data_XPX # _chem_comp.id XPX _chem_comp.name ;(2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BIS(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]PROPAN E-1,2-DIYL DIHEXADECANOATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C53 H99 O23 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 1135.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XPX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GAZ _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 XPX C46 C46 C 0 1 N N N 11.821 -2.923 28.018 -16.541 9.740 4.249 C46 XPX 1 XPX C45 C45 C 0 1 N N N 11.152 -2.720 29.388 -15.677 9.544 3.002 C45 XPX 2 XPX C44 C44 C 0 1 N N N 9.961 -1.729 29.373 -14.437 8.723 3.364 C44 XPX 3 XPX C43 C43 C 0 1 N N N 8.920 -1.995 30.513 -13.573 8.527 2.116 C43 XPX 4 XPX C42 C42 C 0 1 N N N 7.660 -1.115 30.409 -12.334 7.707 2.478 C42 XPX 5 XPX C41 C41 C 0 1 N N N 6.652 -1.760 29.469 -11.470 7.511 1.231 C41 XPX 6 XPX C40 C40 C 0 1 N N N 5.452 -0.838 29.195 -10.230 6.691 1.592 C40 XPX 7 XPX C39 C39 C 0 1 N N N 4.443 -1.502 28.254 -9.366 6.494 0.345 C39 XPX 8 XPX C38 C38 C 0 1 N N N 3.689 -2.674 28.910 -8.127 5.674 0.707 C38 XPX 9 XPX C37 C37 C 0 1 N N N 3.344 -3.751 27.859 -7.263 5.478 -0.541 C37 XPX 10 XPX C36 C36 C 0 1 N N N 2.651 -4.958 28.503 -6.023 4.658 -0.179 C36 XPX 11 XPX C35 C35 C 0 1 N N N 1.772 -5.724 27.485 -5.159 4.461 -1.426 C35 XPX 12 XPX C34 C34 C 0 1 N N N 0.803 -6.694 28.187 -3.920 3.641 -1.065 C34 XPX 13 XPX C33 C33 C 0 1 N N N 1.498 -7.988 28.622 -3.056 3.445 -2.312 C33 XPX 14 XPX C32 C32 C 0 1 N N N 1.340 -8.225 30.132 -1.816 2.625 -1.950 C32 XPX 15 XPX C31 C31 C 0 1 N N N 1.142 -9.691 30.495 -0.965 2.431 -3.179 C31 XPX 16 XPX O20 O20 O 0 1 N N N 1.743 -10.167 31.453 -1.315 2.902 -4.236 O20 XPX 17 XPX O19 O19 O 0 1 N N N 0.302 -10.490 29.776 0.181 1.737 -3.100 O19 XPX 18 XPX C30 C30 C 0 1 N N N 0.292 -11.867 30.314 1.000 1.551 -4.283 C30 XPX 19 XPX C13 C13 C 0 1 N N R -1.011 -12.587 30.025 2.240 0.730 -3.922 C13 XPX 20 XPX O17 O17 O 0 1 N N N -1.123 -13.094 28.683 3.067 1.485 -2.997 O17 XPX 21 XPX C14 C14 C 0 1 N N N -2.010 -12.450 27.877 4.398 1.311 -2.991 C14 XPX 22 XPX O18 O18 O 0 1 N N N -2.941 -11.831 28.370 4.908 0.527 -3.756 O18 XPX 23 XPX C15 C15 C 0 1 N N N -1.855 -12.501 26.347 5.256 2.095 -2.031 C15 XPX 24 XPX C16 C16 C 0 1 N N N -3.023 -11.815 25.611 6.724 1.711 -2.230 C16 XPX 25 XPX C17 C17 C 0 1 N N N -2.742 -10.343 25.321 7.595 2.506 -1.255 C17 XPX 26 XPX C18 C18 C 0 1 N N N -3.404 -9.887 24.001 9.063 2.123 -1.454 C18 XPX 27 XPX C19 C19 C 0 1 N N N -3.801 -8.378 24.014 9.934 2.918 -0.479 C19 XPX 28 XPX C20 C20 C 0 1 N N N -3.678 -7.750 22.617 11.401 2.535 -0.678 C20 XPX 29 XPX C21 C21 C 0 1 N N N -5.031 -7.385 21.960 12.273 3.330 0.297 C21 XPX 30 XPX C22 C22 C 0 1 N N N -5.166 -8.036 20.576 13.740 2.947 0.098 C22 XPX 31 XPX C23 C23 C 0 1 N N N -5.528 -6.995 19.538 14.612 3.742 1.072 C23 XPX 32 XPX C24 C24 C 0 1 N N N -6.541 -7.561 18.539 16.079 3.359 0.874 C24 XPX 33 XPX C25 C25 C 0 1 N N N -5.899 -7.908 17.191 16.951 4.154 1.848 C25 XPX 34 XPX C26 C26 C 0 1 N N N -6.848 -8.696 16.254 18.418 3.771 1.650 C26 XPX 35 XPX C27 C27 C 0 1 N N N -6.928 -10.211 16.541 19.289 4.566 2.624 C27 XPX 36 XPX C28 C28 C 0 1 N N N -6.700 -11.016 15.246 20.757 4.183 2.425 C28 XPX 37 XPX C29 C29 C 0 1 N N N -7.581 -12.284 15.100 21.628 4.978 3.400 C29 XPX 38 XPX C12 C12 C 0 1 N N N -1.007 -13.800 30.912 1.809 -0.583 -3.266 C12 XPX 39 XPX O16 O16 O 0 1 N N N -2.067 -14.695 30.529 0.965 -0.302 -2.147 O16 XPX 40 XPX P P P 0 1 N N R -1.928 -16.303 30.514 0.551 -1.721 -1.508 P XPX 41 XPX O14 O14 O 0 1 N N N -0.352 -16.566 30.351 1.863 -2.448 -0.923 O14 XPX 42 XPX O15 O15 O 0 1 N N N -2.752 -16.934 29.455 -0.061 -2.572 -2.553 O15 XPX 43 XPX O13 O13 O 0 1 N N N -2.268 -16.835 31.934 -0.508 -1.485 -0.319 O13 XPX 44 XPX C47 C47 C 0 1 N N N -3.522 -16.574 32.508 -0.924 -2.778 0.125 C47 XPX 45 XPX C48 C48 C 0 1 N N R -3.323 -15.352 33.439 -0.573 -2.946 1.605 C48 XPX 46 XPX O2 O2 O 0 1 N N N -1.981 -15.601 34.111 -0.989 -4.239 2.050 O2 XPX 47 XPX C7 C7 C 0 1 N N R -1.530 -15.001 35.368 0.199 -5.002 2.270 C7 XPX 48 XPX O7 O7 O 0 1 N N N -0.160 -15.425 35.601 0.469 -5.067 3.669 O7 XPX 49 XPX C6 C6 C 0 1 N N R 0.854 -14.825 34.712 -0.714 -5.530 4.316 C6 XPX 50 XPX C11 C11 C 0 1 N N N 2.266 -15.141 35.284 -0.536 -5.435 5.832 C11 XPX 51 XPX O12 O12 O 0 1 N N N 2.435 -16.550 35.473 -0.394 -4.064 6.210 O12 XPX 52 XPX C10 C10 C 0 1 N N S 0.753 -13.275 34.529 -0.982 -6.986 3.926 C10 XPX 53 XPX O11 O11 O 0 1 N N N 1.510 -12.787 33.386 -2.152 -7.454 4.599 O11 XPX 54 XPX C9 C9 C 0 1 N N S -0.703 -12.790 34.423 -1.192 -7.067 2.410 C9 XPX 55 XPX O10 O10 O 0 1 N N N -0.744 -11.376 34.619 -1.296 -8.436 2.013 O10 XPX 56 XPX C8 C8 C 0 1 N N S -1.603 -13.464 35.459 0.006 -6.415 1.714 C8 XPX 57 XPX O9 O9 O 0 1 N N N -1.258 -13.043 36.788 1.181 -7.191 1.958 O9 XPX 58 XPX C49 C49 C 0 1 N N R -4.698 -15.101 34.135 -1.290 -1.870 2.424 C49 XPX 59 XPX O21 O21 O 0 1 N N N -4.673 -13.986 35.022 -0.962 -2.027 