data_P42
# 
_chem_comp.id                                    P42 
_chem_comp.name                                  "(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H88 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-25 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        766.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P42 
_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        3F7D 
_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 
P42 C4   C4   C 0  1 N N N -53.926 37.499 -31.594 -1.931  -3.517 -2.961 C4   P42 1   
P42 C5   C5   C 0  1 N N N -52.699 37.947 -32.423 -2.852  -2.313 -3.174 C5   P42 2   
P42 C6   C6   C 0  1 N N N -53.461 37.596 -34.611 -1.260  -1.515 -4.781 C6   P42 3   
P42 C7   C7   C 0  1 N N N -51.103 37.606 -33.995 -2.948  -0.039 -3.931 C7   P42 4   
P42 C8   C8   C 0  1 N N N -52.380 35.719 -33.753 -1.153  -0.754 -2.509 C8   P42 5   
P42 CBX  CBX  C 0  1 N N N -69.712 41.463 -30.888 -20.708 5.392  -1.092 CBX  P42 6   
P42 CBV  CBV  C 0  1 N N N -70.100 41.351 -29.411 -19.700 4.887  -0.058 CBV  P42 7   
P42 CBS  CBS  C 0  1 N N N -69.399 40.285 -28.561 -18.392 4.517  -0.761 CBS  P42 8   
P42 CBH  CBH  C 0  1 N N N -69.267 40.551 -27.050 -17.383 4.012  0.273  CBH  P42 9   
P42 CAQ  CAQ  C 0  1 N N N -69.032 39.298 -26.195 -16.075 3.642  -0.429 CAQ  P42 10  
P42 CAP  CAP  C 0  1 N N N -69.727 38.027 -26.728 -15.066 3.137  0.605  CAP  P42 11  
P42 CAO  CAO  C 0  1 N N N -69.644 36.784 -25.814 -13.758 2.767  -0.098 CAO  P42 12  
P42 CAN  CAN  C 0  1 N N N -68.687 35.644 -26.240 -12.750 2.262  0.936  CAN  P42 13  
P42 CAM  CAM  C 0  1 N N N -67.155 35.929 -26.215 -11.441 1.893  0.234  CAM  P42 14  
P42 CAL  CAL  C 0  1 N N N -66.447 35.739 -24.859 -10.433 1.388  1.268  CAL  P42 15  
P42 CAK  CAK  C 0  1 N N N -65.121 35.962 -24.726 -9.125  1.018  0.566  CAK  P42 16  
P42 CAJ  CAJ  C 0  1 N N N -64.109 35.103 -25.519 -8.116  0.513  1.599  CAJ  P42 17  
P42 CAI  CAI  C 0  1 N N N -62.653 35.075 -24.967 -6.808  0.143  0.897  CAI  P42 18  
P42 CAH  CAH  C 0  1 N N N -61.910 33.724 -25.112 -5.799  -0.362 1.931  CAH  P42 19  
P42 CAG  CAG  C 0  1 N N N -60.436 33.760 -25.583 -4.491  -0.732 1.229  CAG  P42 20  
P42 CAF  CAF  C 0  1 N N N -59.672 32.412 -25.480 -3.483  -1.237 2.262  CAF  P42 21  
P42 CAE  CAE  C 0  1 N N N -58.163 32.486 -25.105 -2.175  -1.607 1.560  CAE  P42 22  
P42 CAD  CAD  C 0  1 N N R -57.277 33.177 -26.170 -1.166  -2.112 2.594  CAD  P42 23  
P42 OAA  OAA  O 0  1 N N N -57.192 34.552 -25.980 -0.828  -1.049 3.488  OAA  P42 24  
