data_P0E
# 
_chem_comp.id                                    P0E 
_chem_comp.name                                  "PHOSPHATIDYL ETHANOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H73 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYETHOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-29 
_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                        716.965 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P0E 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YOW 
_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 
P0E O1   O1   O 0 1 N N N 22.654 31.351 54.313 14.497 5.558  -10.531 O1   P0E 1   
P0E C2   C2   C 0 1 N N S 21.883 30.267 54.923 13.569 4.786  -11.296 C2   P0E 2   
P0E C3   C3   C 0 1 N N N 20.723 29.877 54.041 14.229 3.455  -11.632 C3   P0E 3   
P0E C4   C4   C 0 1 N N N 22.804 29.113 55.187 12.302 4.587  -10.471 C4   P0E 4   
P0E O5   O5   O 0 1 N N N 19.805 30.997 54.024 15.392 3.702  -12.428 O5   P0E 5   
P0E O6   O6   O 0 1 N N N 23.145 29.205 56.560 12.619 3.920  -9.253  O6   P0E 6   
P0E O7   O7   O 0 1 N N N 25.364 29.219 57.800 10.684 4.817  -7.720  O7   P0E 7   
P0E P8   P8   P 0 1 N N S 24.197 28.244 57.310 11.417 3.605  -8.219  P8   P0E 8   
P0E O9   O9   O 0 1 N N N 24.824 27.117 56.310 12.155 2.754  -7.057  O9   P0E 9   
P0E O10  O10  O 0 1 N N N 23.498 27.544 58.578 10.488 2.517  -8.977  O10  P0E 10  
P0E C11  C11  C 0 1 N N N 22.795 32.684 54.780 14.067 6.800  -10.164 C11  P0E 11  
P0E O12  O12  O 0 1 N N N 23.548 33.484 54.247 12.978 7.293  -10.429 O12  P0E 12  
P0E C13  C13  C 0 1 N N N 18.451 30.786 54.130 16.091 2.594  -12.808 C13  P0E 13  
P0E O14  O14  O 0 1 N N N 17.953 29.736 54.518 15.814 1.434  -12.532 O14  P0E 14  
P0E C15  C15  C 0 1 N N N 21.938 33.080 56.010 15.137 7.510  -9.372  C15  P0E 15  
P0E C16  C16  C 0 1 N N N 22.195 34.361 56.856 15.475 6.794  -8.067  C16  P0E 16  
P0E C17  C17  C 0 1 N N N 23.361 35.341 56.524 14.279 6.724  -7.113  C17  P0E 17  
P0E C18  C18  C 0 1 N N N 23.272 36.513 57.537 14.653 6.027  -5.803  C18  P0E 18  
P0E C19  C19  C 0 1 N N N 24.267 37.655 57.327 13.445 5.923  -4.870  C19  P0E 19  
P0E C20  C20  C 0 1 N N N 24.946 38.097 58.658 13.803 5.191  -3.571  C20  P0E 20  
P0E C21  C21  C 0 1 N N N 24.028 38.148 59.906 12.621 5.095  -2.596  C21  P0E 21  
P0E C22  C22  C 0 1 N N N 24.473 37.125 60.966 11.380 4.378  -3.063  C22  P0E 22  
P0E C23  C23  C 0 1 N N N 23.790 36.597 62.022 11.087 3.080  -2.886  C23  P0E 23  
P0E C24  C24  C 0 1 N N N 17.599 31.993 53.719 17.287 2.998  -13.635 C24  P0E 24  
