data_F57 # _chem_comp.id F57 _chem_comp.name "(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H61 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-01 _chem_comp.pdbx_modified_date 2018-03-02 _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 592.785 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F57 _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 6BMK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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.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 F57 C2I C1 C 0 1 N N N 7.070 -5.858 -10.764 19.636 -2.698 -0.898 C2I F57 1 F57 C2H C2 C 0 1 N N N 6.263 -5.882 -12.072 18.582 -1.661 -0.504 C2H F57 2 F57 C2G C3 C 0 1 N N N 6.791 -6.979 -13.007 17.185 -2.261 -0.682 C2G F57 3 F57 C2F C4 C 0 1 N N N 7.753 -6.389 -14.028 16.131 -1.224 -0.288 C2F F57 4 F57 C2E C5 C 0 1 N N N 6.988 -6.002 -15.286 14.735 -1.824 -0.465 C2E F57 5 F57 C2D C6 C 0 1 N N N 7.969 -5.306 -16.216 13.681 -0.787 -0.071 C2D F57 6 F57 C2C C7 C 0 1 N N N 7.419 -5.315 -17.638 12.285 -1.387 -0.248 C2C F57 7 F57 C2B C8 C 0 1 N N N 8.160 -6.360 -18.487 11.231 -0.350 0.146 C2B F57 8 F57 C2A C9 C 0 1 N N N 9.472 -5.772 -19.049 9.834 -0.949 -0.032 C2A F57 9 F57 C29 C10 C 0 1 N N N 9.711 -6.046 -20.547 8.780 0.087 0.362 C29 F57 10 F57 C28 C11 C 0 1 N N N 9.406 -7.499 -20.973 7.384 -0.512 0.185 C28 F57 11 F57 C27 C12 C 0 1 N N N 10.682 -8.326 -21.056 6.330 0.525 0.579 C27 F57 12 F57 C26 C13 C 0 1 N N N 10.366 -9.716 -21.600 4.933 -0.075 0.401 C26 F57 13 F57 C25 C14 C 0 1 N N N 11.069 -10.741 -20.708 3.879 0.962 0.795 C25 F57 14 F57 C24 C15 C 0 1 N N N 12.132 -11.493 -21.519 2.483 0.362 0.618 C24 F57 15 F57 C23 C16 C 0 1 N N N 12.985 -12.376 -20.591 1.429 1.399 1.012 C23 F57 16 F57 C22 C17 C 0 1 N N N 13.359 -13.677 -21.323 0.033 0.799 0.835 C22 F57 17 F57 C21 C18 C 0 1 N N N 14.632 -14.289 -20.727 -1.005 1.820 1.223 C21 F57 18 F57 O22 O1 O 0 1 N N N 14.706 -14.477 -19.516 -0.664 2.915 1.602 O22 F57 19 F57 O21 O2 O 0 1 N N N 15.676 -14.454 -21.614 -2.310 1.513 1.147 O21 F57 20 F57 C2 C19 C 0 1 N N R 16.385 -15.708 -21.931 -3.254 2.546 1.536 C2 F57 21 F57 C1 C20 C 0 1 N N N 16.940 -16.451 -20.695 -3.620 3.390 0.314 C1 F57 22 F57 O11 O3 O 0 1 N N N 17.337 -15.540 -19.665 -4.317 2.579 -0.634 O11 F57 23 F57 P P1 P 0 1 N N N 17.415 -16.010 -18.113 -4.854 3.142 -2.043 P F57 24 F57 O13 O4 O 0 1 N N N 15.948 -16.537 -17.731 -5.469 1.930 -2.906 O13 F57 25 F57 O12 O5 O 0 1 N N N 17.656 -14.806 -17.290 -5.995 4.247 -1.780 O12 F57 26 F57 O14 O6 O 0 1 N N N 18.347 -17.158 -18.024 -3.733 3.758 -2.788 O14 F57 27 F57 C3 C21 C 0 1 N N N 15.504 -16.676 -22.739 -4.517 1.894 2.103 C3 F57 28 F57 O31 O7 O 0 1 N N N 14.716 -15.976 -23.711 -5.183 1.140 1.056 O31 F57 29 F57 C31 C22 C 0 1 N N N 15.100 -16.169 -25.014 -6.316 0.503 1.392 C31 F57 30 F57 O32 O8 O 0 1 N N N 15.252 -17.274 -25.558 -6.737 0.573 2.522 O32 F57 31 F57 C32 C23 C 0 1 N