 0 1 N N N N N N 126.660 106.625 114.037 6.517   2.210  1.769  C48 A1ARJ 48  
A1ARJ C49 C31 C 0 1 N N N N N N 127.868 106.657 114.996 7.430   1.252  1.001  C49 A1ARJ 49  
A1ARJ C50 C32 C 0 1 N N N N N N 128.911 107.763 114.697 8.815   1.882  0.845  C50 A1ARJ 50  
A1ARJ C51 C33 C 0 1 N N N N N N 130.216 107.284 114.031 9.728   0.924  0.077  C51 A1ARJ 51  
A1ARJ C52 C34 C 0 1 N N N N N N 131.160 108.426 113.650 11.113  1.555  -0.079 C52 A1ARJ 52  
A1ARJ C53 C35 C 0 1 N N N N N N 131.290 109.604 114.624 12.026  0.597  -0.847 C53 A1ARJ 53  
A1ARJ C54 C36 C 0 1 N N N N N N 132.056 109.466 115.889 13.391  1.218  -1.001 C54 A1ARJ 54  
A1ARJ C55 C37 C 0 1 N N N N N N 133.217 110.042 116.210 14.461  0.535  -0.679 C55 A1ARJ 55  
A1ARJ C56 C38 C 0 1 N N N N N N 134.027 110.976 115.378 14.340  -0.914 -0.284 C56 A1ARJ 56  
A1ARJ C57 C39 C 0 1 N N N N N N 135.531 111.015 115.731 15.264  -1.761 -1.161 C57 A1ARJ 57  
A1ARJ C58 C40 C 0 1 N N N N N N 136.524 111.108 114.550 15.141  -3.232 -0.760 C58 A1ARJ 58  
A1ARJ C59 C41 C 0 1 N N N N N N 137.287 109.807 114.245 16.065  -4.079 -1.638 C59 A1ARJ 59  
A1ARJ C60 C42 C 0 1 N N N N N N 138.450 109.954 113.248 15.941  -5.550 -1.236 C60 A1ARJ 60  
A1ARJ C61 C43 C 0 1 N N N N N N 138.762 108.642 112.496 16.865  -6.398 -2.114 C61 A1ARJ 61  
A1ARJ C62 C44 C 0 1 N N N N N N 140.255 108.283 112.410 16.742  -7.869 -1.712 C62 A1ARJ 62  
A1ARJ C63 C45 C 0 1 N N N N N N 140.496 106.835 111.996 17.666  -8.716 -2.590 C63 A1ARJ 63  
A1ARJ H1  H1  H 0 1 N N N N N N 119.066 101.004 111.941 -8.545  -5.491 5.016  H1  A1ARJ 64  
A1ARJ H2  H2  H 0 1 N N N N N N 119.387 103.761 109.431 -5.339  -3.380 2.729  H2  A1ARJ 65  
A1ARJ H3  H3  H 0 1 N N N N N N 119.116 102.951 111.011 -6.380  -1.936 2.707  H3  A1ARJ 66  
A1ARJ H4  H4  H 0 1 N N N N N N 122.864 103.568 110.777 -3.312  -1.919 2.712  H4  A1ARJ 67  
A1ARJ H5  H5  H 0 1 N N N N N N 121.363 104.518 111.044 -4.354  -0.475 2.690  H5  A1ARJ 68  
A1ARJ H6  H6  H 0 1 N N N N N N 122.867 103.707 115.233 2.792   3.716  4.335  H6  A1ARJ 69  
A1ARJ H7  H7  H 0 1 N N N N N N 113.105 99.177  118.052 -15.687 -2.847 -2.681 H7  A1ARJ 70  
A1ARJ H8  H8  H 0 1 N N N N N N 111.354 98.878  117.779 -14.388 -3.532 -3.687 H8  A1ARJ 71  
A1ARJ H9  H9  H 0 1 N N N N N N 111.732 97.782  115.858 -15.582 -4.830 -1.196 H9  A1ARJ 72  
A1ARJ H10 H10 H 0 1 N N N N N N 113.060 96.809  116.575 -14.283 -5.515 -2.202 H10 A1ARJ 73  
A1ARJ H11 H11 H 0 1 N N N N N N 113.921 99.563  116.224 -12.862 -3.543 -1.708 H11 A1ARJ 74  
A1ARJ H12 H12 H 0 1 N N N N N N 113.252 98.927  114.683 -14.161 -2.859 -0.703 H12 A1ARJ 75  
