data_PII
# 
_chem_comp.id                                    PII 
_chem_comp.name                                  "2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HEPTADECANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H81 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-24 
_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                        825.059 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PII 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PII OI1   OI1   O 0 1 N N N 113.819 14.606 -6.951  -6.712  0.288  0.952   OI1   PII 1   
PII P1    P1    P 0 1 N N R 112.306 14.004 -6.751  -5.976  -1.140 1.038   P1    PII 2   
PII O11   O11   O 0 1 N N N 111.375 14.818 -7.573  -5.853  -1.588 2.580   O11   PII 3   
PII O13   O13   O 0 1 N N N 112.363 12.548 -7.011  -6.765  -2.147 0.293   O13   PII 4   
PII O12   O12   O 0 1 N N N 111.956 14.235 -5.171  -4.505  -1.027 0.393   O12   PII 5   
PII C21   C21   C 0 1 N N N 110.585 14.067 -4.727  -3.907  -2.320 0.499   C21   PII 6   
PII C24   C24   C 0 1 N N R 110.415 14.165 -3.192  -2.499  -2.281 -0.098  C24   PII 7   
PII O29   O29   O 0 1 N N N 110.850 15.446 -2.705  -1.693  -1.314 0.624   O29   PII 8   
PII C25   C25   C 0 1 N N N 111.185 13.033 -2.482  -2.582  -1.877 -1.571  C25   PII 9   
PII O26   O26   O 0 1 N N N 110.613 11.755 -2.833  -1.246  -1.840 -2.139  O26   PII 10  
PII CO9   CO9   C 0 1 N N N 109.926 16.294 -2.837  -0.983  -1.699 1.696   CO9   PII 11  
PII OC9   OC9   O 0 1 N N N 109.711 16.839 -3.916  -1.016  -2.851 2.060   OC9   PII 12  
PII CO6   CO6   C 0 1 N N N 110.629 10.967 -1.848  -1.074  -1.507 -3.428  CO6   PII 13  
PII OC6   OC6   O 0 1 N N N 111.296 9.929  -1.888  -2.030  -1.239 -4.116  OC6   PII 14  
PII CR1   CR1   C 0 1 N N N 109.124 16.707 -1.612  -0.146  -0.695 2.446   CR1   PII 15  
PII CR2   CR2   C 0 1 N N N 107.995 17.680 -1.963  0.554   -1.388 3.616   CR2   PII 16  
PII CL1   CL1   C 0 1 N N N 109.485 11.090 -0.849  0.312   -1.469 -4.017  CL1   PII 17  
PII CL2   CL2   C 0 1 N N N 109.879 10.671 0.558   0.229   -1.065 -5.490  CL2   PII 18  
PII CR3   CR3   C 0 1 N N N 107.104 18.177 -0.829  1.404   -0.369 4.378   CR3   PII 19  
PII CR4   CR4   C 0 1 N N N 106.938 19.688 -0.665  2.105   -1.062 5.548   CR4   PII 20  
PII CR5   CR5   C 0 1 N N N 106.710 20.513 -1.929  2.955   -0.043 6.309   CR5   PII 21  
PII CR6   CR6   C 0 1 N N N 106.449 22.011 -1.764  3.656   -0.736 7.479   CR6   PII 22  
PII CR7   CR7   C 0 1 N N N 105.643 22.690 -2.858  4.505   0.282  8.241   CR7   PII 23  
PII CR8   CR8   C 0 1 N N N 105.391 24.183 -2.717  5.206   -0.410 9.411   CR8   PII 24  
PII CR9   CR9   C 0 1 N N N 104.717 24.884 -3.886  6.056   0.608  10.172  CR9   PII 25  
PII CRA   CR10  C 0 1 N N N 105.243 24.579 -5.271  6.757   -0.084 11.342  CRA   PII 26  
PII CRB   CR11  C 0 1 N N N 104.529 25.236 -6.450  7.607   0.935  12.104  CRB   PII 27  
PII CRC   CR12  C 0 1 N N N 104.514 24.488 -7.781  8.308   0.241  13.274  CRC   PII 28  