P42 OAC  OAC  O 0  1 N N N -57.711 32.825 -27.480 0.013   -2.566 1.926  OAC  P42 25  
P42 CAB  CAB  C 0  1 N N N -57.042 33.388 -28.610 0.928   -3.264 2.773  CAB  P42 26  
P42 CBE  CBE  C 0  1 N N S -57.751 34.571 -29.302 2.146   -3.702 1.957  CBE  P42 27  
P42 CBK  CBK  C 0  1 N N N -57.410 34.733 -30.791 1.684   -4.522 0.751  CBK  P42 28  
P42 OBL  OBL  O 0  1 N N N -56.321 35.581 -31.049 0.735   -3.766 -0.003 OBL  P42 29  
P42 PBM  PBM  P 0  1 N N N -56.546 37.197 -31.388 0.037   -4.321 -1.344 PBM  P42 30  
P42 OBF  OBF  O -1 1 N N N -56.624 38.094 -30.006 1.109   -4.515 -2.440 OBF  P42 31  
P42 OBU  OBU  O 0  1 N N N -57.738 37.412 -32.194 -0.645  -5.675 -1.045 OBU  P42 32  
P42 OBN  OBN  O 0  1 N N N -55.186 37.633 -32.234 -1.066  -3.265 -1.852 OBN  P42 33  
P42 OBD  OBD  O 0  1 N N N -59.143 34.642 -29.011 2.856   -2.547 1.505  OBD  P42 34  
P42 CBC  CBC  C 0  1 N N R -60.111 34.573 -30.045 4.262   -2.752 1.352  CBC  P42 35  
P42 OBJ  OBJ  O 0  1 N N N -59.899 33.452 -30.853 4.499   -3.615 0.238  OBJ  P42 36  
P42 CBB  CBB  C 0  1 N N N -61.521 34.600 -29.398 4.950   -1.407 1.110  CBB  P42 37  
P42 CBA  CBA  C 0  1 N N N -62.749 34.533 -30.336 6.466   -1.610 1.071  CBA  P42 38  
P42 CAZ  CAZ  C 0  1 N N N -64.050 35.185 -29.796 7.154   -0.265 0.829  CAZ  P42 39  
P42 CAY  CAY  C 0  1 N N N -65.285 35.087 -30.727 8.670   -0.467 0.789  CAY  P42 40  
P42 CAX  CAX  C 0  1 N N N -66.426 36.079 -30.445 9.358   0.878  0.548  CAX  P42 41  
P42 CAW  CAW  C 0  1 N N N -66.119 37.540 -30.837 10.875  0.675  0.508  CAW  P42 42  
P42 CAV  CAV  C 0  1 N N N -67.000 38.632 -30.207 11.563  2.020  0.267  CAV  P42 43  
P42 CAU  CAU  C 0  1 N N N -66.271 39.974 -29.954 13.079  1.817  0.227  CAU  P42 44  
P42 CAT  CAT  C 0  1 N N N -64.824 39.838 -29.443 13.767  3.162  -0.015 CAT  P42 45  
P42 CAS  CAS  C 0  1 N N N -64.565 39.397 -28.193 15.283  2.959  -0.054 CAS  P42 46  
P42 CAR  CAR  C 0  1 N N N -65.285 40.017 -26.970 15.971  4.304  -0.296 CAR  P42 47  
P42 CBI  CBI  C 0  1 N N N -64.720 39.662 -25.568 17.487  4.102  -0.336 CBI  P42 48  
P42 CBT  CBT  C 0  1 N N N -65.672 39.695 -24.355 18.175  5.447  -0.577 CBT  P42 49  
P42 CBW  CBW  C 0  1 N N N -65.986 41.071 -23.745 19.691  5.244  -0.617 CBW  P42 50  
P42 CBY  CBY  C 0  1 N N N -67.276 41.777 -24.184 20.379  6.589  -0.858 CBY  P42 51  
P42 H4   H4   H 0  1 N N N -53.790 36.434 -31.354 -2.533  -4.403 -2.759 H4   P42 52  
P42 H4A  H4A  H 0  1 N N N -53.959 38.164 -30.719 -1.334  -3.680 -3.858 H4A  P42 53  
