data_A1L5I
# 
_chem_comp.id                                    A1L5I 
_chem_comp.name                                  "[(2~{S})-2-[(~{E})-octadec-9-enoyl]oxy-3-oxidanyl-propyl] octadec-9-enoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H72 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-05 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        620.986 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L5I 
_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        ? 
_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 
A1L5I C21 C1  C 0 1 N N N N N N ? ? ? 0.619   2.750  0.103  C21 A1L5I 1   
A1L5I C22 C2  C 0 1 N N S N N N ? ? ? -0.687  2.978  0.866  C22 A1L5I 2   
A1L5I C26 C3  C 0 1 N N N N N N ? ? ? -2.749  1.793  1.026  C26 A1L5I 3   
A1L5I C28 C4  C 0 1 N N N N N N ? ? ? -5.053  0.889  1.179  C28 A1L5I 4   
A1L5I C01 C5  C 0 1 N N N N N N ? ? ? 2.678   1.573  0.340  C01 A1L5I 5   
A1L5I C02 C6  C 0 1 N N N N N N ? ? ? 3.629   0.671  1.084  C02 A1L5I 6   
A1L5I C03 C7  C 0 1 N N N N N N ? ? ? 4.907   0.490  0.262  C03 A1L5I 7   
A1L5I C04 C8  C 0 1 N N N N N N ? ? ? 5.873   -0.426 1.017  C04 A1L5I 8   
A1L5I C05 C9  C 0 1 N N N N N N ? ? ? 7.151   -0.607 0.195  C05 A1L5I 9   
A1L5I C06 C10 C 0 1 N N N N N N ? ? ? 8.117   -1.523 0.950  C06 A1L5I 10  
A1L5I O19 O1  O 0 1 N N N N N N ? ? ? 2.990   2.025  -0.736 O19 A1L5I 11  
A1L5I O20 O2  O 0 1 N N N N N N ? ? ? 1.484   1.875  0.874  O20 A1L5I 12  
A1L5I C23 C11 C 0 1 N N N N N N ? ? ? -0.374  3.509  2.266  C23 A1L5I 13  
A1L5I O24 O3  O 0 1 N N N N N N ? ? ? 0.523   2.614  2.926  O24 A1L5I 14  
A1L5I O25 O4  O 0 1 N N N N N N ? ? ? -1.409  1.723  0.975  O25 A1L5I 15  
A1L5I C27 C12 C 0 1 N N N N N N ? ? ? -3.566  0.531  1.140  C27 A1L5I 16  
A1L5I C29 C13 C 0 1 N N N N N N ? ? ? -5.882  -0.392 1.295  C29 A1L5I 17  
A1L5I C30 C14 C 0 1 N N N N N N ? ? ? -7.369  -0.035 1.334  C30 A1L5I 18  
A1L5I C31 C15 C 0 1 N N N N N N ? ? ? -8.198  -1.315 1.449  C31 A1L5I 19  
A1L5I C32 C16 C 0 1 N N N N N N ? ? ? -9.686  -0.958 1.489  C32 A1L5I 20  
A1L5I C33 C17 C 0 1 N N N N N N ? ? ? -10.515 -2.239 1.604  C33 A1L5I 21  
A1L5I C34 C18 C 0 1 N N N N N N ? ? ? -11.980 -1.887 1.643  C34 A1L5I 22  
A1L5I C35 C19 C 0 1 N N N N N N ? ? ? -12.805 -2.424 0.779  C35 A1L5I 23  
A1L5I C36 C20 C 0 1 N N N N N N ? ? ? -14.270 -2.072 0.818  C36 A1L5I 24  
A1L5I C37 C21 C 0 1 N N N N N N ? ? ? -14.708 -1.560 -0.556 C37 A1L5I 25  
A1L5I C38 C22 C 0 1 N N N N N N ? ? ? -16.195 -1.203 -0.517 C38 A1L5I 26  
A1L5I C39 C23 C 0 1 N N N N N N ? ? ? -16.633 -0.691 -1.890 C39 A1L5I 27  
A1L5I C40 C24 C 0 1 N N N N N N ? ? ? -18.120 -0.333 -1.851 C40 A1L5I 28  
A1L5I C41 C25 C 0 1 N N N N N N ? ? ? -18.558 0.179  -3.225 C41 A1L5I 29  
A1L5I O42 O5  O 0 1 N N N N N N ? ? ? -3.300  2.867  0.981  O42 A1L5I 30  