3.806 O21 XPX 60 XPX C50 C50 C 0 1 N N N -5.236 -16.342 34.863 -2.802 -2.011 2.239 C50 XPX 61 XPX O22 O22 O 0 1 N N N -6.549 -16.041 35.326 -3.471 -1.007 3.004 O22 XPX 62 XPX C51 C51 C 0 1 N N S -5.319 -17.552 33.910 -3.153 -1.844 0.759 C51 XPX 63 XPX O23 O23 O 0 1 N N N -5.810 -18.720 34.586 -4.565 -1.975 0.587 O23 XPX 64 XPX C52 C52 C 0 1 N N R -3.969 -17.856 33.249 -2.436 -2.919 -0.060 C52 XPX 65 XPX O1 O1 O 0 1 N N N -4.214 -18.976 32.354 -2.764 -2.763 -1.442 O1 XPX 66 XPX C1 C1 C 0 1 N N R -3.197 -20.030 32.260 -2.876 -4.077 -1.991 C1 XPX 67 XPX O O O 0 1 N N N -3.514 -21.232 33.008 -4.123 -4.649 -1.599 O XPX 68 XPX C C C 0 1 N N R -4.698 -21.992 32.586 -5.151 -3.724 -1.946 C XPX 69 XPX C5 C5 C 0 1 N N N -4.436 -23.420 33.073 -6.485 -4.208 -1.376 C5 XPX 70 XPX O6 O6 O 0 1 N N N -5.291 -23.694 34.187 -6.414 -4.226 0.052 O6 XPX 71 XPX C4 C4 C 0 1 N N S -5.067 -22.038 31.071 -5.259 -3.617 -3.469 C4 XPX 72 XPX O5 O5 O 0 1 N N N -6.504 -21.972 30.922 -6.309 -2.710 -3.811 O5 XPX 73 XPX C3 C3 C 0 1 N N S -4.409 -20.906 30.220 -3.929 -3.100 -4.030 C3 XPX 74 XPX O4 O4 O 0 1 N N N -4.331 -21.268 28.823 -3.965 -3.135 -5.458 O4 XPX 75 XPX C2 C2 C 0 1 N N S -3.036 -20.442 30.782 -2.800 -3.999 -3.517 C2 XPX 76 XPX O3 O3 O 0 1 N N N -2.040 -21.477 30.677 -2.942 -5.308 -4.073 O3 XPX 77 XPX H461 1H46 H 0 0 N N N 12.394 -3.862 28.026 -15.966 10.267 5.010 H461 XPX 78 XPX H462 2H46 H 0 0 N N N 12.498 -2.081 27.813 -17.424 10.324 3.992 H462 XPX 79 XPX H463 3H46 H 0 0 N N N 11.049 -2.971 27.236 -16.848 8.768 4.635 H463 XPX 80 XPX H451 1H45 H 0 0 N N N 11.915 -2.291 30.055 -16.252 9.017 2.241 H451 XPX 81 XPX H452 2H45 H 0 0 N N N 10.776 -3.696 29.729 -15.370 10.516 2.616 H452 XPX 82 XPX H441 1H44 H 0 0 N N N 9.438 -1.859 28.414 -13.862 9.251 4.125 H441 XPX 83 XPX H442 2H44 H 0 0 N N N 10.359 -0.711 29.501 -14.745 7.751 3.749 H442 XPX 84 XPX H431 1H43 H 0 0 N N N 9.411 -1.752 31.467 -14.149 8.000 1.355 H431 XPX 85 XPX H432 2H43 H 0 0 N N N 8.609 -3.048 30.454 -13.266 9.500 1.731 H432 XPX 86 XPX H421 1H42 H 0 0 N N N 7.940 -0.127 30.016 -11.759 8.234 3.239 H421 XPX 87 XPX H422 2H42 H 0 0 N N N 7.209 -1.006 31.406 -12.641 6.735 2.864 H422 XPX 88 XPX H411 1H41 H 0 0 N N N 6.277 -2.677 29.947 -12.045 6.984 0.469 H411 XPX 89 XPX H412 2H41 H 0 0 N N N 7.152 -1.981 28.514 -11.163 8.483 0.845 H412 XPX 90 XPX H401 1H40 H 0 0 N N N 5.821 0.081 28.717 -9.655 7.218 2.353 H401 XPX 91 XPX H402 2H40 H 0 0 N N N 4.953 -0.611 30.149 -10.538 5.718 1.978 H402 XPX 92 XPX H391 1H39 H 