P42 H5   H5   H 0  1 N N N -52.861 38.994 -32.717 -3.587  -2.549 -3.943 H5   P42 54  
P42 H5A  H5A  H 0  1 N N N -51.820 37.791 -31.780 -3.364  -2.078 -2.240 H5A  P42 55  
P42 H6   H6   H 0  1 N N N -54.431 37.703 -34.103 -0.667  -0.656 -5.096 H6   P42 56  
P42 H6A  H6A  H 0  1 N N N -53.168 38.562 -35.048 -1.927  -1.813 -5.590 H6A  P42 57  
P42 H6B  H6B  H 0  1 N N N -53.545 36.843 -35.408 -0.596  -2.344 -4.535 H6B  P42 58  
P42 H7   H7   H 0  1 N N N -51.020 37.715 -35.086 -3.615  -0.336 -4.739 H7   P42 59  
P42 H7A  H7A  H 0  1 N N N -50.893 38.572 -33.513 -2.355  0.820  -4.246 H7A  P42 60  
P42 H7B  H7B  H 0  1 N N N -50.378 36.856 -33.645 -3.537  0.229  -3.053 H7B  P42 61  
P42 H8   H8   H 0  1 N N N -52.361 35.426 -34.813 -0.707  0.212  -2.743 H8   P42 62  
P42 H8A  H8A  H 0  1 N N N -51.464 35.363 -33.258 -0.366  -1.500 -2.394 H8A  P42 63  
P42 H8B  H8B  H 0  1 N N N -53.259 35.272 -33.265 -1.719  -0.678 -1.580 H8B  P42 64  
P42 HBX  HBX  H 0  1 N N N -70.622 41.490 -31.506 -20.305 6.271  -1.595 HBX  P42 65  
P42 HBXA HBXA H 0  0 N N N -69.134 42.386 -31.046 -20.899 4.609  -1.826 HBXA P42 66  
P42 HBV  HBV  H 0  1 N N N -69.873 42.323 -28.950 -19.509 5.669  0.676  HBV  P42 67  
P42 HBS  HBS  H 0  1 N N N -69.979 39.357 -28.672 -18.582 3.734  -1.495 HBS  P42 68  
P42 HBSA HBSA H 0  0 N N N -68.365 40.257 -28.936 -17.988 5.396  -1.263 HBSA P42 69  
P42 HBH  HBH  H 0  1 N N N -68.410 41.224 -26.902 -17.192 4.795  1.007  HBH  P42 70  
P42 HBHA HBHA H 0  0 N N N -70.226 40.978 -26.722 -17.787 3.133  0.775  HBHA P42 71  
P42 HAQ  HAQ  H 0  1 N N N -67.949 39.105 -26.168 -16.265 2.859  -1.163 HAQ  P42 72  
P42 HAQA HAQA H 0  0 N N N -69.462 39.504 -25.204 -15.671 4.521  -0.932 HAQA P42 73  
P42 HAP  HAP  H 0  1 N N N -70.792 38.266 -26.864 -14.876 3.920  1.339  HAP  P42 74  
P42 HAPA HAPA H 0  0 N N N -69.198 37.758 -27.654 -15.470 2.258  1.107  HAPA P42 75  
P42 HAO  HAO  H 0  1 N N N -69.304 37.135 -24.829 -13.949 1.985  -0.832 HAO  P42 76  
P42 HAOA HAOA H 0  0 N N N -70.649 36.339 -25.847 -13.354 3.646  -0.600 HAOA P42 77  
P42 HAN  HAN  H 0  1 N N N -68.865 34.806 -25.549 -12.559 3.045  1.670  HAN  P42 78  
P42 HANA HANA H 0  0 N N N -68.921 35.462 -27.299 -13.153 1.383  1.439  HANA P42 79  
P42 HAM  HAM  H 0  1 N N N -66.683 35.238 -26.929 -11.632 1.110  -0.500 HAM  P42 80  
P42 HAL  HAL  H 0  1 N N N -66.938 36.437 -24.165 -10.242 2.170  2.002  HAL  P42 81  
P42 HAK  HAK  H 0  1 N N N -64.953 37.002 -25.043 -9.315  0.235  -0.169 HAK  P42 82  