P0E C25  C25  C 0 1 N N N 18.288 33.351 53.981 18.082 1.790  -14.125 C25  P0E 25  
P0E C26  C26  C 0 1 N N N 18.386 33.672 55.492 19.333 2.198  -14.908 C26  P0E 26  
P0E C27  C27  C 0 1 N N N 18.048 35.140 55.804 20.146 1.004  -15.417 C27  P0E 27  
P0E C28  C28  C 0 1 N N N 18.168 35.462 57.303 21.380 1.352  -16.258 C28  P0E 28  
P0E C29  C29  C 0 1 N N N 17.857 36.940 57.590 22.123 0.119  -16.784 C29  P0E 29  
P0E C30  C30  C 0 1 N N N 19.029 37.621 58.323 23.358 0.471  -17.621 C30  P0E 30  
P0E C31  C31  C 0 1 N N N 19.223 39.079 57.914 24.040 -0.735 -18.202 C31  P0E 31  
P0E C32  C32  C 0 1 N N N 19.499 40.136 58.713 24.160 -0.958 -19.519 C32  P0E 32  
P0E C33  C33  C 0 1 N N N 19.672 40.083 60.210 23.629 -0.031 -20.574 C33  P0E 33  
P0E C34  C34  C 0 1 N N N 22.358 36.845 62.516 11.972 2.101  -2.172  C34  P0E 34  
P0E C35  C35  C 0 1 N N N 19.974 41.438 60.834 24.709 0.487  -21.531 C35  P0E 35  
P0E C36  C36  C 0 1 N N N 21.447 41.570 61.255 24.161 1.418  -22.618 C36  P0E 36  
P0E C37  C37  C 0 1 N N N 21.704 41.032 62.683 25.282 1.931  -23.526 C37  P0E 37  
P0E C38  C38  C 0 1 N N N 23.203 40.777 62.947 24.804 2.938  -24.577 C38  P0E 38  
P0E C39  C39  C 0 1 N N N 23.486 40.226 64.337 25.894 3.553  -25.460 C39  P0E 39  
P0E C40  C40  C 0 1 N N N 23.138 41.193 65.443 25.365 4.595  -26.445 C40  P0E 40  
P0E C41  C41  C 0 1 N N N 23.387 40.604 66.847 26.469 5.109  -27.357 C41  P0E 41  
P0E C42  C42  C 0 1 N N N 21.259 36.632 61.439 11.663 1.985  -0.674  C42  P0E 42  
P0E C43  C43  C 0 1 N N N 19.980 35.994 62.003 10.258 1.483  -0.312  C43  P0E 43  
P0E C44  C44  C 0 1 N N N 19.325 36.805 63.158 9.979  1.478  1.193   C44  P0E 44  
P0E C45  C45  C 0 1 N N N 17.913 37.261 62.799 8.550  1.051  1.537   C45  P0E 45  
P0E C46  C46  C 0 1 N N N 17.331 38.095 63.924 8.242  1.118  3.025   C46  P0E 46  
P0E C47  C47  C 0 1 N N N ?      ?      ?      11.063 1.329  -9.494  C47  P0E 47  
P0E C48  C48  C 0 1 N N N ?      ?      ?      9.977  0.497  -10.147 C48  P0E 48  
P0E O49  O49  O 0 1 N N N ?      ?      ?      9.374  1.255  -11.189 O49  P0E 49  
P0E H2   H2   H 0 1 N N N 21.452 30.600 55.879 13.361 5.355  -12.209 H2   P0E 50  
P0E H31A 1H3  H 0 0 N N N 21.076 29.658 53.022 13.556 2.813  -12.210 H31A P0E 51  
P0E H32A 2H3  H 0 0 N N N 20.228 28.973 54.424 14.544 2.931  -10.725 H32A P0E 52  
P0E H41  1H4  H 0 1 N N N 22.304 28.157 54.972 11.563 3.982  -11.006 H41  P0E 53  
P0E H42  2H4  H 0 1 N N N 23.696 29.150 54.544 11.848 5.547  -10.207 H42  P0E 54  