A1ARJ H13 H13 H 0 1 N N N N N N 114.767 96.906  114.988 -14.056 -4.841 0.783  H13 A1ARJ 76  
A1ARJ H14 H14 H 0 1 N N N N N N 115.542 97.791  116.346 -12.757 -5.526 -0.223 H14 A1ARJ 77  
A1ARJ H15 H15 H 0 1 N N N N N N 116.905 98.109  114.392 -11.336 -3.554 0.270  H15 A1ARJ 78  
A1ARJ H16 H16 H 0 1 N N N N N N 116.063 99.659  114.732 -12.635 -2.870 1.276  H16 A1ARJ 79  
A1ARJ H17 H17 H 0 1 N N N N N N 116.067 99.058  110.947 -11.110 -2.881 3.254  H17 A1ARJ 80  
A1ARJ H18 H18 H 0 1 N N N N N N 116.849 97.637  111.720 -9.810  -3.566 2.249  H18 A1ARJ 81  
A1ARJ H19 H19 H 0 1 N N N N N N 118.120 99.316  113.216 -10.879 -5.023 4.775  H19 A1ARJ 82  
A1ARJ H20 H20 H 0 1 N N N N N N 116.874 101.613 110.339 -7.365  -4.841 2.746  H20 A1ARJ 83  
A1ARJ H21 H21 H 0 1 N N N N N N 117.410 100.054 109.625 -8.407  -3.398 2.725  H21 A1ARJ 84  
A1ARJ H22 H22 H 0 1 N N N N N N 118.199 102.150 108.447 -6.356  -4.081 4.879  H22 A1ARJ 85  
A1ARJ H23 H23 H 0 1 N N N N N N 119.477 100.974 108.904 -7.397  -2.637 4.858  H23 A1ARJ 86  
A1ARJ H24 H24 H 0 1 N N N N N N 121.194 101.549 110.479 -5.370  -1.176 4.841  H24 A1ARJ 87  
A1ARJ H25 H25 H 0 1 N N N N N N 121.500 102.703 109.137 -4.329  -2.620 4.862  H25 A1ARJ 88  
A1ARJ H26 H26 H 0 1 N N N N N N 112.124 97.854  119.881 -16.615 -3.995 -4.673 H26 A1ARJ 89  
A1ARJ H27 H27 H 0 1 N N N N N N 111.599 96.603  118.704 -15.808 -5.503 -4.180 H27 A1ARJ 90  
A1ARJ H28 H28 H 0 1 N N N N N N 113.349 96.902  118.976 -17.108 -4.819 -3.174 H28 A1ARJ 91  
A1ARJ H29 H29 H 0 1 N N N N N N 114.772 99.544  112.832 -12.530 -4.853 2.761  H29 A1ARJ 92  
A1ARJ H30 H30 H 0 1 N N N N N N 114.777 97.748  112.800 -11.231 -5.537 1.755  H30 A1ARJ 93  
A1ARJ H31 H31 H 0 1 N N N N N N 121.350 102.107 112.673 -3.344  0.285  4.824  H31 A1ARJ 94  
A1ARJ H32 H32 H 0 1 N N N N N N 122.861 103.042 112.937 -2.303  -1.158 4.845  H32 A1ARJ 95  
A1ARJ H33 H33 H 0 1 N N N N N N 121.698 104.939 113.722 -2.327  0.986  2.673  H33 A1ARJ 96  
A1ARJ H34 H34 H 0 1 N N N N N N 120.138 104.390 113.022 -1.286  -0.457 2.695  H34 A1ARJ 97  
A1ARJ H35 H35 H 0 1 N N N N N N 121.689 105.754 116.822 1.595   1.657  5.135  H35 A1ARJ 98  
A1ARJ H36 H36 H 0 1 N N N N N N 121.424 104.251 117.770 0.554   3.101  5.114  H36 A1ARJ 99  
A1ARJ H37 H37 H 0 1 N N N N N N 122.693 102.194 117.402 0.919   4.847  3.236  H37 A1ARJ 100 
A1ARJ H38 H38 H 0 1 N N N N N N 124.346 102.385 116.726 2.198   4.538  2.036  H38 A1ARJ 101 
A1ARJ H39 H39 H 0 1 N N N N N N 125.921 101.052 118.835 -2.015  4.628  2.061  H39 A1ARJ 102 
A1ARJ H40 H40 H 0 1 N N N N N N 127.888 104.580 120.257 -1.990  4.176  -1.403 H40 A1ARJ 103 