P42 HAKA HAKA H 0  0 N N N -64.918 35.700 -23.677 -8.721  1.897  0.063  HAKA P42 83  
P42 HAJ  HAJ  H 0  1 N N N -64.482 34.068 -25.512 -7.926  1.296  2.333  HAJ  P42 84  
P42 HAJA HAJA H 0  0 N N N -64.042 35.563 -26.516 -8.520  -0.366 2.102  HAJA P42 85  
P42 HAI  HAI  H 0  1 N N N -62.075 35.831 -25.519 -6.998  -0.640 0.163  HAI  P42 86  
P42 HAIA HAIA H 0  0 N N N -62.733 35.265 -23.886 -6.404  1.022  0.395  HAIA P42 87  
P42 HAH  HAH  H 0  1 N N N -61.915 33.250 -24.119 -5.609  0.421  2.665  HAH  P42 88  
P42 HAG  HAG  H 0  1 N N N -60.433 34.063 -26.640 -4.682  -1.515 0.494  HAG  P42 89  
P42 HAF  HAF  H 0  1 N N N -60.170 31.817 -24.700 -3.292  -0.454 2.997  HAF  P42 90  
P42 HAFA HAFA H 0  0 N N N -59.700 31.983 -26.492 -3.886  -2.116 2.765  HAFA P42 91  
P42 HAE  HAE  H 0  1 N N N -58.075 33.057 -24.169 -2.365  -2.389 0.826  HAE  P42 92  
P42 HAEA HAEA H 0  0 N N N -57.805 31.449 -25.017 -1.771  -0.728 1.058  HAEA P42 93  
P42 HAD  HAD  H 0  1 N N N -56.249 32.805 -26.050 -1.605  -2.935 3.157  HAD  P42 94  
P42 HOAA HOAA H 0  0 N N N -57.173 34.743 -25.050 -0.432  -0.281 3.054  HOAA P42 95  
P42 HAB  HAB  H 0  1 N N N -56.063 33.751 -28.263 1.249   -2.607 3.582  HAB  P42 96  
P42 HABA HABA H 0  0 N N N -56.999 32.586 -29.361 0.437   -4.143 3.193  HABA P42 97  
P42 HBE  HBE  H 0  1 N N N -57.316 35.468 -28.837 2.802   -4.310 2.581  HBE  P42 98  
P42 HBK  HBK  H 0  1 N N N -57.165 33.738 -31.191 2.543   -4.758 0.122  HBK  P42 99  
P42 HBKA HBKA H 0  0 N N N -58.288 35.192 -31.268 1.221   -5.446 1.096  HBKA P42 100 
P42 HBC  HBC  H 0  1 N N N -60.023 35.441 -30.715 4.663   -3.208 2.257  HBC  P42 101 
P42 HOBJ HOBJ H 0  0 N N N -59.851 33.721 -31.763 4.167   -3.272 -0.603 HOBJ P42 102 
P42 HBB  HBB  H 0  1 N N N -61.582 33.726 -28.733 4.614   -0.992 0.160  HBB  P42 103 
P42 HBBA HBBA H 0  0 N N N -61.590 35.586 -28.915 4.696   -0.719 1.917  HBBA P42 104 
P42 HBA  HBA  H 0  1 N N N -62.481 35.055 -31.266 6.802   -2.024 2.021  HBA  P42 105 
P42 HAZ  HAZ  H 0  1 N N N -64.306 34.679 -28.853 6.818   0.150  -0.121 HAZ  P42 106 
P42 HAY  HAY  H 0  1 N N N -64.936 35.272 -31.754 9.007   -0.882 1.740  HAY  P42 107 
P42 HAYA HAYA H 0  0 N N N -65.709 34.087 -30.557 8.924   -1.155 -0.017 HAYA P42 108 
P42 HAX  HAX  H 0  1 N N N -67.304 35.754 -31.022 9.022   1.292  -0.402 HAX  P42 109 
P42 HAXA HAXA H 0  0 N N N -66.587 36.072 -29.357 9.105   1.566  1.355  HAXA P42 110 
P42 HAW  HAW  H 0  1 N N N -65.083 37.745 -30.530 11.211  0.260  1.459  HAW  P42 111 