PII CRD   CR13  C 0 1 N N N 103.306 24.708 -8.685  9.158   1.261  14.035  CRD   PII 29  
PII CRE   CR14  C 0 1 N N N 102.952 23.609 -9.680  9.859   0.568  15.205  CRE   PII 30  
PII CRF   CR15  C 0 1 N N N 102.353 24.040 -11.023 10.709  1.587  15.967  CRF   PII 31  
PII CRG   CR16  C 0 1 N N N 100.977 23.512 -11.386 11.410  0.894  17.137  CRG   PII 32  
PII CL3   CL3   C 0 1 N N N 109.091 11.293 1.700   1.637   -1.026 -6.089  CL3   PII 33  
PII CL4   CL4   C 0 1 N N N 109.736 12.464 2.423   1.554   -0.622 -7.562  CL4   PII 34  
PII CL5   CL5   C 0 1 N N N 109.124 13.846 2.226   2.962   -0.583 -8.160  CL5   PII 35  
PII CL6   CL6   C 0 1 N N N 108.754 14.631 3.484   2.879   -0.179 -9.633  CL6   PII 36  
PII CL7   CL7   C 0 1 N N N 108.248 16.056 3.306   4.286   -0.140 -10.232 CL7   PII 37  
PII CL8   CL8   C 0 1 N N N 109.208 17.171 3.658   4.203   0.264  -11.705 CL8   PII 38  
PII CL9   CL9   C 0 1 N N N 109.413 17.468 5.132   5.611   0.302  -12.303 CL9   PII 39  
PII CLA   CL10  C 0 1 N N N 109.659 18.919 5.516   5.528   0.707  -13.776 CLA   PII 40  
PII CLB   CL11  C 0 1 N N N 110.994 19.266 6.148   6.936   0.746  -14.374 CLB   PII 41  
PII CLC   CL12  C 0 1 N N N 112.099 19.776 5.226   6.853   1.150  -15.848 CLC   PII 42  
PII CLD   CL13  C 0 1 N N N 112.526 21.243 5.354   8.261   1.189  -16.446 CLD   PII 43  
PII CLE   CL14  C 0 1 N N N 113.577 21.754 4.366   8.178   1.593  -17.919 CLE   PII 44  
PII CLF   CL15  C 0 1 N N N 113.469 23.196 3.881   9.586   1.632  -18.517 CLF   PII 45  
PII CI1   CI1   C 0 1 N N N 114.134 16.073 -7.071  -8.005  0.123  1.537   CI1   PII 46  
PII CI2   CI2   C 0 1 N N R 113.508 16.695 -8.385  -8.147  1.066  2.734   CI2   PII 47  
PII CI3   CI3   C 0 1 N N R 113.870 18.223 -8.474  -7.980  2.513  2.266   CI3   PII 48  
PII CI4   CI4   C 0 1 N N N 115.406 18.432 -8.465  -9.055  2.841  1.228   CI4   PII 49  
PII CI5   CI5   C 0 1 N N S 116.040 17.818 -7.184  -8.913  1.898  0.031   CI5   PII 50  
PII CI6   CI6   C 0 1 N N R 115.700 16.295 -7.078  -9.080  0.451  0.499   CI6   PII 51  
PII OI2   OI2   O 0 1 N N N 113.966 16.007 -9.562  -9.441  0.901  3.319   OI2   PII 52  
PII OI3   OI3   O 0 1 N N N 113.316 18.786 -9.659  -8.113  3.394  3.383   OI3   PII 53  
PII OI4   OI4   O 0 1 N N N 115.708 19.837 -8.535  -8.899  4.192  0.791   OI4   PII 54  
PII OI5   OI5   O 0 1 N N N 117.458 18.016 -7.197  -9.917  2.204  -0.938  OI5   PII 55  
PII OI6   OI6   O 0 1 N N N 116.289 15.738 -5.886  -8.947  -0.428 -0.618  OI6   PII 56  
PII H11   H11   H 0 1 N N N 110.499 14.469 -7.457  -5.333  -0.907 3.028   H11   PII 57  
PII H211  1H21  H 0 0 N N N 110.161 13.110 -5.110  -4.512  -3.046 -0.042  H211  PII 58  
PII H212  2H21  H 0 0 N N N 109.912 14.789 -5.245  -3.848  -2.608 1.549   H212  PII 59  
PII H24   H24   H 0 1 N N N 109.332 14.052 -2.954  -2.043  -3.268 -0.017  H24   PII 60  
PII H251  1H25  H 0 0 N N N 111.227 13.184 -1.378  -3.188  -2.603 -2.114  H251  PII 61  