0 0 N N N 5.005 -1.907 27.399 -9.942 5.967 -0.416 H391 XPX 93 XPX H392 2H39 H 0 0 N N N 3.706 -0.745 27.948 -9.059 7.467 -0.041 H392 XPX 94 XPX H381 1H38 H 0 0 N N N 2.755 -2.295 29.351 -7.552 6.201 1.468 H381 XPX 95 XPX H382 2H38 H 0 0 N N N 4.325 -3.121 29.689 -8.434 4.702 1.092 H382 XPX 96 XPX H371 1H37 H 0 0 N N N 4.279 -4.095 27.393 -7.838 4.951 -1.302 H371 XPX 97 XPX H372 2H37 H 0 0 N N N 2.669 -3.312 27.109 -6.956 6.450 -0.926 H372 XPX 98 XPX H361 1H36 H 0 0 N N N 2.001 -4.591 29.311 -5.448 5.185 0.582 H361 XPX 99 XPX H362 2H36 H 0 0 N N N 3.421 -5.642 28.890 -6.331 3.685 0.207 H362 XPX 100 XPX H351 1H35 H 0 0 N N N 2.434 -6.311 26.831 -5.735 3.934 -2.188 H351 XPX 101 XPX H352 2H35 H 0 0 N N N 1.185 -4.996 26.906 -4.852 5.434 -1.812 H352 XPX 102 XPX H341 1H34 H 0 0 N N N 0.009 -6.958 27.473 -3.344 4.168 -0.304 H341 XPX 103 XPX H342 2H34 H 0 0 N N N 0.395 -6.198 29.080 -4.227 2.669 -0.679 H342 XPX 104 XPX H331 1H33 H 0 0 N N N 2.570 -7.902 28.393 -3.631 2.918 -3.073 H331 XPX 105 XPX H332 2H33 H 0 0 N N N 1.048 -8.833 28.080 -2.748 4.417 -2.698 H332 XPX 106 XPX H321 1H32 H 0 0 N N N 0.440 -7.683 30.456 -1.241 3.152 -1.189 H321 XPX 107 XPX H322 2H32 H 0 0 N N N 2.251 -7.867 30.633 -2.124 1.652 -1.565 H322 XPX 108 XPX H301 1H30 H 0 0 N N N 0.409 -11.805 31.406 0.425 1.024 -5.044 H301 XPX 109 XPX H302 2H30 H 0 0 N N N 1.114 -12.431 29.849 1.308 2.523 -4.669 H302 XPX 110 XPX H13 H13 H 0 1 N N N -1.831 -11.871 30.184 2.810 0.515 -4.826 H13 XPX 111 XPX H151 1H15 H 0 0 N N N -1.844 -13.559 26.046 5.130 3.161 -2.218 H151 XPX 112 XPX H152 2H15 H 0 0 N N N -0.922 -11.987 26.074 4.956 1.868 -1.008 H152 XPX 113 XPX H161 1H16 H 0 0 N N N -3.909 -11.868 26.261 6.849 0.645 -2.043 H161 XPX 114 XPX H162 2H16 H 0 0 N N N -3.187 -12.334 24.655 7.023 1.938 -3.253 H162 XPX 115 XPX H171 1H17 H 0 0 N N N -1.654 -10.212 25.225 7.469 3.573 -1.442 H171 XPX 116 XPX H172 2H17 H 0 0 N N N -3.144 -9.737 26.146 7.295 2.279 -0.232 H172 XPX 117 XPX H181 1H18 H 0 0 N N N -4.326 -10.473 23.871 9.188 1.057 -1.267 H181 XPX 118 XPX H182 2H18 H 0 0 N N N -2.690 -10.051 23.180 9.362 2.350 -2.477 H182 XPX 119 XPX H191 1H19 H 0 0 N N N -3.118 -7.847 24.693 9.808 3.985 -0.667 H191 XPX 120 XPX H192 2H19 H 0 0 N N N -4.844 -8.289 24.352 9.634 2.691 0.544 H192 XPX 121 XPX H201 1H20 H 0 0 N N N -3.205 -8.504 21.971 11.527 1.469 -0.491 H201 XPX 122 XPX H202 2H20 H 0 0 N N N -3.089 -6.826 22.713 11.701 2.762 -1.701 H202 XPX 123 XPX H211 1H21 H 0 0 N N N -5.079 -6.293 21.840 12.147 4.397 