A1ARJ H41 H41 H 0 1 N N N N N N 126.429 104.507 122.967 -1.536  1.248  -2.133 H41 A1ARJ 104 
A1ARJ H42 H42 H 0 1 N N N N N N 126.674 106.802 122.599 0.237   2.229  -3.398 H42 A1ARJ 105 
A1ARJ H43 H43 H 0 1 N N N N N N 129.258 105.514 122.256 -2.349  3.658  -3.820 H43 A1ARJ 106 
A1ARJ H44 H44 H 0 1 N N N N N N 129.092 106.139 124.508 -0.987  2.056  -4.954 H44 A1ARJ 107 
A1ARJ H45 H45 H 0 1 N N N N N N 128.300 103.250 124.143 -3.856  1.117  -3.051 H45 A1ARJ 108 
A1ARJ H46 H46 H 0 1 N N N N N N 130.743 100.914 124.898 -7.234  1.338  -3.911 H46 A1ARJ 109 
A1ARJ H47 H47 H 0 1 N N N N N N 131.187 104.026 127.111 -6.680  1.287  -7.019 H47 A1ARJ 110 
A1ARJ H48 H48 H 0 1 N N N N N N 129.957 103.418 121.522 -4.310  4.045  -2.320 H48 A1ARJ 111 
A1ARJ H49 H49 H 0 1 N N N N N N 130.420 101.556 122.881 -6.083  3.064  -1.056 H49 A1ARJ 112 
A1ARJ H50 H50 H 0 1 N N N N N N 128.096 102.143 120.471 -3.833  3.269  -0.014 H50 A1ARJ 113 
A1ARJ H51 H51 H 0 1 N N N N N N 127.293 101.242 122.470 -4.391  0.973  -0.358 H51 A1ARJ 114 
A1ARJ H52 H52 H 0 1 N N N N N N 125.111 107.260 115.384 5.219   0.641  2.474  H52 A1ARJ 115 
A1ARJ H53 H53 H 0 1 N N N N N N 124.523 106.478 113.878 4.708   1.385  0.939  H53 A1ARJ 116 
A1ARJ H54 H54 H 0 1 N N N N N N 126.819 105.800 113.327 6.430   3.147  1.219  H54 A1ARJ 117 
A1ARJ H55 H55 H 0 1 N N N N N N 126.642 107.580 113.491 6.941   2.404  2.754  H55 A1ARJ 118 
A1ARJ H56 H56 H 0 1 N N N N N N 127.489 106.812 116.017 7.517   0.314  1.550  H56 A1ARJ 119 
A1ARJ H57 H57 H 0 1 N N N N N N 128.376 105.683 114.937 7.006   1.057  0.015  H57 A1ARJ 120 
A1ARJ H58 H58 H 0 1 N N N N N N 129.174 108.246 115.649 8.728   2.820  0.296  H58 A1ARJ 121 
A1ARJ H59 H59 H 0 1 N N N N N N 128.441 108.500 114.029 9.239   2.076  1.830  H59 A1ARJ 122 
A1ARJ H60 H60 H 0 1 N N N N N N 129.957 106.727 113.119 9.816   -0.013 0.626  H60 A1ARJ 123 
A1ARJ H61 H61 H 0 1 N N N N N N 130.740 106.617 114.732 9.304   0.730  -0.909 H61 A1ARJ 124 
A1ARJ H62 H62 H 0 1 N N N N N N 132.163 107.993 113.523 11.026  2.493  -0.628 H62 A1ARJ 125 
A1ARJ H63 H63 H 0 1 N N N N N N 130.812 108.832 112.689 11.537  1.749  0.906  H63 A1ARJ 126 
A1ARJ H64 H64 H 0 1 N N N N N N 131.759 110.425 114.062 12.114  -0.340 -0.298 H64 A1ARJ 127 
A1ARJ H65 H65 H 0 1 N N N N N N 130.267 109.891 114.907 11.603  0.403  -1.832 H65 A1ARJ 128 
A1ARJ H66 H66 H 0 1 N N N N N N 131.622 108.822 116.640 13.486  2.227  -1.376 H66 A1ARJ 129 
A1ARJ H67 H67 H 0 1 N N N N N N 133.615 109.803 117.185 15.431  1.011  -0.698 H67 A1ARJ 130 
A1ARJ H68 H68 H 0 1 N N N N N N 133.619 111.990 115.504 14.625  -1.030 0.762  H68 A1ARJ 131 