P42 HAWA HAWA H 0  0 N N N -66.314 37.597 -31.918 11.128  -0.013 -0.298 HAWA P42 112 
P42 HAV  HAV  H 0  1 N N N -67.838 38.827 -30.893 11.227  2.434  -0.684 HAV  P42 113 
P42 HAVA HAVA H 0  0 N N N -67.319 38.254 -29.224 11.309  2.708  1.073  HAVA P42 114 
P42 HAU  HAU  H 0  1 N N N -66.239 40.523 -30.907 13.415  1.403  1.177  HAU  P42 115 
P42 HAUA HAUA H 0  0 N N N -66.834 40.491 -29.163 13.332  1.129  -0.580 HAUA P42 116 
P42 HAT  HAT  H 0  1 N N N -64.334 39.123 -30.120 13.431  3.577  -0.965 HAT  P42 117 
P42 HATA HATA H 0  0 N N N -64.470 40.879 -29.418 13.513  3.850  0.792  HATA P42 118 
P42 HAS  HAS  H 0  1 N N N -64.831 38.330 -28.189 15.619  2.545  0.896  HAS  P42 119 
P42 HAR  HAR  H 0  1 N N N -65.220 41.110 -27.077 15.635  4.719  -1.246 HAR  P42 120 
P42 HBI  HBI  H 0  1 N N N -64.337 38.633 -25.637 17.823  3.687  0.615  HBI  P42 121 
P42 HBIA HBIA H 0  0 N N N -63.987 40.455 -25.361 17.741  3.414  -1.142 HBIA P42 122 
P42 HBT  HBT  H 0  1 N N N -66.629 39.265 -24.686 17.839  5.861  -1.528 HBT  P42 123 
P42 HBTA HBTA H 0  0 N N N -65.148 39.141 -23.562 17.922  6.135  0.229  HBTA P42 124 
P42 HBW  HBW  H 0  1 N N N -66.060 40.925 -22.657 20.028  4.829  0.334  HBW  P42 125 
P42 HBY  HBY  H 0  1 N N N -67.919 41.946 -23.307 21.460  6.444  -0.887 HBY  P42 126 
P42 HBYA HBYA H 0  0 N N N -67.026 42.743 -24.647 20.043  7.003  -1.809 HBYA P42 127 
P42 N    N    N 1  1 N N N -52.454 37.174 -33.650 -2.053  -1.155 -3.599 N    P42 128 
P42 H77  H77  H 0  1 N N N -69.101 40.594 -31.173 -21.640 5.655  -0.592 H77  P42 129 
P42 H78  H78  H 0  1 N N N -71.158 41.049 -29.422 -20.104 4.008  0.444  H78  P42 130 
P42 H79  H79  H 0  1 N N N -67.047 36.996 -26.460 -11.038 2.772  -0.268 H79  P42 131 
P42 H80  H80  H 0  1 N N N -66.535 34.657 -24.683 -10.837 0.509  1.770  H80  P42 132 
P42 H81  H81  H 0  1 N N N -62.448 33.189 -25.908 -6.203  -1.241 2.433  H81  P42 133 
P42 H82  H82  H 0  1 N N N -59.916 34.460 -24.912 -4.088  0.147  0.726  H82  P42 134 
P42 H83  H83  H 0  1 N N N -62.976 33.464 -30.460 6.720   -2.298 0.264  H83  P42 135 
P42 H84  H84  H 0  1 N N N -63.832 36.258 -29.692 6.901   0.423  1.636  H84  P42 136 
P42 H85  H85  H 0  1 N N N -63.514 39.682 -28.038 15.536  2.272  -0.861 H85  P42 137 
P42 H86  H86  H 0  1 N N N -66.302 39.599 -26.988 15.717  4.992  0.511  H86  P42 138 
P42 H87  H87  H 0  1 N N N -65.175 41.725 -24.098 19.945  4.556  -1.423 H87  P42 139 
P42 H88  H88  H 0  1 N N N -67.808 41.148 -24.913 20.126  7.277  -0.052 H88  P42 140 
