data_A1L8M
# 
_chem_comp.id                                    A1L8M 
_chem_comp.name                                  "[(2S)-1-oxidanyl-3-[(E)-tetradec-9-enoyl]oxy-propan-2-yl] (Z)-pentadec-9-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H58 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-07 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        522.800 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8M 
_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        7WDB 
_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 
A1L8M C1  C1  C 0 1 N N N N N N 145.459 165.675 174.334 0.112   4.586  0.633  C1  A1L8M 1  
A1L8M C2  C2  C 0 1 N N S N N N 144.922 165.811 172.931 -0.221  3.771  -0.619 C2  A1L8M 2  
A1L8M C3  C3  C 0 1 N N N N N N 145.025 164.470 172.246 1.074   3.261  -1.255 C3  A1L8M 3  
A1L8M C11 C4  C 0 1 N N N N N N 145.410 165.132 169.917 3.010   2.002  -0.669 C11 A1L8M 4  
A1L8M C12 C5  C 0 1 N N N N N N 144.930 165.441 168.536 3.859   1.219  0.299  C12 A1L8M 5  
A1L8M C13 C6  C 0 1 N N N N N N 146.137 165.585 167.628 5.131   0.744  -0.405 C13 A1L8M 6  
A1L8M C14 C7  C 0 1 N N N N N N 145.732 165.590 166.164 5.993   -0.050 0.578  C14 A1L8M 7  
A1L8M O3P O1  O 0 1 N N N N N N 144.703 164.670 174.984 0.909   3.795  1.517  O3P A1L8M 8  
A1L8M O2  O2  O 0 1 N N N N N N 143.559 166.150 173.026 -1.058  2.642  -0.253 O2  A1L8M 9  
A1L8M C31 C8  C 0 1 N N N N N N 143.151 167.232 172.172 -2.386  2.836  -0.274 C31 A1L8M 10 
A1L8M O31 O3  O 0 1 N N N N N N 143.919 167.673 171.355 -2.834  3.914  -0.588 O31 A1L8M 11 
A1L8M C32 C9  C 0 1 N N N N N N 141.767 167.795 172.301 -3.318  1.711  0.093  C32 A1L8M 12 
A1L8M C33 C10 C 0 1 N N N N N N 140.973 167.437 171.063 -4.766  2.192  -0.011 C33 A1L8M 13 
A1L8M C34 C11 C 0 1 N N N N N N 140.726 165.950 170.951 -5.712  1.049  0.362  C34 A1L8M 14 
A1L8M C35 C12 C 0 1 N N N N N N 140.109 165.661 169.599 -7.160  1.531  0.257  C35 A1L8M 15 
A1L8M C36 C13 C 0 1 N N N N N N 141.167 165.170 168.636 -8.106  0.388  0.630  C36 A1L8M 16 
A1L8M C37 C14 C 0 1 N N N N N N 140.715 165.316 167.200 -9.555  0.870  0.526  C37 A1L8M 17 
A1L8M C38 C15 C 0 1 N N N N N N 141.267 164.171 166.378 -10.501 -0.273 0.899  C38 A1L8M 18 
A1L8M C39 C16 C 0 1 N N N N N N 141.750 164.660 165.042 -11.927 0.201  0.796  C39 A1L8M 19 
A1L8M C40 C17 C 0 1 N N N N N N 142.374 163.811 164.236 -12.794 -0.479 0.087  C40 A1L8M 20 
A1L8M C41 C18 C 0 1 N N N N N N 142.576 162.390 164.683 -12.414 -1.820 -0.484 C41 A1L8M 21 
A1L8M C42 C19 C 0 1 N N N N N N 142.952 161.538 163.488 -13.445 -2.867 -0.058 C42 A1L8M 22 
A1L8M C43 C20 C 0 1 N N N N N N 142.904 160.061 163.833 -13.059 -4.229 -0.638 C43 A1L8M 23 