A1ARJ H69 H69 H 0 1 N N N N N N 133.930 110.670 114.326 13.310  -1.242 -0.419 H69 A1ARJ 132 
A1ARJ H70 H70 H 0 1 N N N N N N 135.765 110.097 116.291 14.979  -1.645 -2.207 H70 A1ARJ 133 
A1ARJ H71 H71 H 0 1 N N N N N N 135.698 111.890 116.376 16.295  -1.433 -1.027 H71 A1ARJ 134 
A1ARJ H72 H72 H 0 1 N N N N N N 137.261 111.890 114.783 15.426  -3.349 0.285  H72 A1ARJ 135 
A1ARJ H73 H73 H 0 1 N N N N N N 135.960 111.393 113.650 14.110  -3.560 -0.895 H73 A1ARJ 136 
A1ARJ H74 H74 H 0 1 N N N N N N 136.572 109.081 113.831 15.780  -3.963 -2.683 H74 A1ARJ 137 
A1ARJ H75 H75 H 0 1 N N N N N N 137.695 109.421 115.191 17.095  -3.751 -1.503 H75 A1ARJ 138 
A1ARJ H76 H76 H 0 1 N N N N N N 139.349 110.265 113.800 16.226  -5.667 -0.191 H76 A1ARJ 139 
A1ARJ H77 H77 H 0 1 N N N N N N 138.186 110.727 112.511 14.911  -5.879 -1.371 H77 A1ARJ 140 
A1ARJ H78 H78 H 0 1 N N N N N N 138.374 108.735 111.471 16.580  -6.281 -3.159 H78 A1ARJ 141 
A1ARJ H79 H79 H 0 1 N N N N N N 138.242 107.821 113.012 17.896  -6.069 -1.979 H79 A1ARJ 142 
A1ARJ H80 H80 H 0 1 N N N N N N 140.712 108.446 113.397 17.027  -7.985 -0.667 H80 A1ARJ 143 
A1ARJ H81 H81 H 0 1 N N N N N N 140.732 108.943 111.671 15.712  -8.197 -1.847 H81 A1ARJ 144 
A1ARJ H82 H82 H 0 1 N N N N N N 141.578 106.641 111.953 17.381  -8.599 -3.636 H82 A1ARJ 145 
A1ARJ H83 H83 H 0 1 N N N N N N 140.032 106.161 112.731 18.697  -8.387 -2.455 H83 A1ARJ 146 
A1ARJ H84 H84 H 0 1 N N N N N N 140.052 106.658 111.005 17.578  -9.764 -2.304 H84 A1ARJ 147 
# 
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 
A1ARJ C12 C13 SING N N 1   
A1ARJ C12 C11 SING N N 2   
A1ARJ C13 C14 SING N N 3   
A1ARJ C14 C15 SING N N 4   
A1ARJ C11 C10 SING N N 5   
A1ARJ C15 C16 SING N N 6   
A1ARJ C10 C09 DOUB N Z 7   
A1ARJ C08 C09 SING N N 8   
A1ARJ C08 C07 SING N N 9   
A1ARJ C63 C62 SING N N 10  
A1ARJ C62 C61 SING N N 11  
A1ARJ C61 C60 SING N N 12  
A1ARJ C16 C17 SING N N 13  
A1ARJ C07 C06 SING N N 14  
A1ARJ C60 C59 SING N N 15  
A1ARJ C17 C18 SING N N 16  
A1ARJ C52 C51 SING N N 17  
A1ARJ C52 C53 SING N N 18  
A1ARJ C51 C50 SING N N 19  
A1ARJ C48 C47 SING N N 20  
A1ARJ C48 C49 SING N N 21  
A1ARJ C59 C58 SING N N 22  
A1ARJ C06 C05 SING N N 23  
A1ARJ C58 C57 SING N N 24  
A1ARJ C53 C54 SING N N 25  
A1ARJ C47 C45 SING N N 26  
A1ARJ C50 C49 SING N N 27  
A1ARJ C18 O19 DOUB N N 28  
A1ARJ C18 O20 SING N N 29  
A1ARJ O46 C45 DOUB N N 30  
A1ARJ C56 C57 SING N N 31  
A1ARJ C56 C55 SING N N 32  
A1ARJ C05 C04 SING N N 33  
A1ARJ C45 O44 SING N N 34  
A1ARJ C04 C03 SING N N 35  
A1ARJ C54 C55 DOUB N Z 36  
A1ARJ O20 C21 SING N N 37  