0.109 H211 XPX 124 XPX H212 2H21 H 0 0 N N N -5.848 -7.742 22.604 11.973 3.103 1.320 H212 XPX 125 XPX H221 1H22 H 0 0 N N N -5.961 -8.795 20.614 13.866 1.881 0.285 H221 XPX 126 XPX H222 2H22 H 0 0 N N N -4.209 -8.503 20.301 14.040 3.174 -0.925 H222 XPX 127 XPX H231 1H23 H 0 0 N N N -4.617 -6.703 18.994 14.486 4.809 0.885 H231 XPX 128 XPX H232 2H23 H 0 0 N N N -5.968 -6.122 20.042 14.312 3.515 2.096 H232 XPX 129 XPX H241 1H24 H 0 0 N N N -7.306 -6.791 18.360 16.205 2.293 1.061 H241 XPX 130 XPX H242 2H24 H 0 0 N N N -6.977 -8.477 18.964 16.379 3.586 -0.150 H242 XPX 131 XPX H251 1H25 H 0 0 N N N -5.028 -8.548 17.394 16.825 5.221 1.661 H251 XPX 132 XPX H252 2H25 H 0 0 N N N -5.619 -6.970 16.690 16.651 3.927 2.871 H252 XPX 133 XPX H261 1H26 H 0 0 N N N -6.442 -8.591 15.237 18.544 2.705 1.837 H261 XPX 134 XPX H262 2H26 H 0 0 N N N -7.859 -8.278 16.372 18.718 3.998 0.626 H262 XPX 135 XPX H271 1H27 H 0 0 N N N -7.926 -10.447 16.938 19.164 5.632 2.437 H271 XPX 136 XPX H272 2H27 H 0 0 N N N -6.154 -10.481 17.275 18.990 4.339 3.647 H272 XPX 137 XPX H281 1H28 H 0 0 N N N -5.657 -11.364 15.276 20.883 3.116 2.613 H281 XPX 138 XPX H282 2H28 H 0 0 N N N -6.924 -10.354 14.397 21.057 4.410 1.402 H282 XPX 139 XPX H291 1H29 H 0 0 N N N -8.528 -12.136 15.639 21.329 4.751 4.423 H291 XPX 140 XPX H292 2H29 H 0 0 N N N -7.050 -13.150 15.522 22.674 4.705 3.258 H292 XPX 141 XPX H293 3H29 H 0 0 N N N -7.790 -12.466 14.035 21.503 6.044 3.213 H293 XPX 142 XPX H121 1H12 H 0 0 N N N -1.160 -13.485 31.955 1.263 -1.188 -3.989 H121 XPX 143 XPX H122 2H12 H 0 0 N N N -0.041 -14.318 30.815 2.691 -1.127 -2.928 H122 XPX 144 XPX HO14 HO14 H 0 0 N N N -0.133 -16.618 29.428 2.230 -1.862 -0.247 HO14 XPX 145 XPX H47 H47 H 0 1 N N N -4.313 -16.330 31.784 -0.414 -3.545 -0.458 H47 XPX 146 XPX H48 H48 H 0 1 N N N -3.159 -14.329 33.069 0.504 -2.846 1.737 H48 XPX 147 XPX H7 H7 H 0 1 N N N -2.235 -15.355 36.135 1.036 -4.524 1.761 H7 XPX 148 XPX H6 H6 H 0 1 N N N 0.673 -15.268 33.722 -1.560 -4.913 4.011 H6 XPX 149 XPX H111 1H11 H 0 0 N N N 2.373 -14.639 36.257 -1.408 -5.861 6.328 H111 XPX 150 XPX H112 2H11 H 0 0 N N N 3.028 -14.780 34.578 0.356 -5.987 6.128 H112 XPX 151 XPX HO12 HO12 H 0 0 N N N 2.472 -16.981 34.627 -0.284 -4.049 7.171 HO12 XPX 152 XPX H10 H10 H 0 1 N N N 1.201 -12.854 35.441 -0.128 -7.602 4.209 H10 XPX 153 XPX HO11 HO11 H 0 0 N N N 0.928 -12.681 32.642 -2.283 -8.372 4.326 HO11 XPX 154 XPX H9 H9 H 0 1 N N N -1.076 -13.055 33.423 -2.106 -6.538 2.139 H9 XPX 155 XPX HO10 HO10 H 0 0 N N