A1L5I C43 C26 C 0 1 N N N N N N ? ? ? -20.045 0.536  -3.186 C43 A1L5I 31  
A1L5I H1  H1  H 0 1 N N N N N N ? ? ? 0.401   2.288  -0.860 H1  A1L5I 32  
A1L5I H2  H2  H 0 1 N N N N N N ? ? ? 1.118   3.705  -0.057 H2  A1L5I 33  
A1L5I H3  H3  H 0 1 N N N N N N ? ? ? -1.299  3.703  0.330  H3  A1L5I 34  
A1L5I H4  H4  H 0 1 N N N N N N ? ? ? -5.250  1.528  2.040  H4  A1L5I 35  
A1L5I H5  H5  H 0 1 N N N N N N ? ? ? -5.324  1.416  0.265  H5  A1L5I 36  
A1L5I H6  H6  H 0 1 N N N N N N ? ? ? 3.876   1.118  2.047  H6  A1L5I 37  
A1L5I H7  H7  H 0 1 N N N N N N ? ? ? 3.159   -0.300 1.243  H7  A1L5I 38  
A1L5I H8  H8  H 0 1 N N N N N N ? ? ? 4.660   0.043  -0.701 H8  A1L5I 39  
A1L5I H9  H9  H 0 1 N N N N N N ? ? ? 5.377   1.461  0.103  H9  A1L5I 40  
A1L5I H10 H10 H 0 1 N N N N N N ? ? ? 6.120   0.021  1.980  H10 A1L5I 41  
A1L5I H11 H11 H 0 1 N N N N N N ? ? ? 5.403   -1.397 1.176  H11 A1L5I 42  
A1L5I H12 H12 H 0 1 N N N N N N ? ? ? 6.904   -1.054 -0.768 H12 A1L5I 43  
A1L5I H13 H13 H 0 1 N N N N N N ? ? ? 7.621   0.364  0.036  H13 A1L5I 44  
A1L5I H14 H14 H 0 1 N N N N N N ? ? ? 8.364   -1.076 1.913  H14 A1L5I 45  
A1L5I H15 H15 H 0 1 N N N N N N ? ? ? 7.647   -2.493 1.109  H15 A1L5I 46  
A1L5I H17 H17 H 0 1 N N N N N N ? ? ? 0.089   4.493  2.186  H17 A1L5I 47  
A1L5I H18 H18 H 0 1 N N N N N N ? ? ? -1.297  3.588  2.840  H18 A1L5I 48  
A1L5I H19 H19 H 0 1 N N N N N N ? ? ? 0.766   2.889  3.821  H19 A1L5I 49  
A1L5I H20 H20 H 0 1 N N N N N N ? ? ? -3.368  -0.108 0.280  H20 A1L5I 50  
A1L5I H21 H21 H 0 1 N N N N N N ? ? ? -3.294  0.004  2.055  H21 A1L5I 51  
A1L5I H22 H22 H 0 1 N N N N N N ? ? ? -5.685  -1.031 0.435  H22 A1L5I 52  
A1L5I H23 H23 H 0 1 N N N N N N ? ? ? -5.611  -0.919 2.209  H23 A1L5I 53  
A1L5I H24 H24 H 0 1 N N N N N N ? ? ? -7.567  0.605  2.194  H24 A1L5I 54  
A1L5I H25 H25 H 0 1 N N N N N N ? ? ? -7.640  0.493  0.419  H25 A1L5I 55  
A1L5I H26 H26 H 0 1 N N N N N N ? ? ? -8.001  -1.955 0.589  H26 A1L5I 56  
A1L5I H27 H27 H 0 1 N N N N N N ? ? ? -7.927  -1.843 2.364  H27 A1L5I 57  
A1L5I H28 H28 H 0 1 N N N N N N ? ? ? -9.883  -0.319 2.349  H28 A1L5I 58  
A1L5I H29 H29 H 0 1 N N N N N N ? ? ? -9.957  -0.431 0.574  H29 A1L5I 59  
A1L5I H30 H30 H 0 1 N N N N N N ? ? ? -10.317 -2.878 0.744  H30 A1L5I 60  
A1L5I H31 H31 H 0 1 N N N N N N ? ? ? -10.244 -2.766 2.519  H31 A1L5I 61  
A1L5I H32 H32 H 0 1 N N N N N N ? ? ? -12.349 -1.192 2.382  H32 A1L5I 62  
A1L5I H33 H33 H 0 1 N N N N N N ? ? ? -12.436 -3.119 0.039  H33 A1L5I 63  
A1L5I H34 H34 H 0 1 N N N N N N ? ? ? -14.850 -2.958 1.077  H34 A1L5I 64  
A1L5I H35 H35 H 0 1 N N N N N N ? ? ? -14.438 -1.297 1.565  H35 A1L5I 65  
A1L5I H36 H36 H 0 1 N N N N N N ? ? ? -14.128 -0.674 -0.815 H36 A1L5I 66  
A1L5I H37 H37 H 0 1 N N N N N N ? ? ? -14.540 -2.335 -1.303 H37 A1L5I 67  