P0E HO9  HO9  H 0 1 N N N 24.946 27.492 55.446 11.665 2.558  -6.230  HO9  P0E 55  
P0E H151 1H15 H 0 0 N N N 20.915 33.194 55.621 16.028 7.593  -10.004 H151 P0E 56  
P0E H152 2H15 H 0 0 N N N 22.189 32.283 56.726 14.799 8.533  -9.174  H152 P0E 57  
P0E H161 1H16 H 0 0 N N N 21.275 34.958 56.775 15.837 5.781  -8.275  H161 P0E 58  
P0E H162 2H16 H 0 0 N N N 22.493 33.951 57.832 16.295 7.332  -7.576  H162 P0E 59  
P0E H171 1H17 H 0 0 N N N 24.329 34.828 56.618 13.456 6.179  -7.590  H171 P0E 60  
P0E H172 2H17 H 0 0 N N N 23.280 35.710 55.491 13.916 7.736  -6.899  H172 P0E 61  
P0E H181 1H18 H 0 0 N N N 22.261 36.939 57.458 15.459 6.580  -5.306  H181 P0E 62  
P0E H182 2H18 H 0 0 N N N 23.512 36.081 58.520 15.034 5.022  -6.019  H182 P0E 63  
P0E H191 1H19 H 0 0 N N N 25.048 37.315 56.631 12.636 5.406  -5.396  H191 P0E 64  
P0E H192 2H19 H 0 0 N N N 23.714 38.517 56.926 13.075 6.927  -4.630  H192 P0E 65  
P0E H201 1H20 H 0 0 N N N 25.749 37.376 58.871 14.615 5.739  -3.077  H201 P0E 66  
P0E H202 2H20 H 0 0 N N N 25.286 39.130 58.493 14.197 4.191  -3.787  H202 P0E 67  
P0E H211 1H21 H 0 0 N N N 24.075 39.157 60.342 12.964 4.594  -1.683  H211 P0E 68  
P0E H212 2H21 H 0 0 N N N 23.001 37.904 59.595 12.331 6.111  -2.301  H212 P0E 69  
P0E H22  H22  H 0 1 N N N 25.487 36.769 60.856 10.667 4.998  -3.603  H22  P0E 70  
P0E H23  H23  H 0 1 N N N 24.351 35.885 62.609 10.157 2.678  -3.274  H23  P0E 71  
P0E H241 1H24 H 0 0 N N N 17.393 31.916 52.641 17.919 3.649  -13.020 H241 P0E 72  
P0E H242 2H24 H 0 0 N N N 16.684 31.969 54.329 16.941 3.606  -14.478 H242 P0E 73  
P0E H251 1H25 H 0 0 N N N 19.305 33.315 53.563 17.438 1.156  -14.744 H251 P0E 74  
P0E H252 2H25 H 0 0 N N N 17.683 34.137 53.505 18.383 1.192  -13.256 H252 P0E 75  
P0E H261 1H26 H 0 0 N N N 17.676 33.028 56.032 19.981 2.797  -14.255 H261 P0E 76  
P0E H262 2H26 H 0 0 N N N 19.424 33.491 55.808 19.063 2.847  -15.748 H262 P0E 77  
P0E H271 1H27 H 0 0 N N N 18.747 35.785 55.251 20.464 0.408  -14.552 H271 P0E 78  
P0E H272 2H27 H 0 0 N N N 17.005 35.318 55.503 19.492 0.355  -16.013 H272 P0E 79  
P0E H281 1H28 H 0 0 N N N 17.454 34.836 57.858 21.047 1.958  -17.110 H281 P0E 80  
P0E H282 2H28 H 0 0 N N N 19.202 35.259 57.618 22.055 1.987  -15.676 H282 P0E 81  
P0E H291 1H29 H 0 0 N N N 17.682 37.460 56.636 22.424 -0.529 -15.952 H291 P0E 82  
P0E H292 2H29 H 0 0 N N N 16.965 36.992 58.231 21.438 -0.465 -17.411 H292 P0E 83  
P0E H301 1H30 H 0 0 N N N 18.826 37.590 59.404 24.080 1.025  -17.009 H301 P0E 84  
P0E H302 2H30 H 0 0 N N N 19.947 37.077 58.055 23.047 1.151  -18.424 H302 P0E 85  