N N 15.289 -14.857 -25.808 -7.063 -0.301 0.358 C32 F57 32 F57 C33 C24 C 0 1 N N N 14.140 -13.850 -25.603 -8.309 -0.919 0.996 C33 F57 33 F57 C34 C25 C 0 1 N N N 13.438 -13.593 -26.939 -9.067 -1.734 -0.054 C34 F57 34 F57 C35 C26 C 0 1 N N N 11.927 -13.451 -26.728 -10.313 -2.353 0.584 C35 F57 35 F57 C36 C27 C 0 1 N N N 11.163 -13.669 -28.039 -11.072 -3.168 -0.465 C36 F57 36 F57 C37 C28 C 0 1 N N N 9.781 -14.262 -27.806 -12.318 -3.787 0.172 C37 F57 37 F57 C38 C29 C 0 1 N N N 8.677 -13.189 -27.764 -13.076 -4.602 -0.877 C38 F57 38 F57 C39 C30 C 0 1 N N N 7.540 -13.579 -28.726 -14.322 -5.221 -0.240 C39 F57 39 F57 C3A C31 C 0 1 N N N 6.367 -14.246 -27.987 -15.080 -6.036 -1.289 C3A F57 40 F57 H1 H1 H 0 1 N N N 6.680 -5.068 -10.106 19.535 -3.578 -0.263 H1 F57 41 F57 H2 H2 H 0 1 N N N 6.980 -6.832 -10.260 19.493 -2.984 -1.940 H2 F57 42 F57 H3 H3 H 0 1 N N N 8.128 -5.658 -10.990 20.631 -2.271 -0.772 H3 F57 43 F57 H4 H4 H 0 1 N N N 6.353 -4.906 -12.571 18.725 -1.375 0.538 H4 F57 44 F57 H5 H5 H 0 1 N N N 5.206 -6.080 -11.842 18.683 -0.781 -1.140 H5 F57 45 F57 H6 H6 H 0 1 N N N 5.945 -7.445 -13.533 17.042 -2.546 -1.724 H6 F57 46 F57 H7 H7 H 0 1 N N N 7.316 -7.740 -12.412 17.084 -3.141 -0.047 H7 F57 47 F57 H8 H8 H 0 1 N N N 8.521 -7.135 -14.281 16.274 -0.938 0.754 H8 F57 48 F57 H9 H9 H 0 1 N N N 8.235 -5.496 -13.603 16.232 -0.344 -0.923 H9 F57 49 F57 H10 H10 H 0 1 N N N 6.163 -5.320 -15.030 14.592 -2.109 -1.507 H10 F57 50 F57 H11 H11 H 0 1 N N N 6.583 -6.902 -15.772 14.634 -2.704 0.170 H11 F57 51 F57 H12 H12 H 0 1 N N N 8.933 -5.835 -16.193 13.824 -0.501 0.971 H12 F57 52 F57 H13 H13 H 0 1 N N N 8.113 -4.267 -15.885 13.782 0.093 -0.706 H13 F57 53 F57 H14 H14 H 0 1 N N N 7.555 -4.320 -18.086 12.142 -1.672 -1.291 H14 F57 54 F57 H15 H15 H 0 1 N N N 6.347 -5.562 -17.612 12.184 -2.266 0.387 H15 F57 55 F57 H16 H16 H 0 1 N N N 7.515 -6.670 -19.323 11.374 -0.064 1.188 H16 F57 56 F57 H17 H17 H 0 1 N N N 8.394 -7.234 -17.861 11.331 0.530 -0.490 H17 F57 57 F57 H18 H18 H 0 1 N N N 10.311 -6.204 -18.484 9.691 -1.235 -1.074 H18 F57 58 F57 H19 H19 H 0 1 N N N 9.451 -4.682 -18.899 9.733 -1.829 0.603 H19 F57 59 F57 H20 H20 H 0 1 N N N 10.766 -5.832 -20.774 8.923 0.373 1.404 H20 F57 60 F57 H21 H21 H 0 1 N N N 9.066 -5.371 -21.130 8.881 0.967 -0.273 H21 F57 61 F57 H22 H22 H 0 1 N N N 8.919 -7.489 -21.959 7.241 -0.798 -0.857 H22 F57 62 F57 H23 H23 H 0 1 N N N 8.730 -7.955 -20.235 7.283 -1.392 0.820 H23 F57 63 F57 H24 H24 H 0 1 N N N 11.122 -8.419 -20.052 6.473 0.810 1.621 H24 F57 64 F57 H25 H25 H 0 1 N N N 11.397 -7.826 -21.726 6.431 1.405 -0.056 H25 F57 65 F57 H26 H26 H 0 1 N N N 9.279 -9.887 -21.581 4.790 -0.361 -0.641 H26 F57 66 F57 H27 H27 H 0 1 N N N 10.733 -9.805 -22.633 4.833 -0.955 1.037 H27 F57 67 F57 H28 H28 H 0 1 N N N 11.551 -10.223 -19.866 4.023 1.247 1.837 H28 F57 68 F57 H29 H29 H 0 1 N N N 10.329 -11.458 -20.322 3.980 1.842 0.160 H29 F57 69 F57 H30 H30 H 0 1 N N N 11.636 -12.127 -22.268 2.340 0.076 -0.424 H30 F57 70 F57 H31 H31 H 0 1 N N N 12.783 -10.766 -22.027 2.382 -0.518 1.253 H31 F57 71 F57 H32 H32 H 0 1 N N N 13.902 -11.836 -20.311 1.572 1.684 2.054 H32 F57 72 F57 H33 H33 H 0 1 N N N 12.411 -12.617 -19.684 1.530 2.279 0.377 H33 F57 73 F57 H34 H34 H 0 1 N N N 13.529 -13.456 -22.387 -0.111 0.513 -0.207 H34 F57 74 F57 H35 H35 H 0 1 N N N 12.533 -14.396 -21.225 -0.068 -0.081 1.470 H35 F57 75 F57 H36 H36 H 0 1 N N N 17.247 -15.454 -22.565 -2.802 3.183 2.296 H36 F57 76 F57 H37 H37 H 0 1 N N N 16.160 -17.118 -20.300 -4.258 4.218 0.622 H37 F57 77 F57 H38 H38 H 0 1 N N N 17.813 -17.047 -20.999 -2.711 3.782 -0.142 H38 F57 78 F57 H39 H39 H 0 1 N N N 15.987 -17.465 -17.530 -5.813 2.197 -3.770 H39 F57 79 F57 H40 H40 H 0 1 N N N 18.439 -14.931 -16.767 -6.762 3.913 -1.295 H40 F57 80 F57 H41 H41 H 0 1 N N N 14.832 -17.209 -22.050 -4.246 1.224 2.918 H41 F57 81 F57 H42 H42 H 0 1 N N N 16.150 -17.401 -23.256 -5.188 2.668 2.477 H42 F57 82 F57 H43 H43 H 0 1 N N N 15.351 -15.102 -26.878 -7.361 0.351 -0.463 H43 F57 83 F57 H44 H44 H 0 1 N N N 16.229 -14.385 -25.485 -6.418 -1.093 -0.022 H44 F57 84 F57 H45 H45 H 0 1 N N N 14.547 -12.904 -25.215 -8.012 -1.571 1.817 H45 F57 85 F57 H46 H46 H 0 1 N N N 13.417 -14.261 -24.883 -8.954 -0.127 1.376 H46 F57 86 F57 H47 H47 H 0 1 N N N 13.632 -14.436 -27.619 -9.365 -1.083 -0.875 H47 F57 87 F57 H48 H48 H 0 1 N N N 13.831 -12.666 -27.383 -8.422 -2.527 -0.434 H48 F57 88 F57 H49 H49 H 0 1 N N N 11.711 -12.441 -26.350 -10.016 -3.005 1.405 H49 F57 89 F57 H50 H50 H 0 1 N N N 11.596 -14.197 -25.991 -10.958 -1.561 0.964 H50 F57 90 F57 H51 H51 H 0 1 N N N 11.740 -14.355 -28.676 -11.369 -2.516 -1.287 H51 F57 91 F57 H52 H52 H 0 1 N N N 11.052 -12.701 -28.550 -10.427 -3.961 -0.846 H52 F57 92 F57 H53 H53 H 0 1 N N N 9.557 -14.966 -28.621 -12.020 -4.438 0.993 H53 F57 93 F57 H54 H54 H 0 1 N N N 9.786 -14.801 -26.847 -12.962 -2.994 0.552 H54 F57 94 F57 H55 H55 H 0 1 N N N 9.097 -12.219 -28.068 -13.373 -3.950 -1.699 H55 F57 95 F57 H56 H56 H 0 1 N N N 8.280 -13.112 -26.741 -12.431 -5.394 -1.258 H56 F57 96 F57 H57 H57 H 0 1 N N N 7.934 -14.281 -29.476 -14.024 -5.872 0.581 H57 F57 97 F57 H58 H58 H 0 1 N N N 7.174 -12.672 -29.230 -14.967 -4.428 0.140 H58 F57 98 F57 H59 H59 H 0 1 N N N 5.579 -14.508 -28.709 -15.968 -6.477 -0.835 H59 F57 99 F57 H60 H60 H 0 1 N N N 6.721 -15.158 -27.485 -15.377 -5.384 -2.111 H60 F57 100 F57 H61 H61 H 0 1 N N N 5.961 -13.549 -27.239 -14.435 -6.828 -1.669 H61 F57 101 # 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 F57 C39 C3A SING N N 1 F57 C39 C38 SING N N 2 F57 C36 C37 SING N N 3 F57 C36 C35 SING N N 4 F57 C37 C38 SING N N 5 F57 C34 C35 SING N N 6 F57 C34 C33 SING N N 7 F57 C32 C33 SING N N 8 F57 C32 C31 SING N N 9 F57 O32 C31 DOUB N N 10 F57 C31 O31 SING N N 11 F57 O31 C3 SING N N 12 F57 C3 C2 SING N N 13 F57 C2 O21 SING N N 14 F57 C2 C1 SING N N 15 F57 O21 C21 SING N N 16 F57 C26 C27 