A1L8M C44 C21 C 0 1 N N N N N N 142.875 159.239 162.557 -14.090 -5.276 -0.212 C44 A1L8M 24 
A1L8M C45 C22 C 0 1 N N N N N N 142.042 157.977 162.709 -13.703 -6.638 -0.791 C45 A1L8M 25 
A1L8M O3  O4  O 0 1 N N N N N N 144.549 164.585 170.923 1.839   2.520  -0.269 O3  A1L8M 26 
A1L8M O11 O5  O 0 1 N N N N N N 146.547 165.327 170.222 3.384   2.162  -1.807 O11 A1L8M 27 
A1L8M C15 C23 C 0 1 N N N N N N 146.948 165.846 165.297 7.265   -0.525 -0.127 C15 A1L8M 28 
A1L8M C16 C24 C 0 1 N N N N N N 146.655 165.776 163.810 8.127   -1.319 0.857  C16 A1L8M 29 
A1L8M C17 C25 C 0 1 N N N N N N 147.924 166.104 163.032 9.399   -1.795 0.152  C17 A1L8M 30 
A1L8M C18 C26 C 0 1 N N N N N N 147.876 165.657 161.575 10.260  -2.589 1.136  C18 A1L8M 31 
A1L8M C19 C27 C 0 1 N N N N N N 149.126 166.168 160.897 11.513  -3.057 0.441  C19 A1L8M 32 
A1L8M C20 C28 C 0 1 N N N N N N 149.652 165.587 159.824 12.688  -2.765 0.942  C20 A1L8M 33 
A1L8M C21 C29 C 0 1 N N N N N N 150.904 166.183 159.225 13.941  -3.233 0.248  C21 A1L8M 34 
A1L8M C22 C30 C 0 1 N N N N N N 151.785 165.083 158.651 14.846  -2.032 -0.035 C22 A1L8M 35 
A1L8M C23 C31 C 0 1 N N N N N N 153.229 165.528 158.491 16.118  -2.508 -0.740 C23 A1L8M 36 
A1L8M C24 C32 C 0 1 N N N N N N 154.130 164.369 158.086 17.024  -1.307 -1.023 C24 A1L8M 37 
A1L8M H1  H1  H 0 1 N N N N N N 146.520 165.386 174.304 0.665   5.481  0.347  H1  A1L8M 38 
A1L8M H2  H2  H 0 1 N N N N N N 145.354 166.630 174.870 -0.811  4.874  1.135  H2  A1L8M 39 
A1L8M H3  H3  H 0 1 N N N N N N 145.494 166.568 172.375 -0.752  4.402  -1.332 H3  A1L8M 40 
A1L8M H4  H4  H 0 1 N N N N N N 144.420 163.731 172.792 0.834   2.608  -2.094 H4  A1L8M 41 
A1L8M H5  H5  H 0 1 N N N N N N 146.076 164.144 172.232 1.662   4.108  -1.610 H5  A1L8M 42 
A1L8M H6  H6  H 0 1 N N N N N N 144.357 166.380 168.544 4.127   1.855  1.143  H6  A1L8M 43 
A1L8M H7  H7  H 0 1 N N N N N N 144.289 164.623 168.174 3.299   0.356  0.659  H7  A1L8M 44 
A1L8M H8  H8  H 0 1 N N N N N N 146.822 164.743 167.807 4.863   0.108  -1.249 H8  A1L8M 45 
A1L8M H9  H9  H 0 1 N N N N N N 146.649 166.530 167.861 5.692   1.607  -0.765 H9  A1L8M 46 
A1L8M H10 H10 H 0 1 N N N N N N 144.988 166.382 165.993 6.261   0.586  1.422  H10 A1L8M 47 
A1L8M H11 H11 H 0 1 N N N N N N 145.295 164.615 165.902 5.432   -0.913 0.938  H11 A1L8M 48 
A1L8M H12 H12 H 0 1 N N N N N N 145.019 164.561 175.873 1.158   4.249  2.334  H12 A1L8M 49 
A1L8M H13 H13 H 0 1 N N N N N N 141.822 168.889 172.401 -3.163  0.874  -0.588 H13 A1L8M 50 
A1L8M H14 H14 H 0 1 N N N N N N 141.277 167.370 173.189 -3.115  1.390  1.115  H14 A1L8M 51 
A1L8M H15 H15 H 0 1 N N N N N N 141.531 167.771 170.176 -4.921  3.029  0.670  H15 A1L8M 52 