P0E H31  H31  H 0 1 N N N 19.129 39.293 56.860 24.467 -1.448 -17.501 H31  P0E 86  
P0E H32  H32  H 0 1 N N N 19.604 41.100 58.238 24.649 -1.867 -19.860 H32  P0E 87  
P0E H331 1H33 H 0 0 N N N 18.738 39.704 60.650 23.141 0.833  -20.106 H331 P0E 88  
P0E H332 2H33 H 0 0 N N N 20.533 39.430 60.416 22.851 -0.554 -21.143 H332 P0E 89  
P0E H341 1H34 H 0 0 N N N 22.161 36.145 63.342 13.026 2.383  -2.287  H341 P0E 90  
P0E H342 2H34 H 0 0 N N N 22.306 37.902 62.815 11.871 1.121  -2.654  H342 P0E 91  
P0E H351 1H35 H 0 0 N N N 19.750 42.221 60.095 25.455 1.032  -20.939 H351 P0E 92  
P0E H352 2H35 H 0 0 N N N 19.353 41.541 61.736 25.231 -0.358 -21.997 H352 P0E 93  
P0E H361 1H36 H 0 0 N N N 22.064 40.995 60.549 23.419 0.881  -23.218 H361 P0E 94  
P0E H362 2H36 H 0 0 N N N 21.705 42.639 61.247 23.652 2.269  -22.150 H362 P0E 95  
P0E H371 1H37 H 0 0 N N N 21.342 41.775 63.408 25.782 1.088  -24.014 H371 P0E 96  
P0E H372 2H37 H 0 0 N N N 21.173 40.074 62.786 26.044 2.424  -22.909 H372 P0E 97  
P0E H381 1H38 H 0 0 N N N 23.562 40.046 62.208 24.069 2.448  -25.228 H381 P0E 98  
P0E H382 2H38 H 0 0 N N N 23.719 41.745 62.868 24.268 3.745  -24.063 H382 P0E 99  
P0E H391 1H39 H 0 0 N N N 22.886 39.315 64.475 26.678 3.996  -24.835 H391 P0E 100 
P0E H392 2H39 H 0 0 N N N 24.567 40.030 64.399 26.374 2.740  -26.021 H392 P0E 101 
P0E H401 1H40 H 0 0 N N N 23.761 42.092 65.328 24.937 5.445  -25.904 H401 P0E 102 
P0E H402 2H40 H 0 0 N N N 22.065 41.422 65.362 24.567 4.159  -27.057 H402 P0E 103 
P0E H411 1H41 H 0 0 N N N 23.446 39.508 66.780 26.902 4.295  -27.947 H411 P0E 104 
P0E H412 2H41 H 0 0 N N N 24.333 40.998 67.247 26.070 5.856  -28.050 H412 P0E 105 
P0E H413 3H41 H 0 0 N N N 22.560 40.886 67.515 27.270 5.577  -26.776 H413 P0E 106 
P0E H421 1H42 H 0 0 N N N 20.997 37.612 61.014 11.802 2.969  -0.207  H421 P0E 107 
P0E H422 2H42 H 0 0 N N N 21.666 35.944 60.683 12.407 1.321  -0.216  H422 P0E 108 
P0E H431 1H43 H 0 0 N N N 19.249 35.917 61.185 10.111 0.482  -0.731  H431 P0E 109 
P0E H432 2H43 H 0 0 N N N 20.265 35.016 62.419 9.526  2.133  -0.808  H432 P0E 110 
P0E H441 1H44 H 0 0 N N N 19.273 36.167 64.052 10.681 0.815  1.711   H441 P0E 111 
P0E H442 2H44 H 0 0 N N N 19.939 37.699 63.341 10.145 2.487  1.589   H442 P0E 112 
P0E H451 1H45 H 0 0 N N N 17.950 37.866 61.881 8.362  0.035  1.169   H451 P0E 113 
P0E H452 2H45 H 0 0 N N N 17.278 36.376 62.642 7.854  1.713  1.008   H452 P0E 114 
P0E H461 1H46 H 0 0 N N N 17.190 37.464 64.814 7.181  0.911  3.199   H461 P0E 115 
P0E H462 2H46 H 0 0 N N N 18.020 38.918 64.164 8.818  0.377  3.587   H462 P0E 116 