PII H252  2H25  H 0 0 N N N 112.279 13.074 -2.693  -3.039  -0.890 -1.652  H252  PII 62  
PII HR11  1HR1  H 0 0 N N N 109.786 17.126 -0.818  -0.787  0.100  2.826   HR11  PII 63  
PII HR12  2HR1  H 0 0 N N N 108.734 15.817 -1.065  0.600   -0.271 1.775   HR12  PII 64  
PII HR21  1HR2  H 0 0 N N N 107.357 17.230 -2.759  1.195   -2.184 3.236   HR21  PII 65  
PII HR22  2HR2  H 0 0 N N N 108.422 18.556 -2.505  -0.192  -1.813 4.287   HR22  PII 66  
PII HL11  1HL1  H 0 0 N N N 108.590 10.524 -1.197  0.917   -0.743 -3.475  HL11  PII 67  
PII HL12  2HL1  H 0 0 N N N 109.061 12.121 -0.854  0.769   -2.456 -3.936  HL12  PII 68  
PII HL21  1HL2  H 0 0 N N N 110.968 10.854 0.712   -0.375  -1.791 -6.033  HL21  PII 69  
PII HL22  2HL2  H 0 0 N N N 109.844 9.560  0.641   -0.227  -0.078 -5.571  HL22  PII 70  
PII HR31  1HR3  H 0 0 N N N 107.457 17.740 0.134   0.763   0.426  4.758   HR31  PII 71  
PII HR32  2HR3  H 0 0 N N N 106.098 17.705 -0.918  2.150   0.054  3.707   HR32  PII 72  
PII HR41  1HR4  H 0 0 N N N 107.815 20.097 -0.111  2.746   -1.858 5.168   HR41  PII 73  
PII HR42  2HR4  H 0 0 N N N 106.117 19.892 0.062   1.358   -1.486 6.219   HR42  PII 74  
PII HR51  1HR5  H 0 0 N N N 105.880 20.059 -2.519  2.314   0.752  6.689   HR51  PII 75  
PII HR52  2HR5  H 0 0 N N N 107.569 20.364 -2.624  3.701   0.381  5.638   HR52  PII 76  
PII HR61  1HR6  H 0 0 N N N 107.418 22.546 -1.627  4.296   -1.532 7.099   HR61  PII 77  
PII HR62  2HR6  H 0 0 N N N 105.969 22.200 -0.775  2.909   -1.160 8.150   HR62  PII 78  
PII HR71  1HR7  H 0 0 N N N 104.669 22.161 -2.982  3.865   1.078  8.621   HR71  PII 79  
PII HR72  2HR7  H 0 0 N N N 106.118 22.487 -3.846  5.252   0.707  7.570   HR72  PII 80  
PII HR81  1HR8  H 0 0 N N N 106.349 24.700 -2.476  5.847   -1.205 9.031   HR81  PII 81  
PII HR82  2HR8  H 0 0 N N N 104.812 24.375 -1.784  4.460   -0.834 10.082  HR82  PII 82  
PII HR91  1HR9  H 0 0 N N N 104.532 25.979 -3.783  5.415   1.404  10.553  HR91  PII 83  
PII HR92  2HR9  H 0 0 N N N 103.759 24.367 -4.127  6.803   1.033  9.501   HR92  PII 84  
PII "HC'" "HC'" H 0 1 N N N 105.269 23.475 -5.422  7.398   -0.879 10.962  "HC'" PII 85  
PII HF    HF    H 0 1 N N N 106.331 24.820 -5.316  6.011   -0.508 12.014  HF    PII 86  
PII HG    HG    H 0 1 N N N 104.947 26.258 -6.608  6.966   1.730  12.484  HG    PII 87  
PII HG1   1HG   H 0 1 N N N 103.482 25.480 -6.155  8.354   1.359  11.433  HG1   PII 88  
PII HH    HH    H 0 1 N N N 104.646 23.397 -7.596  8.949   -0.553 12.894  HH    PII 89  
PII HH1   1HH   H 0 1 N N N 105.448 24.716 -8.346  7.561   -0.182 13.945  HH1   PII 90  
PII HI    HI    H 0 1 N N N 103.428 25.672 -9.232  8.517   2.056  14.416  HI    PII 91  
PII HJ    HJ    H 0 1 N N N 102.414 24.934 -8.056  9.905   1.685  13.364  HJ    PII 92  
PII HK    HK    H 0 1 N N N 102.272 22.873 -9.191  10.500  -0.227 14.825  HK    PII 93  
PII HL    HL    H 0 1 N N N 103.850 22.973 -9.863  9.112   0.143  15.877  HL    PII 94  
PII HM    HM    H 0 1 N N N 103.069 23.791 -11.841 10.068  2.382  16.347  HM    PII 95  