A1L5I H38 H38 H 0 1 N N N N N N ? ? ? -16.775 -2.089 -0.258 H38 A1L5I 68  
A1L5I H39 H39 H 0 1 N N N N N N ? ? ? -16.363 -0.427 0.231  H39 A1L5I 69  
A1L5I H40 H40 H 0 1 N N N N N N ? ? ? -16.053 0.195  -2.149 H40 A1L5I 70  
A1L5I H41 H41 H 0 1 N N N N N N ? ? ? -16.465 -1.466 -2.638 H41 A1L5I 71  
A1L5I H42 H42 H 0 1 N N N N N N ? ? ? -18.700 -1.219 -1.592 H42 A1L5I 72  
A1L5I H43 H43 H 0 1 N N N N N N ? ? ? -18.288 0.442  -1.104 H43 A1L5I 73  
A1L5I H44 H44 H 0 1 N N N N N N ? ? ? -17.978 1.065  -3.484 H44 A1L5I 74  
A1L5I H45 H45 H 0 1 N N N N N N ? ? ? -18.390 -0.596 -3.972 H45 A1L5I 75  
A1L5I H46 H46 H 0 1 N N N N N N ? ? ? -20.625 -0.350 -2.927 H46 A1L5I 76  
A1L5I H47 H47 H 0 1 N N N N N N ? ? ? -20.213 1.312  -2.438 H47 A1L5I 77  
A1L5I C44 C27 C 0 1 N N N N N N ? ? ? -20.483 1.048  -4.559 C1  A1L5I 78  
A1L5I C2  C28 C 0 1 N N N N N N ? ? ? 9.395   -1.704 0.128  C2  A1L5I 79  
A1L5I C3  C29 C 0 1 N N N N N N ? ? ? 10.361  -2.620 0.883  C3  A1L5I 80  
A1L5I C4  C30 C 0 1 N N N N N N ? ? ? 11.620  -2.798 0.074  C4  A1L5I 81  
A1L5I C5  C31 C 0 1 N N N N N N ? ? ? 12.784  -2.522 0.605  C5  A1L5I 82  
A1L5I C6  C32 C 0 1 N N N N N N ? ? ? 14.043  -2.700 -0.204 C6  A1L5I 83  
A1L5I C7  C33 C 0 1 N N N N N N ? ? ? 14.831  -1.388 -0.217 C7  A1L5I 84  
A1L5I C8  C34 C 0 1 N N N N N N ? ? ? 16.109  -1.569 -1.039 C8  A1L5I 85  
A1L5I C9  C35 C 0 1 N N N N N N ? ? ? 16.896  -0.257 -1.052 C9  A1L5I 86  
A1L5I C10 C36 C 0 1 N N N N N N ? ? ? 18.174  -0.438 -1.873 C10 A1L5I 87  
A1L5I C11 C37 C 0 1 N N N N N N ? ? ? 18.962  0.874  -1.887 C11 A1L5I 88  
A1L5I C12 C38 C 0 1 N N N N N N ? ? ? 20.240  0.693  -2.708 C12 A1L5I 89  
A1L5I C13 C39 C 0 1 N N N N N N ? ? ? 21.027  2.005  -2.722 C13 A1L5I 90  
A1L5I H16 H16 H 0 1 N N N N N N ? ? ? -19.903 1.934  -4.818 H16 A1L5I 91  
A1L5I H48 H48 H 0 1 N N N N N N ? ? ? -20.315 0.273  -5.307 H48 A1L5I 92  
A1L5I H49 H49 H 0 1 N N N N N N ? ? ? -21.543 1.303  -4.531 H49 A1L5I 93  
A1L5I H50 H50 H 0 1 N N N N N N ? ? ? 9.148   -2.151 -0.835 H50 A1L5I 94  
A1L5I H51 H51 H 0 1 N N N N N N ? ? ? 9.865   -0.733 -0.031 H51 A1L5I 95  
A1L5I H52 H52 H 0 1 N N N N N N ? ? ? 10.608  -2.173 1.846  H52 A1L5I 96  
A1L5I H53 H53 H 0 1 N N N N N N ? ? ? 9.891   -3.591 1.042  H53 A1L5I 97  
A1L5I H54 H54 H 0 1 N N N N N N ? ? ? 11.561  -3.154 -0.945 H54 A1L5I 98  
A1L5I H55 H55 H 0 1 N N N N N N ? ? ? 12.843  -2.166 1.623  H55 A1L5I 99  
A1L5I H56 H56 H 0 1 N N N N N N ? ? ? 14.654  -3.485 0.242  H56 A1L5I 100 
A1L5I H57 H57 H 0 1 N N N N N N ? ? ? 13.783  -2.977 -1.225 H57 A1L5I 101 
A1L5I H58 H58 H 0 1 N N N N N N ? ? ? 14.220  -0.602 -0.663 H58 A1L5I 102 
A1L5I H59 H59 H 0 1 N N N N N N ? ? ? 15.091  -1.110 0.804  H59 A1L5I 103 
A1L5I H60 H60 H 0 1 N N N N N N ? ? ? 16.719  -2.354 -0.593 H60 A1L5I 104 