A1L8M H16 H16 H 0 1 N N N N N N 140.003 167.955 171.102 -4.969  2.513  -1.033 H16 A1L8M 53 
A1L8M H17 H17 H 0 1 N N N N N N 140.039 165.628 171.748 -5.557  0.213  -0.319 H17 A1L8M 54 
A1L8M H18 H18 H 0 1 N N N N N N 141.679 165.408 171.047 -5.509  0.728  1.383  H18 A1L8M 55 
A1L8M H19 H19 H 0 1 N N N N N N 139.656 166.581 169.202 -7.315  2.368  0.938  H19 A1L8M 56 
A1L8M H20 H20 H 0 1 N N N N N N 139.333 164.889 169.711 -7.364  1.852  -0.765 H20 A1L8M 57 
A1L8M H21 H21 H 0 1 N N N N N N 141.373 164.109 168.841 -7.952  -0.449 -0.051 H21 A1L8M 58 
A1L8M H22 H22 H 0 1 N N N N N N 142.086 165.757 168.784 -7.903  0.067  1.652  H22 A1L8M 59 
A1L8M H23 H23 H 0 1 N N N N N N 141.084 166.270 166.795 -9.710  1.707  1.207  H23 A1L8M 60 
A1L8M H24 H24 H 0 1 N N N N N N 139.616 165.301 167.158 -9.758  1.191  -0.496 H24 A1L8M 61 
A1L8M H25 H25 H 0 1 N N N N N N 140.475 163.423 166.224 -10.346 -1.110 0.217  H25 A1L8M 62 
A1L8M H26 H26 H 0 1 N N N N N N 142.107 163.710 166.919 -10.298 -0.594 1.920  H26 A1L8M 63 
A1L8M H27 H27 H 0 1 N N N N N N 141.592 165.686 164.743 -12.235 1.102  1.306  H27 A1L8M 64 
A1L8M H28 H28 H 0 1 N N N N N N 142.732 164.137 163.271 -13.782 -0.078 -0.088 H28 A1L8M 65 
A1L8M H29 H29 H 0 1 N N N N N N 141.645 162.009 165.128 -12.388 -1.758 -1.572 H29 A1L8M 66 
A1L8M H30 H30 H 0 1 N N N N N N 143.382 162.351 165.430 -11.430 -2.107 -0.113 H30 A1L8M 67 
A1L8M H31 H31 H 0 1 N N N N N N 143.971 161.799 163.167 -13.471 -2.929 1.030  H31 A1L8M 68 
A1L8M H32 H32 H 0 1 N N N N N N 142.247 161.738 162.668 -14.429 -2.580 -0.429 H32 A1L8M 69 
A1L8M H33 H33 H 0 1 N N N N N N 141.999 159.852 164.423 -13.033 -4.167 -1.726 H33 A1L8M 70 
A1L8M H34 H34 H 0 1 N N N N N N 143.795 159.793 164.420 -12.075 -4.516 -0.267 H34 A1L8M 71 
A1L8M H35 H35 H 0 1 N N N N N N 143.905 158.955 162.295 -14.116 -5.338 0.876  H35 A1L8M 72 
A1L8M H36 H36 H 0 1 N N N N N N 142.447 159.852 161.750 -15.074 -4.989 -0.583 H36 A1L8M 73 
A1L8M H37 H37 H 0 1 N N N N N N 142.050 157.416 161.763 -14.438 -7.384 -0.488 H37 A1L8M 74 
A1L8M H38 H38 H 0 1 N N N N N N 142.465 157.353 163.509 -13.677 -6.576 -1.879 H38 A1L8M 75 
A1L8M H39 H39 H 0 1 N N N N N N 141.007 158.249 162.965 -12.720 -6.925 -0.420 H39 A1L8M 76 
A1L8M H40 H40 H 0 1 N N N N N N 147.712 165.092 165.537 6.997   -1.161 -0.970 H40 A1L8M 77 
A1L8M H41 H41 H 0 1 N N N N N N 147.336 166.849 165.529 7.825   0.338  -0.486 H41 A1L8M 78 
A1L8M H42 H42 H 0 1 N N N N N N 145.869 166.503 163.555 8.395   -0.683 1.701  H42 A1L8M 79 
A1L8M H43 H43 H 0 1 N N N N N N 146.316 164.763 163.549 7.566   -2.183 1.216  H43 A1L8M 80 
A1L8M H44 H44 H 0 1 N N N N N N 148.772 165.604 163.522 9.131   -2.431 -0.692 H44 A1L8M 81 