PII HN    HN    H 0 1 N N N 102.346 25.154 -11.081 11.456  2.011  15.296  HN    PII 96  
PII HO    HO    H 0 1 N N N 100.261 23.761 -10.568 12.015  1.620  17.680  HO    PII 97  
PII HP    HP    H 0 1 N N N 100.541 23.826 -12.363 10.663  0.469  17.808  HP    PII 98  
PII HQ    HQ    H 0 1 N N N 100.984 22.399 -11.328 12.051  0.098  16.757  HQ    PII 99  
PII HL31  1HL3  H 0 0 N N N 108.819 10.503 2.439   2.242   -0.300 -5.546  HL31  PII 100 
PII HL32  2HL3  H 0 0 N N N 108.080 11.591 1.336   2.093   -2.013 -6.008  HL32  PII 101 
PII HL41  1HL4  H 0 0 N N N 110.820 12.503 2.164   0.949   -1.348 -8.104  HL41  PII 102 
PII HL42  2HL4  H 0 0 N N N 109.788 12.238 3.514   1.097   0.364  -7.643  HL42  PII 103 
PII HL51  1HL5  H 0 0 N N N 108.231 13.765 1.563   3.567   0.142  -7.618  HL51  PII 104 
PII HL52  2HL5  H 0 0 N N N 109.799 14.463 1.589   3.418   -1.569 -8.079  HL52  PII 105 
PII HL61  1HL6  H 0 0 N N N 109.622 14.634 4.184   2.273   -0.905 -10.176 HL61  PII 106 
PII HL62  2HL6  H 0 0 N N N 108.010 14.048 4.075   2.422   0.807  -9.714  HL62  PII 107 
PII HL71  1HL7  H 0 0 N N N 107.298 16.188 3.875   4.892   0.585  -9.689  HL71  PII 108 
PII HL72  2HL7  H 0 0 N N N 107.883 16.194 2.262   4.743   -1.126 -10.151 HL72  PII 109 
PII HL81  1HL8  H 0 0 N N N 108.902 18.104 3.130   3.598   -0.462 -12.247 HL81  PII 110 
PII HL82  2HL8  H 0 0 N N N 110.195 16.976 3.178   3.747   1.250  -11.786 HL82  PII 111 
PII HL91  1HL9  H 0 0 N N N 110.240 16.833 5.528   6.217   1.029  -11.760 HL91  PII 112 
PII HL92  2HL9  H 0 0 N N N 108.550 17.070 5.715   6.068   -0.683 -12.222 HL92  PII 113 
PII HR    HR    H 0 1 N N N 108.836 19.267 6.183   4.923   -0.018 -14.319 HR    PII 114 
PII HS    HS    H 0 1 N N N 109.496 19.568 4.624   5.072   1.693  -13.857 HS    PII 115 
PII HT    HT    H 0 1 N N N 111.370 18.387 6.723   7.541   1.472  -13.832 HT    PII 116 
PII HU    HU    H 0 1 N N N 110.832 20.001 6.971   7.392   -0.240 -14.294 HU    PII 117 
PII HV    HV    H 0 1 N N N 111.815 19.570 4.168   6.248   0.424  -16.390 HV    PII 118 
PII HW    HW    H 0 1 N N N 112.997 19.124 5.337   6.397   2.136  -15.929 HW    PII 119 
PII HX1   HX1   H 0 1 N N N 112.871 21.439 6.396   8.866   1.915  -15.903 HX1   PII 120 
PII HX2   HX2   H 0 1 N N N 111.624 21.897 5.307   8.717   0.202  -16.365 HX2   PII 121 
PII HY1   HY1   H 0 1 N N N 113.608 21.074 3.483   7.572   0.867  -18.462 HY1   PII 122 
PII HY2   HY2   H 0 1 N N N 114.592 21.590 4.797   7.721   2.580  -18.000 HY2   PII 123 
PII HZ1   HZ1   H 0 1 N N N 113.438 23.876 4.764   9.527   1.920  -19.567 HZ1   PII 124 
PII HZ2   HZ2   H 0 1 N N N 114.235 23.568 3.161   10.191  2.358  -17.975 HZ2   PII 125 
PII HZ3   HZ3   H 0 1 N N N 112.454 23.360 3.450   10.042  0.645  -18.436 HZ3   PII 126 
PII HI1   HI1   H 0 1 N N N 113.704 16.602 -6.188  -8.124  -0.907 1.870   HI1   PII 127 
PII HI2   HI2   H 0 1 N N N 112.399 16.598 -8.328  -7.382  0.833  3.473   HI2   PII 128 