# 
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 
P42 C4  H4   SING N N 1   
P42 C4  H4A  SING N N 2   
P42 C5  C4   SING N N 3   
P42 C5  H5   SING N N 4   
P42 C5  H5A  SING N N 5   
P42 C6  N    SING N N 6   
P42 C6  H6   SING N N 7   
P42 C6  H6A  SING N N 8   
P42 C6  H6B  SING N N 9   
P42 C7  N    SING N N 10  
P42 C7  H7   SING N N 11  
P42 C7  H7A  SING N N 12  
P42 C7  H7B  SING N N 13  
P42 C8  N    SING N N 14  
P42 C8  H8   SING N N 15  
P42 C8  H8A  SING N N 16  
P42 C8  H8B  SING N N 17  
P42 CBX CBV  SING N N 18  
P42 CBX HBX  SING N N 19  
P42 CBX HBXA SING N N 20  
P42 CBV CBS  SING N N 21  
P42 CBV HBV  SING N N 22  
P42 CBS CBH  SING N N 23  
P42 CBS HBS  SING N N 24  
P42 CBS HBSA SING N N 25  
P42 CBH CAQ  SING N N 26  
P42 CBH HBH  SING N N 27  
P42 CBH HBHA SING N N 28  
P42 CAQ HAQ  SING N N 29  
P42 CAQ HAQA SING N N 30  
P42 CAP CAQ  SING N N 31  
P42 CAP CAO  SING N N 32  
P42 CAP HAP  SING N N 33  
P42 CAP HAPA SING N N 34  
P42 CAO HAO  SING N N 35  
P42 CAO HAOA SING N N 36  
P42 CAN CAO  SING N N 37  
P42 CAN CAM  SING N N 38  
P42 CAN HAN  SING N N 39  
P42 CAN HANA SING N N 40  
P42 CAM CAL  SING N N 41  
P42 CAM HAM  SING N N 42  
P42 CAL CAK  SING N N 43  
P42 CAL HAL  SING N N 44  
P42 CAK HAK  SING N N 45  
P42 CAK HAKA SING N N 46  
P42 CAJ CAK  SING N N 47  
P42 CAJ CAI  SING N N 48  
P42 CAJ HAJ  SING N N 49  
P42 CAJ HAJA SING N N 50  
P42 CAI HAI  SING N N 51  
P42 CAI HAIA SING N N 52  
P42 CAH CAI  SING N N 53  
P42 CAH HAH  SING N N 54  
P42 CAG CAH  SING N N 55  
P42 CAG CAF  SING N N 56  
P42 CAG HAG  SING N N 57  
P42 CAF CAE  SING N N 58  
P42 CAF HAF  SING N N 59  
P42 CAF HAFA SING N N 60  
P42 CAE HAE  SING N N 61  
P42 CAE HAEA SING N N 62  
P42 CAD CAE  SING N N 63  
P42 CAD OAA  SING N N 64  
P42 CAD HAD  SING N N 65  
P42 OAA HOAA SING N N 66  
P42 OAC CAD  SING N N 67  
P42 CAB OAC  SING N N 68  
P42 CAB HAB  SING N N 69  
P42 CAB HABA SING N N 70  
P42 CBE CAB  SING N N 71  
P42 CBE OBD  SING N N 72  
P42 CBE HBE  SING N N 73  
P42 CBK CBE  SING N N 74  
P42 CBK HBK  SING N N 75  
P42 CBK HBKA SING N N 76  
P42 OBL CBK  SING N N 77  
P42 PBM OBL  SING N N 78  
P42 PBM OBF  SING N N 79  
P42 OBU PBM  DOUB N N 80  
P42 OBN C4   SING N N 81  
P42 OBN PBM  SING N N 82  
P42 CBC OBD  SING N N 83  
P42 CBC CBB  SING N N 84  
P42 CBC HBC  SING N N 85  
P42 OBJ CBC  SING N N 86  
P42 OBJ HOBJ SING N N 87  
P42 CBB HBB  SING N N 88  
P42 CBB HBBA SING N N 89  
P42 CBA CBB  SING N N 90  
P42 CBA CAZ  SING N N 91  