N -0.753 -11.185 35.550 -1.427 -8.440 1.055 HO10 XPX 156 XPX H8 H8 H 0 1 N N N -2.635 -13.154 35.237 -0.180 -6.362 0.642 H8 XPX 157 XPX HO9 HO9 H 0 1 N N N -1.182 -13.804 37.352 1.909 -6.746 1.503 HO9 XPX 158 XPX H49 H49 H 0 1 N N N -5.390 -14.866 33.313 -0.973 -0.884 2.085 H49 XPX 159 XPX HO21 HO21 H 0 0 N N N -4.667 -14.295 35.920 -1.349 -1.273 4.272 HO21 XPX 160 XPX H50 H50 H 0 1 N N N -4.560 -16.596 35.692 -3.119 -2.997 2.578 H50 XPX 161 XPX HO22 HO22 H 0 0 N N N -6.544 -15.974 36.274 -4.419 -1.131 2.860 HO22 XPX 162 XPX H51 H51 H 0 1 N N N -6.032 -17.279 33.118 -2.835 -0.857 0.420 H51 XPX 163 XPX HO23 HO23 H 0 0 N N N -5.918 -19.426 33.960 -4.975 -1.244 1.068 HO23 XPX 164 XPX H52 H52 H 0 1 N N N -3.166 -18.128 33.950 -2.753 -3.905 0.280 H52 XPX 165 XPX H1 H1 H 0 1 N N N -2.280 -19.601 32.690 -2.060 -4.696 -1.619 H1 XPX 166 XPX H H H 0 1 N N N -5.566 -21.471 33.015 -4.913 -2.745 -1.530 H XPX 167 XPX H51A 1H5 H 0 0 N N N -3.384 -23.523 33.377 -7.281 -3.534 -1.691 H51A XPX 168 XPX H52A 2H5 H 0 0 N N N -4.646 -24.132 32.261 -6.694 -5.213 -1.742 H52A XPX 169 XPX HO6 HO6 H 0 1 N N N -4.770 -23.755 34.979 -7.273 -4.536 0.370 HO6 XPX 170 XPX H4 H4 H 0 1 N N N -4.668 -22.989 30.687 -5.475 -4.599 -3.889 H4 XPX 171 XPX HO5 HO5 H 0 1 N N N -6.911 -21.958 31.780 -6.343 -2.672 -4.777 HO5 XPX 172 XPX H3 H3 H 0 1 N N N -5.074 -20.033 30.298 -3.764 -2.076 -3.693 H3 XPX 173 XPX HO4 HO4 H 0 1 N N N -4.314 -20.481 28.292 -3.111 -2.802 -5.767 HO4 XPX 174 XPX H2 H2 H 0 1 N N N -2.697 -19.584 30.183 -1.838 -3.580 -3.812 H2 XPX 175 XPX HO3 HO3 H 0 1 N N N -1.821 -21.615 29.763 -2.213 -5.839 -3.725 HO3 XPX 176 # # 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 XPX C46 C45 SING N N 1 XPX C46 H461 SING N N 2 XPX C46 H462 SING N N 3 XPX C46 H463 SING N N 4 XPX C45 C44 SING N N 5 XPX C45 H451 SING N N 6 XPX C45 H452 SING N N 7 XPX C44 C43 SING N N 8 XPX C44 H441 SING N N 9 XPX C44 H442 SING N N 10 XPX C43 C42 SING N N 11 XPX C43 H431 SING N N 12 XPX C43 H432 SING N N 13 XPX C42 C41 SING N N 14 XPX C42 H421 SING N N 15 XPX C42 H422 SING N N 16 XPX C41 C40 SING N N 17 XPX C41 H411 SING N N 18 XPX C41 H412 SING N N 19 XPX C40 C39 SING N N 20 XPX C40 H401 SING N N 21 XPX C40 H402 SING N N 22 XPX C39 C38 SING N N 23 XPX C39 H391 SING N N 24 XPX C39 H392 SING N N 25 XPX C38 C37 SING N N 26 XPX C38 H381 SING N N 27 XPX C38 H382 SING N N 28 XPX C37 C36 SING N N 29 XPX C37 H371 SING N N 30 XPX C37 H372 SING N N 31 XPX C36 C35 SING N N 32 XPX C36 H361 SING N N 33 XPX C36 