A1L5I H61 H61 H 0 1 N N N N N N ? ? ? 15.848  -1.847 -2.060 H61 A1L5I 105 
A1L5I H62 H62 H 0 1 N N N N N N ? ? ? 16.286  0.529  -1.498 H62 A1L5I 106 
A1L5I H63 H63 H 0 1 N N N N N N ? ? ? 17.157  0.021  -0.031 H63 A1L5I 107 
A1L5I H64 H64 H 0 1 N N N N N N ? ? ? 18.785  -1.223 -1.428 H64 A1L5I 108 
A1L5I H65 H65 H 0 1 N N N N N N ? ? ? 17.914  -0.716 -2.895 H65 A1L5I 109 
A1L5I H66 H66 H 0 1 N N N N N N ? ? ? 18.351  1.660  -2.333 H66 A1L5I 110 
A1L5I H67 H67 H 0 1 N N N N N N ? ? ? 19.222  1.152  -0.866 H67 A1L5I 111 
A1L5I H68 H68 H 0 1 N N N N N N ? ? ? 20.850  -0.092 -2.263 H68 A1L5I 112 
A1L5I H69 H69 H 0 1 N N N N N N ? ? ? 19.979  0.415  -3.730 H69 A1L5I 113 
A1L5I H70 H70 H 0 1 N N N N N N ? ? ? 21.938  1.876  -3.307 H70 A1L5I 114 
A1L5I H71 H71 H 0 1 N N N N N N ? ? ? 20.417  2.790  -3.168 H71 A1L5I 115 
A1L5I H72 H72 H 0 1 N N N N N N ? ? ? 21.288  2.283  -1.701 H72 A1L5I 116 
# 
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 
A1L5I O24 C23 SING N N 1   
A1L5I C23 C22 SING N N 2   
A1L5I C22 C21 SING N N 3   
A1L5I C22 O25 SING N N 4   
A1L5I C21 O20 SING N N 5   
A1L5I O42 C26 DOUB N N 6   
A1L5I O25 C26 SING N N 7   
A1L5I C26 C27 SING N N 8   
A1L5I O20 C01 SING N N 9   
A1L5I O19 C01 DOUB N N 10  
A1L5I C01 C02 SING N N 11  
A1L5I C27 C28 SING N N 12  
A1L5I C28 C29 SING N N 13  
A1L5I C02 C03 SING N N 14  
A1L5I C03 C04 SING N N 15  
A1L5I C29 C30 SING N N 16  
A1L5I C30 C31 SING N N 17  
A1L5I C04 C05 SING N N 18  
A1L5I C05 C06 SING N N 19  
A1L5I C31 C32 SING N N 20  
A1L5I C32 C33 SING N N 21  
A1L5I C33 C34 SING N N 22  
A1L5I C34 C35 DOUB N E 23  
A1L5I C35 C36 SING N N 24  
A1L5I C36 C37 SING N N 25  
A1L5I C37 C38 SING N N 26  
A1L5I C38 C39 SING N N 27  
A1L5I C40 C39 SING N N 28  
A1L5I C40 C41 SING N N 29  
A1L5I C41 C43 SING N N 30  
A1L5I C21 H1  SING N N 31  
A1L5I C21 H2  SING N N 32  
A1L5I C22 H3  SING N N 33  
A1L5I C28 H4  SING N N 34  
A1L5I C28 H5  SING N N 35  
A1L5I C02 H6  SING N N 36  
A1L5I C02 H7  SING N N 37  
A1L5I C03 H8  SING N N 38  
A1L5I C03 H9  SING N N 39  
A1L5I C04 H10 SING N N 40  
A1L5I C04 H11 SING N N 41  
A1L5I C05 H12 SING N N 42  
A1L5I C05 H13 SING N N 43  
A1L5I C06 H14 SING N N 44  
A1L5I C06 H15 SING N N 45  
A1L5I C23 H17 SING N N 46  
A1L5I C23 H18 SING N N 47  
A1L5I O24 H19 SING N N 48  
A1L5I C27 H20 SING N N 49  
A1L5I C27 H21 SING N N 50  
A1L5I C29 H22 SING N N 51  
A1L5I C29 H23 SING N N 52  
A1L5I C30 H24 SING N N 53  
A1L5I C30 H25 SING N N 54  
A1L5I C31 H26 SING N N 55  
A1L5I C31 H27 SING N N 56  
A1L5I C32 H28 SING N N 57  
A1L5I C32 H29 SING N N 58  
A1L5I C33 H30 SING N N 59  
A1L5I C33 H31 SING N N 60  
A1L5I C34 H32 SING N N 61  
A1L5I C35 H33 SING N N 62  
A1L5I C36 H34 SING N N 63  
A1L5I C36 H35 SING N N 64  
