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]PROPANE-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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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/f/h67H
;
XPX InChIKey         InChI                1.02b XGAHMXUNNQXCDP-SUYGRPQODK 
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 
# 
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" 
# 