A1ARJ C22 O44 SING N N 38  
A1ARJ C22 C21 SING N N 39  
A1ARJ C22 C23 SING N N 40  
A1ARJ C03 C02 SING N N 41  
A1ARJ C23 O24 SING N N 42  
A1ARJ C02 C01 SING N N 43  
A1ARJ O26 P25 DOUB N N 44  
A1ARJ O24 P25 SING N N 45  
A1ARJ P25 O27 SING N N 46  
A1ARJ P25 O28 SING N N 47  
A1ARJ O28 C29 SING N N 48  
A1ARJ C29 C42 SING N N 49  
A1ARJ C29 C30 SING N N 50  
A1ARJ C42 C40 SING N N 51  
A1ARJ C42 O43 SING N N 52  
A1ARJ O31 C30 SING N N 53  
A1ARJ C40 O41 SING N N 54  
A1ARJ C40 C34 SING N N 55  
A1ARJ C30 C32 SING N N 56  
A1ARJ C32 C34 SING N N 57  
A1ARJ C32 O33 SING N N 58  
A1ARJ C34 O35 SING N N 59  
A1ARJ O35 P36 SING N N 60  
A1ARJ O39 P36 DOUB N N 61  
A1ARJ O37 P36 SING N N 62  
A1ARJ P36 O38 SING N N 63  
A1ARJ C10 H1  SING N N 64  
A1ARJ C13 H2  SING N N 65  
A1ARJ C13 H3  SING N N 66  
A1ARJ C15 H4  SING N N 67  
A1ARJ C15 H5  SING N N 68  
A1ARJ C22 H6  SING N N 69  
A1ARJ C02 H7  SING N N 70  
A1ARJ C02 H8  SING N N 71  
A1ARJ C03 H9  SING N N 72  
A1ARJ C03 H10 SING N N 73  
A1ARJ C04 H11 SING N N 74  
A1ARJ C04 H12 SING N N 75  
A1ARJ C05 H13 SING N N 76  
A1ARJ C05 H14 SING N N 77  
A1ARJ C06 H15 SING N N 78  
A1ARJ C06 H16 SING N N 79  
A1ARJ C08 H17 SING N N 80  
A1ARJ C08 H18 SING N N 81  
A1ARJ C09 H19 SING N N 82  
A1ARJ C11 H20 SING N N 83  
A1ARJ C11 H21 SING N N 84  
A1ARJ C12 H22 SING N N 85  
A1ARJ C12 H23 SING N N 86  
A1ARJ C14 H24 SING N N 87  
A1ARJ C14 H25 SING N N 88  
A1ARJ C01 H26 SING N N 89  
A1ARJ C01 H27 SING N N 90  
A1ARJ C01 H28 SING N N 91  
A1ARJ C07 H29 SING N N 92  
A1ARJ C07 H30 SING N N 93  
A1ARJ C16 H31 SING N N 94  
A1ARJ C16 H32 SING N N 95  
A1ARJ C17 H33 SING N N 96  
A1ARJ C17 H34 SING N N 97  
A1ARJ C21 H35 SING N N 98  
A1ARJ C21 H36 SING N N 99  
A1ARJ C23 H37 SING N N 100 
A1ARJ C23 H38 SING N N 101 
A1ARJ O27 H39 SING N N 102 
A1ARJ C29 H40 SING N N 103 
A1ARJ C30 H41 SING N N 104 
A1ARJ O31 H42 SING N N 105 
A1ARJ C32 H43 SING N N 106 
A1ARJ O33 H44 SING N N 107 
A1ARJ C34 H45 SING N N 108 
A1ARJ O37 H46 SING N N 109 
A1ARJ O38 H47 SING N N 110 
A1ARJ C40 H48 SING N N 111 
A1ARJ O41 H49 SING N N 112 
A1ARJ C42 H50 SING N N 113 
A1ARJ O43 H51 SING N N 114 
A1ARJ C47 H52 SING N N 115 
A1ARJ C47 H53 SING N N 116 
A1ARJ C48 H54 SING N N 117 
A1ARJ C48 H55 SING N N 118 
A1ARJ C49 H56 SING N N 119 
A1ARJ C49 H57 SING N N 120 
A1ARJ C50 H58 SING N N 121 
A1ARJ C50 H59 SING N N 122 
A1ARJ C51 H60 SING N N 123 
A1ARJ C51 H61 SING N N 124 
A1ARJ C52 H62 SING N N 125 
A1ARJ C52 H63 SING N N 126 
A1ARJ C53 H64 SING N N 127 
A1ARJ C53 H65 SING N N 128 
A1ARJ C54 H66 SING N N 129 
A1ARJ C55 H67 SING N N 130 