H362 SING N N 34 XPX C35 C34 SING N N 35 XPX C35 H351 SING N N 36 XPX C35 H352 SING N N 37 XPX C34 C33 SING N N 38 XPX C34 H341 SING N N 39 XPX C34 H342 SING N N 40 XPX C33 C32 SING N N 41 XPX C33 H331 SING N N 42 XPX C33 H332 SING N N 43 XPX C32 C31 SING N N 44 XPX C32 H321 SING N N 45 XPX C32 H322 SING N N 46 XPX C31 O20 DOUB N N 47 XPX C31 O19 SING N N 48 XPX O19 C30 SING N N 49 XPX C30 C13 SING N N 50 XPX C30 H301 SING N N 51 XPX C30 H302 SING N N 52 XPX C13 O17 SING N N 53 XPX C13 C12 SING N N 54 XPX C13 H13 SING N N 55 XPX O17 C14 SING N N 56 XPX C14 O18 DOUB N N 57 XPX C14 C15 SING N N 58 XPX C15 C16 SING N N 59 XPX C15 H151 SING N N 60 XPX C15 H152 SING N N 61 XPX C16 C17 SING N N 62 XPX C16 H161 SING N N 63 XPX C16 H162 SING N N 64 XPX C17 C18 SING N N 65 XPX C17 H171 SING N N 66 XPX C17 H172 SING N N 67 XPX C18 C19 SING N N 68 XPX C18 H181 SING N N 69 XPX C18 H182 SING N N 70 XPX C19 C20 SING N N 71 XPX C19 H191 SING N N 72 XPX C19 H192 SING N N 73 XPX C20 C21 SING N N 74 XPX C20 H201 SING N N 75 XPX C20 H202 SING N N 76 XPX C21 C22 SING N N 77 XPX C21 H211 SING N N 78 XPX C21 H212 SING N N 79 XPX C22 C23 SING N N 80 XPX C22 H221 SING N N 81 XPX C22 H222 SING N N 82 XPX C23 C24 SING N N 83 XPX C23 H231 SING N N 84 XPX C23 H232 SING N N 85 XPX C24 C25 SING N N 86 XPX C24 H241 SING N N 87 XPX C24 H242 SING N N 88 XPX C25 C26 SING N N 89 XPX C25 H251 SING N N 90 XPX C25 H252 SING N N 91 XPX C26 C27 SING N N 92 XPX C26 H261 SING N N 93 XPX C26 H262 SING N N 94 XPX C27 C28 SING N N 95 XPX C27 H271 SING N N 96 XPX C27 H272 SING N N 97 XPX C28 C29 SING N N 98 XPX C28 H281 SING N N 99 XPX C28 H282 SING N N 100 XPX C29 H291 SING N N 101 XPX C29 H292 SING N N 102 XPX C29 H293 SING N N 103 XPX C12 O16 SING N N 104 XPX C12 H121 SING N N 105 XPX C12 H122 SING N N 106 XPX O16 P SING N N 107 XPX P O14 SING N N 108 XPX P O15 DOUB N N 109 XPX P O13 SING N N 110 XPX O14 HO14 SING N N 111 XPX O13 C47 SING N N 112 XPX C47 C48 SING N N 113 XPX C47 C52 SING N N 114 XPX C47 H47 SING N N 115 XPX C48 O2 SING N N 116 XPX C48 C49 SING N N 117 XPX C48 H48 SING N N 118 XPX O2 C7 SING N N 119 XPX C7 O7 SING N N 120 XPX C7 C8 SING N N 121 XPX C7 H7 SING N N 122 XPX O7 C6 SING N N 123 XPX C6 C11 SING N N 124 XPX C6 C10 SING N N 125 XPX C6 H6 SING N N 126 XPX C11 O12 SING N N 127 XPX C11 H111 SING N N 128 XPX C11 H112 SING N N 129 XPX O12 HO12 SING N N 130 XPX C10 O11 SING N N 131 XPX C10 C9 SING N N 132 XPX C10 H10 SING N N 133 XPX O11 HO11 SING N N 134 XPX C9 O10 SING