A1L8M H45 H45 H 0 1 N N N N N N 148.076 167.193 163.057 9.959   -0.932 -0.207 H45 A1L8M 82 
A1L8M H46 H46 H 0 1 N N N N N N 146.985 166.076 161.084 10.529  -1.953 1.979  H46 A1L8M 83 
A1L8M H47 H47 H 0 1 N N N N N N 147.843 164.559 161.521 9.700   -3.452 1.495  H47 A1L8M 84 
A1L8M H48 H48 H 0 1 N N N N N N 149.613 167.043 161.302 11.443  -3.634 -0.469 H48 A1L8M 85 
A1L8M H49 H49 H 0 1 N N N N N N 149.195 164.710 159.391 12.759  -2.188 1.853  H49 A1L8M 86 
A1L8M H50 H50 H 0 1 N N N N N N 151.459 166.723 160.006 14.467  -3.942 0.887  H50 A1L8M 87 
A1L8M H51 H51 H 0 1 N N N N N N 150.626 166.882 158.423 13.676  -3.718 -0.692 H51 A1L8M 88 
A1L8M H52 H52 H 0 1 N N N N N N 151.392 164.793 157.665 14.320  -1.323 -0.674 H52 A1L8M 89 
A1L8M H53 H53 H 0 1 N N N N N N 151.755 164.216 159.327 15.111  -1.548 0.905  H53 A1L8M 90 
A1L8M H54 H54 H 0 1 N N N N N N 153.584 165.939 159.447 16.644  -3.217 -0.101 H54 A1L8M 91 
A1L8M H55 H55 H 0 1 N N N N N N 153.279 166.307 157.716 15.853  -2.992 -1.680 H55 A1L8M 92 
A1L8M H56 H56 H 0 1 N N N N N N 155.164 164.728 157.980 17.930  -1.646 -1.525 H56 A1L8M 93 
A1L8M H57 H57 H 0 1 N N N N N N 154.091 163.587 158.859 16.497  -0.598 -1.662 H57 A1L8M 94 
A1L8M H58 H58 H 0 1 N N N N N N 153.786 163.955 157.127 17.288  -0.822 -0.083 H58 A1L8M 95 
# 
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 
A1L8M C24 C23 SING N N 1  
A1L8M C23 C22 SING N N 2  
A1L8M C22 C21 SING N N 3  
A1L8M C21 C20 SING N N 4  
A1L8M C20 C19 DOUB N E 5  
A1L8M C19 C18 SING N N 6  
A1L8M C18 C17 SING N N 7  
A1L8M C44 C45 SING N N 8  
A1L8M C44 C43 SING N N 9  
A1L8M C17 C16 SING N N 10 
A1L8M C42 C43 SING N N 11 
A1L8M C42 C41 SING N N 12 
A1L8M C16 C15 SING N N 13 
A1L8M C40 C41 SING N N 14 
A1L8M C40 C39 DOUB N Z 15 
A1L8M C39 C38 SING N N 16 
A1L8M C15 C14 SING N N 17 
A1L8M C14 C13 SING N N 18 
A1L8M C38 C37 SING N N 19 
A1L8M C37 C36 SING N N 20 
A1L8M C13 C12 SING N N 21 
A1L8M C12 C11 SING N N 22 
A1L8M C36 C35 SING N N 23 
A1L8M C35 C34 SING N N 24 
A1L8M C11 O11 DOUB N N 25 
A1L8M C11 O3  SING N N 26 
A1L8M O3  C3  SING N N 27 
A1L8M C34 C33 SING N N 28 
A1L8M C33 C32 SING N N 29 
A1L8M O31 C31 DOUB N N 30 
A1L8M C31 C32 SING N N 31 
A1L8M C31 O2  SING N N 32 
A1L8M C3  C2  SING N N 33 
A1L8M C2  O2  SING N N 34 
A1L8M C2  C1  SING N N 35 
A1L8M C1  O3P SING N N 36 
A1L8M C1  H1  SING N N 37 
A1L8M C1  H2  SING N N 38 
A1L8M C2  H3  SING N N 39 
A1L8M C3  H4  SING N N 40 
A1L8M C3  H5  SING N N 41 
A1L8M C12 H6  SING N N 42 
A1L8M C12 H7  SING N N 43 
A1L8M C13 H8  SING N N 44 
A1L8M C13 H9  SING N N 45 
A1L8M C14 H10 SING N N 46 
A1L8M C14 H11 SING N N 47 
A1L8M O3P H12 SING N N 48 
A1L8M C32 H13 SING N N 49 
A1L8M C32 H14 SING N N 50 
A1L8M C33 H15 SING N N 51 