A1L5I C37 H36 SING N N 65  
A1L5I C37 H37 SING N N 66  
A1L5I C38 H38 SING N N 67  
A1L5I C38 H39 SING N N 68  
A1L5I C39 H40 SING N N 69  
A1L5I C39 H41 SING N N 70  
A1L5I C40 H42 SING N N 71  
A1L5I C40 H43 SING N N 72  
A1L5I C41 H44 SING N N 73  
A1L5I C41 H45 SING N N 74  
A1L5I C43 H46 SING N N 75  
A1L5I C43 H47 SING N N 76  
A1L5I C43 C44 SING N N 77  
A1L5I C06 C2  SING N N 78  
A1L5I C2  C3  SING N N 79  
A1L5I C3  C4  SING N N 80  
A1L5I C4  C5  DOUB N N 81  
A1L5I C5  C6  SING N N 82  
A1L5I C6  C7  SING N N 83  
A1L5I C7  C8  SING N N 84  
A1L5I C8  C9  SING N N 85  
A1L5I C9  C10 SING N N 86  
A1L5I C10 C11 SING N N 87  
A1L5I C11 C12 SING N N 88  
A1L5I C12 C13 SING N N 89  
A1L5I C44 H16 SING N N 90  
A1L5I C44 H48 SING N N 91  
A1L5I C44 H49 SING N N 92  
A1L5I C2  H50 SING N N 93  
A1L5I C2  H51 SING N N 94  
A1L5I C3  H52 SING N N 95  
A1L5I C3  H53 SING N N 96  
A1L5I C4  H54 SING N N 97  
A1L5I C5  H55 SING N N 98  
A1L5I C6  H56 SING N N 99  
A1L5I C6  H57 SING N N 100 
A1L5I C7  H58 SING N N 101 
A1L5I C7  H59 SING N N 102 
A1L5I C8  H60 SING N N 103 
A1L5I C8  H61 SING N N 104 
A1L5I C9  H62 SING N N 105 
A1L5I C9  H63 SING N N 106 
A1L5I C10 H64 SING N N 107 
A1L5I C10 H65 SING N N 108 
A1L5I C11 H66 SING N N 109 
A1L5I C11 H67 SING N N 110 
A1L5I C12 H68 SING N N 111 
A1L5I C12 H69 SING N N 112 
A1L5I C13 H70 SING N N 113 
A1L5I C13 H71 SING N N 114 
A1L5I C13 H72 SING N N 115 
# 
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 
A1L5I InChI            InChI                1.06  "InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17?,20-18+/t37-/m0/s1" 
A1L5I InChIKey         InChI                1.06  AFSHUZFNMVJNKX-SKNMGDSLSA-N                                                                                                                                                                                
A1L5I SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C\CCCCCCCC"                                                                                                                                             
A1L5I SMILES           CACTVS               3.385 "CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                
A1L5I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C/CCCCCCCC"                                                                                                                                             
A1L5I SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L5I 
_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})-2-[(~{E})-octadec-9-enoyl]oxy-3-oxidanyl-propyl] 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 
A1L5I "Create component"   2024-11-05 PDBJ 
A1L5I "Modify coordinates" 2025-06-27 RCSB 
A1L5I "Initial release"    2025-07-02 RCSB 
# 