N N 135 XPX C9 C8 SING N N 136 XPX C9 H9 SING N N 137 XPX O10 HO10 SING N N 138 XPX C8 O9 SING N N 139 XPX C8 H8 SING N N 140 XPX O9 HO9 SING N N 141 XPX C49 O21 SING N N 142 XPX C49 C50 SING N N 143 XPX C49 H49 SING N N 144 XPX O21 HO21 SING N N 145 XPX C50 O22 SING N N 146 XPX C50 C51 SING N N 147 XPX C50 H50 SING N N 148 XPX O22 HO22 SING N N 149 XPX C51 O23 SING N N 150 XPX C51 C52 SING N N 151 XPX C51 H51 SING N N 152 XPX O23 HO23 SING N N 153 XPX C52 O1 SING N N 154 XPX C52 H52 SING N N 155 XPX O1 C1 SING N N 156 XPX C1 O SING N N 157 XPX C1 C2 SING N N 158 XPX C1 H1 SING N N 159 XPX O C SING N N 160 XPX C C5 SING N N 161 XPX C C4 SING N N 162 XPX C H SING N N 163 XPX C5 O6 SING N N 164 XPX C5 H51A SING N N 165 XPX C5 H52A SING N N 166 XPX O6 HO6 SING N N 167 XPX C4 O5 SING N N 168 XPX C4 C3 SING N N 169 XPX C4 H4 SING N N 170 XPX O5 HO5 SING N N 171 XPX C3 O4 SING N N 172 XPX C3 C2 SING N N 173 XPX C3 H3 SING N N 174 XPX O4 HO4 SING N N 175 XPX C2 O3 SING N N 176 XPX C2 H2 SING N N 177 XPX O3 HO3 SING N N 178 # # 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 XPX SMILES ACDLabs 10.04 "O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC3C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)C3OC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCCCC" XPX SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCCCCCCCCCC" XPX SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)OC(=O)CCCCCCCCCCCCCCC" XPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC" XPX SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC" XPX InChI InChI 1.03 "InChI=1S/C53H99O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(56)69-33-35(71-39(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-70-77(67,68)76-51-49(74-52-47(65)42(60)40(58)36(31-54)72-52)45(63)44(62)46(64)50(51)75-53-48(66)43(61)41(59)37(32-55)73-53/h35-37,40-55,58-66H,3-34H2,1-2H3,(H,67,68)/t35-,36-,37-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-/m1/s1" XPX InChIKey InChI 1.03 XGAHMXUNNQXCDP-FKPQOHGQSA-N # # 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 XPX "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-{[(R)-hydroxy{[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate" XPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XPX "Create component" 2006-03-16 RCSB XPX "Modify descriptor" 2011-06-04 RCSB XPX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XPX _pdbx_chem_comp_synonyms.name "2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##