P0E H463 3H46 H 0 0 N N N 16.361 38.508 63.610 8.464  2.110  3.430   H463 P0E 117 
P0E H471 1H47 H 0 0 N N N ?      ?      ?      11.834 1.611  -10.218 H471 P0E 118 
P0E H472 2H47 H 0 0 N N N ?      ?      ?      11.519 0.780  -8.665  H472 P0E 119 
P0E H481 1H48 H 0 0 N N N ?      ?      ?      9.198  0.228  -9.427  H481 P0E 120 
P0E H482 2H48 H 0 0 N N N ?      ?      ?      10.401 -0.411 -10.586 H482 P0E 121 
P0E H49  H49  H 0 1 N N N ?      ?      ?      8.860  1.959  -10.760 H49  P0E 122 
# 
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 
P0E O1  C2   SING N N 1   
P0E O1  C11  SING N N 2   
P0E C2  C3   SING N N 3   
P0E C2  C4   SING N N 4   
P0E C2  H2   SING N N 5   
P0E C3  O5   SING N N 6   
P0E C3  H31A SING N N 7   
P0E C3  H32A SING N N 8   
P0E C4  O6   SING N N 9   
P0E C4  H41  SING N N 10  
P0E C4  H42  SING N N 11  
P0E O5  C13  SING N N 12  
P0E O6  P8   SING N N 13  
P0E O7  P8   DOUB N N 14  
P0E P8  O9   SING N N 15  
P0E P8  O10  SING N N 16  
P0E O9  HO9  SING N N 17  
P0E O10 C47  SING N N 18  
P0E C11 O12  DOUB N N 19  
P0E C11 C15  SING N N 20  
P0E C13 O14  DOUB N N 21  
P0E C13 C24  SING N N 22  
P0E C15 C16  SING N N 23  
P0E C15 H151 SING N N 24  
P0E C15 H152 SING N N 25  
P0E C16 C17  SING N N 26  
P0E C16 H161 SING N N 27  
P0E C16 H162 SING N N 28  
P0E C17 C18  SING N N 29  
P0E C17 H171 SING N N 30  
P0E C17 H172 SING N N 31  
P0E C18 C19  SING N N 32  
P0E C18 H181 SING N N 33  
P0E C18 H182 SING N N 34  
P0E C19 C20  SING N N 35  
P0E C19 H191 SING N N 36  
P0E C19 H192 SING N N 37  
P0E C20 C21  SING N N 38  
P0E C20 H201 SING N N 39  
P0E C20 H202 SING N N 40  
P0E C21 C22  SING N N 41  
P0E C21 H211 SING N N 42  
P0E C21 H212 SING N N 43  
P0E C22 C23  DOUB N Z 44  
P0E C22 H22  SING N N 45  
P0E C23 C34  SING N N 46  
P0E C23 H23  SING N N 47  
P0E C24 C25  SING N N 48  
P0E C24 H241 SING N N 49  
P0E C24 H242 SING N N 50  
P0E C25 C26  SING N N 51  
P0E C25 H251 SING N N 52  
P0E C25 H252 SING N N 53  
P0E C26 C27  SING N N 54  
P0E C26 H261 SING N N 55  
P0E C26 H262 SING N N 56  
P0E C27 C28  SING N N 57  
P0E C27 H271 SING N N 58  
P0E C27 H272 SING N N 59  
P0E C28 C29  SING N N 60  
P0E C28 H281 SING N N 61  
P0E C28 H282 SING N N 62  
P0E C29 C30  SING N N 63  
P0E C29 H291 SING N N 64  
P0E C29 H292 SING N N 65  
P0E C30 C31  SING N N 66  
P0E C30 H301 SING N N 67  
P0E C30 H302 SING N N 68  
P0E C31 C32  DOUB N Z 69  
P0E C31 H31  SING N N 70  
P0E C32 C33  SING N N 71  
P0E C32 H32  SING N N 72  
P0E C33 C35  SING N N 73  