A1ARJ C56 H68 SING N N 131 
A1ARJ C56 H69 SING N N 132 
A1ARJ C57 H70 SING N N 133 
A1ARJ C57 H71 SING N N 134 
A1ARJ C58 H72 SING N N 135 
A1ARJ C58 H73 SING N N 136 
A1ARJ C59 H74 SING N N 137 
A1ARJ C59 H75 SING N N 138 
A1ARJ C60 H76 SING N N 139 
A1ARJ C60 H77 SING N N 140 
A1ARJ C61 H78 SING N N 141 
A1ARJ C61 H79 SING N N 142 
A1ARJ C62 H80 SING N N 143 
A1ARJ C62 H81 SING N N 144 
A1ARJ C63 H82 SING N N 145 
A1ARJ C63 H83 SING N N 146 
A1ARJ C63 H84 SING N N 147 
# 
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 
A1ARJ SMILES           ACDLabs              12.01 "OP(=O)(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC"                                                                                                                                                                                                                               
A1ARJ InChI            InChI                1.06  "InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)44(41(49)43(45)51)60-62(52,53)54/h17-20,37,40-45,48-51H,3-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b19-17-,20-18-/t37-,40-,41+,42-,43-,44+,45+/m1/s1" 
A1ARJ InChIKey         InChI                1.06  XIBQVFRCUJZPTP-NHVDGIRCSA-N                                                                                                                                                                                                                                                                                                       
A1ARJ SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC"                                                                                                                                                                                             
A1ARJ SMILES           CACTVS               3.385 "CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                                          
A1ARJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC"                                                                                                                                                                                                          
A1ARJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                                                                   
# 
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 
A1ARJ "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate]"                               
A1ARJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ARJ "Create component" 2024-05-13 RCSB 
A1ARJ "Initial release"  2025-04-02 RCSB 
# 