A1L8M C33 H16 SING N N 52 
A1L8M C34 H17 SING N N 53 
A1L8M C34 H18 SING N N 54 
A1L8M C35 H19 SING N N 55 
A1L8M C35 H20 SING N N 56 
A1L8M C36 H21 SING N N 57 
A1L8M C36 H22 SING N N 58 
A1L8M C37 H23 SING N N 59 
A1L8M C37 H24 SING N N 60 
A1L8M C38 H25 SING N N 61 
A1L8M C38 H26 SING N N 62 
A1L8M C39 H27 SING N N 63 
A1L8M C40 H28 SING N N 64 
A1L8M C41 H29 SING N N 65 
A1L8M C41 H30 SING N N 66 
A1L8M C42 H31 SING N N 67 
A1L8M C42 H32 SING N N 68 
A1L8M C43 H33 SING N N 69 
A1L8M C43 H34 SING N N 70 
A1L8M C44 H35 SING N N 71 
A1L8M C44 H36 SING N N 72 
A1L8M C45 H37 SING N N 73 
A1L8M C45 H38 SING N N 74 
A1L8M C45 H39 SING N N 75 
A1L8M C15 H40 SING N N 76 
A1L8M C15 H41 SING N N 77 
A1L8M C16 H42 SING N N 78 
A1L8M C16 H43 SING N N 79 
A1L8M C17 H44 SING N N 80 
A1L8M C17 H45 SING N N 81 
A1L8M C18 H46 SING N N 82 
A1L8M C18 H47 SING N N 83 
A1L8M C19 H48 SING N N 84 
A1L8M C20 H49 SING N N 85 
A1L8M C21 H50 SING N N 86 
A1L8M C21 H51 SING N N 87 
A1L8M C22 H52 SING N N 88 
A1L8M C22 H53 SING N N 89 
A1L8M C23 H54 SING N N 90 
A1L8M C23 H55 SING N N 91 
A1L8M C24 H56 SING N N 92 
A1L8M C24 H57 SING N N 93 
A1L8M C24 H58 SING N N 94 
# 
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 
A1L8M InChI            InChI                1.06  "InChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,30,33H,3-9,14-29H2,1-2H3/b12-10+,13-11-/t30-/m0/s1" 
A1L8M InChIKey         InChI                1.06  BXDNXAULBWUASM-MBCKKLRHSA-N                                                                                                                                                          
A1L8M SMILES_CANONICAL CACTVS               3.385 "CCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCC"                                                                                                                           
A1L8M SMILES           CACTVS               3.385 "CCCCCC=CCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCC"                                                                                                                                 
A1L8M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCC"                                                                                                                           
A1L8M SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCC"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L8M 
_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})-1-oxidanyl-3-[(~{E})-tetradec-9-enoyl]oxy-propan-2-yl] (~{Z})-pentadec-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 
A1L8M "Create component" 2025-03-07 PDBJ 
A1L8M "Initial release"  2025-03-26 RCSB 
# 