P0E C33 H331 SING N N 74  
P0E C33 H332 SING N N 75  
P0E C34 C42  SING N N 76  
P0E C34 H341 SING N N 77  
P0E C34 H342 SING N N 78  
P0E C35 C36  SING N N 79  
P0E C35 H351 SING N N 80  
P0E C35 H352 SING N N 81  
P0E C36 C37  SING N N 82  
P0E C36 H361 SING N N 83  
P0E C36 H362 SING N N 84  
P0E C37 C38  SING N N 85  
P0E C37 H371 SING N N 86  
P0E C37 H372 SING N N 87  
P0E C38 C39  SING N N 88  
P0E C38 H381 SING N N 89  
P0E C38 H382 SING N N 90  
P0E C39 C40  SING N N 91  
P0E C39 H391 SING N N 92  
P0E C39 H392 SING N N 93  
P0E C40 C41  SING N N 94  
P0E C40 H401 SING N N 95  
P0E C40 H402 SING N N 96  
P0E C41 H411 SING N N 97  
P0E C41 H412 SING N N 98  
P0E C41 H413 SING N N 99  
P0E C42 C43  SING N N 100 
P0E C42 H421 SING N N 101 
P0E C42 H422 SING N N 102 
P0E C43 C44  SING N N 103 
P0E C43 H431 SING N N 104 
P0E C43 H432 SING N N 105 
P0E C44 C45  SING N N 106 
P0E C44 H441 SING N N 107 
P0E C44 H442 SING N N 108 
P0E C45 C46  SING N N 109 
P0E C45 H451 SING N N 110 
P0E C45 H452 SING N N 111 
P0E C46 H461 SING N N 112 
P0E C46 H462 SING N N 113 
P0E C46 H463 SING N N 114 
P0E C47 C48  SING N N 115 
P0E C47 H471 SING N N 116 
P0E C47 H472 SING N N 117 
P0E C48 O49  SING N N 118 
P0E C48 H481 SING N N 119 
P0E C48 H482 SING N N 120 
P0E O49 H49  SING N N 121 
# 
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 
P0E SMILES           ACDLabs              10.04 O=C(OC(COP(=O)(OCCO)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCC 
P0E InChI            InChI                1.02b 
InChI=1/C39H73O9P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m0/s1/f/h43H 
P0E InChIKey         InChI                1.02b PGYPLYNHOCZJEB-YTEVBLGCDU 
P0E SMILES_CANONICAL CACTVS               3.341 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OCCO)OC(=O)CCCCCCC\C=C/CCCCCC 
P0E SMILES           CACTVS               3.341 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCO)OC(=O)CCCCCCCC=CCCCCCC 
P0E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCO)OC(=O)CCCCCCC\C=C/CCCCCC 
P0E SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCO)OC(=O)CCCCCCCC=CCCCCCC 
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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 
P0E "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[(R)-hydroxy(2-hydroxyethoxy)phosphoryl]oxy}propyl (9Z)-octadec-9-enoate" 
P0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-(hydroxy-(2-hydroxyethoxy)phosphoryl)oxy-propyl] (Z)-octadec-9-enoate"     
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