P42 CBA HBA  SING N N 92  
P42 CAZ HAZ  SING N N 93  
P42 CAY CAZ  SING N N 94  
P42 CAY CAX  SING N N 95  
P42 CAY HAY  SING N N 96  
P42 CAY HAYA SING N N 97  
P42 CAX HAX  SING N N 98  
P42 CAX HAXA SING N N 99  
P42 CAW CAX  SING N N 100 
P42 CAW CAV  SING N N 101 
P42 CAW HAW  SING N N 102 
P42 CAW HAWA SING N N 103 
P42 CAV CAU  SING N N 104 
P42 CAV HAV  SING N N 105 
P42 CAV HAVA SING N N 106 
P42 CAU CAT  SING N N 107 
P42 CAU HAU  SING N N 108 
P42 CAU HAUA SING N N 109 
P42 CAT CAS  SING N N 110 
P42 CAT HAT  SING N N 111 
P42 CAT HATA SING N N 112 
P42 CAS CAR  SING N N 113 
P42 CAS HAS  SING N N 114 
P42 CAR CBI  SING N N 115 
P42 CAR HAR  SING N N 116 
P42 CBI CBT  SING N N 117 
P42 CBI HBI  SING N N 118 
P42 CBI HBIA SING N N 119 
P42 CBT CBW  SING N N 120 
P42 CBT HBT  SING N N 121 
P42 CBT HBTA SING N N 122 
P42 CBW HBW  SING N N 123 
P42 CBY CBW  SING N N 124 
P42 CBY HBY  SING N N 125 
P42 CBY HBYA SING N N 126 
P42 N   C5   SING N N 127 
P42 CBX H77  SING N N 128 
P42 CBV H78  SING N N 129 
P42 CAM H79  SING N N 130 
P42 CAL H80  SING N N 131 
P42 CAH H81  SING N N 132 
P42 CAG H82  SING N N 133 
P42 CBA H83  SING N N 134 
P42 CAZ H84  SING N N 135 
P42 CAS H85  SING N N 136 
P42 CAR H86  SING N N 137 
P42 CBW H87  SING N N 138 
P42 CBY H88  SING N N 139 
# 
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 
P42 SMILES           ACDLabs              10.04 [O-]P(=O)(OCC[N+](C)(C)C)OCC(OC(O)CCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCCCC 
P42 InChI            InChI                1.02b 
InChI=1/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/t40-,41+,42+/m0/s1 
P42 InChIKey         InChI                1.02b LYKCEYRWVRQPBD-FEWNNGCEBC 
P42 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCC[C@H](O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)O[C@@H](O)CCCCCCCCCCCCCCC 
P42 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCC[CH](O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)O[CH](O)CCCCCCCCCCCCCCC 
P42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCC[C@H](O)OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O[C@H](CCCCCCCCCCCCCCC)O 
P42 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(CCCCCCCCCCCCCCC)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 
P42 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate" 
P42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-[(1R)-1-hydroxyhexadecoxy]-3-[(1R)-1-hydroxyoctadecoxy]propyl] 2-trimethylazaniumylethyl phosphate"       
# 