SING N N 17 F57 C26 C25 SING N N 18 F57 C24 C25 SING N N 19 F57 C24 C23 SING N N 20 F57 C22 C21 SING N N 21 F57 C22 C23 SING N N 22 F57 C27 C28 SING N N 23 F57 C28 C29 SING N N 24 F57 C21 O22 DOUB N N 25 F57 C1 O11 SING N N 26 F57 C29 C2A SING N N 27 F57 O11 P SING N N 28 F57 C2A C2B SING N N 29 F57 C2B C2C SING N N 30 F57 P O14 DOUB N N 31 F57 P O13 SING N N 32 F57 P O12 SING N N 33 F57 C2C C2D SING N N 34 F57 C2D C2E SING N N 35 F57 C2E C2F SING N N 36 F57 C2F C2G SING N N 37 F57 C2G C2H SING N N 38 F57 C2H C2I SING N N 39 F57 C2I H1 SING N N 40 F57 C2I H2 SING N N 41 F57 C2I H3 SING N N 42 F57 C2H H4 SING N N 43 F57 C2H H5 SING N N 44 F57 C2G H6 SING N N 45 F57 C2G H7 SING N N 46 F57 C2F H8 SING N N 47 F57 C2F H9 SING N N 48 F57 C2E H10 SING N N 49 F57 C2E H11 SING N N 50 F57 C2D H12 SING N N 51 F57 C2D H13 SING N N 52 F57 C2C H14 SING N N 53 F57 C2C H15 SING N N 54 F57 C2B H16 SING N N 55 F57 C2B H17 SING N N 56 F57 C2A H18 SING N N 57 F57 C2A H19 SING N N 58 F57 C29 H20 SING N N 59 F57 C29 H21 SING N N 60 F57 C28 H22 SING N N 61 F57 C28 H23 SING N N 62 F57 C27 H24 SING N N 63 F57 C27 H25 SING N N 64 F57 C26 H26 SING N N 65 F57 C26 H27 SING N N 66 F57 C25 H28 SING N N 67 F57 C25 H29 SING N N 68 F57 C24 H30 SING N N 69 F57 C24 H31 SING N N 70 F57 C23 H32 SING N N 71 F57 C23 H33 SING N N 72 F57 C22 H34 SING N N 73 F57 C22 H35 SING N N 74 F57 C2 H36 SING N N 75 F57 C1 H37 SING N N 76 F57 C1 H38 SING N N 77 F57 O13 H39 SING N N 78 F57 O12 H40 SING N N 79 F57 C3 H41 SING N N 80 F57 C3 H42 SING N N 81 F57 C32 H43 SING N N 82 F57 C32 H44 SING N N 83 F57 C33 H45 SING N N 84 F57 C33 H46 SING N N 85 F57 C34 H47 SING N N 86 F57 C34 H48 SING N N 87 F57 C35 H49 SING N N 88 F57 C35 H50 SING N N 89 F57 C36 H51 SING N N 90 F57 C36 H52 SING N N 91 F57 C37 H53 SING N N 92 F57 C37 H54 SING N N 93 F57 C38 H55 SING N N 94 F57 C38 H56 SING N N 95 F57 C39 H57 SING N N 96 F57 C39 H58 SING N N 97 F57 C3A H59 SING N N 98 F57 C3A H60 SING N N 99 F57 C3A H61 SING N N 100 # 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 F57 SMILES ACDLabs 12.01 "CCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O)COC(=O)CCCCCCCCC" F57 InChI InChI 1.03 "InChI=1S/C31H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1" F57 InChIKey InChI 1.03 NEHFRILYYHJEFJ-GDLZYMKVSA-N F57 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)CO[P](O)(O)=O" F57 SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCC)CO[P](O)(O)=O" F57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O" F57 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)O" # 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 F57 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate" F57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R})-1-decanoyloxy-3-phosphonooxy-propan-2-yl] 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 F57 "Create component" 2018-03-01 RCSB F57 "Initial release" 2018-03-07 RCSB #