PII HI3   HI3   H 0 1 N N N 113.433 18.746 -7.592  -6.994  2.639  1.819   HI3   PII 129 
PII HI4   HI4   H 0 1 N N N 115.842 17.927 -9.358  -10.042 2.715  1.674   HI4   PII 130 
PII HI5   HI5   H 0 1 N N N 115.617 18.339 -6.294  -7.927  2.024  -0.415  HI5   PII 131 
PII HI6   HI6   H 0 1 N N N 116.129 15.772 -7.964  -10.067 0.325  0.945   HI6   PII 132 
PII HA    HA    H 0 1 N N N 113.590 16.380 -10.351 -9.489  1.511  4.067   HA    PII 133 
PII HB    HB    H 0 1 N N N 113.535 19.709 -9.713  -8.002  4.293  3.046   HB    PII 134 
PII HC    HC    H 0 1 N N N 116.649 19.965 -8.530  -9.594  4.357  0.139   HC    PII 135 
PII HD    HD    H 0 1 N N N 117.664 18.941 -7.261  -9.776  3.123  -1.206  HD    PII 136 
PII HE    HE    H 0 1 N N N 117.230 15.871 -5.890  -9.642  -0.189 -1.247  HE    PII 137 
# 
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 
PII OI1 P1    SING N N 1   
PII OI1 CI1   SING N N 2   
PII P1  O11   SING N N 3   
PII P1  O13   DOUB N N 4   
PII P1  O12   SING N N 5   
PII O11 H11   SING N N 6   
PII O12 C21   SING N N 7   
PII C21 C24   SING N N 8   
PII C21 H211  SING N N 9   
PII C21 H212  SING N N 10  
PII C24 O29   SING N N 11  
PII C24 C25   SING N N 12  
PII C24 H24   SING N N 13  
PII O29 CO9   SING N N 14  
PII C25 O26   SING N N 15  
PII C25 H251  SING N N 16  
PII C25 H252  SING N N 17  
PII O26 CO6   SING N N 18  
PII CO9 OC9   DOUB N N 19  
PII CO9 CR1   SING N N 20  
PII CO6 OC6   DOUB N N 21  
PII CO6 CL1   SING N N 22  
PII CR1 CR2   SING N N 23  
PII CR1 HR11  SING N N 24  
PII CR1 HR12  SING N N 25  
PII CR2 CR3   SING N N 26  
PII CR2 HR21  SING N N 27  
PII CR2 HR22  SING N N 28  
PII CL1 CL2   SING N N 29  
PII CL1 HL11  SING N N 30  
PII CL1 HL12  SING N N 31  
PII CL2 CL3   SING N N 32  
PII CL2 HL21  SING N N 33  
PII CL2 HL22  SING N N 34  
PII CR3 CR4   SING N N 35  
PII CR3 HR31  SING N N 36  
PII CR3 HR32  SING N N 37  
PII CR4 CR5   SING N N 38  
PII CR4 HR41  SING N N 39  
PII CR4 HR42  SING N N 40  
PII CR5 CR6   SING N N 41  
PII CR5 HR51  SING N N 42  
PII CR5 HR52  SING N N 43  
PII CR6 CR7   SING N N 44  
PII CR6 HR61  SING N N 45  
PII CR6 HR62  SING N N 46  
PII CR7 CR8   SING N N 47  
PII CR7 HR71  SING N N 48  
PII CR7 HR72  SING N N 49  
PII CR8 CR9   SING N N 50  
PII CR8 HR81  SING N N 51  
PII CR8 HR82  SING N N 52  
PII CR9 CRA   SING N N 53  
PII CR9 HR91  SING N N 54  
PII CR9 HR92  SING N N 55  
PII CRA CRB   SING N N 56  
PII CRA "HC'" SING N N 57  
PII CRA HF    SING N N 58  
PII CRB CRC   SING N N 59  
PII CRB HG    SING N N 60  
PII CRB HG1   SING N N 61  
PII CRC CRD   SING N N 62  
PII CRC HH    SING N N 63  
PII CRC HH1   SING N N 64  
PII CRD CRE   SING N N 65  
PII CRD HI    SING N N 66  
PII CRD HJ    SING N N 67  
PII CRE CRF   SING N N 68  
PII CRE HK    SING N N 69  
PII CRE HL    SING N N 70  
PII CRF CRG   SING N N 71  
PII CRF HM    SING N N 72  
PII CRF HN    SING N N 73  
PII CRG HO    SING N N 74  
PII CRG HP    SING N N 75  
PII CRG HQ    SING N N 76  
PII CL3 CL4   SING N N 77  
PII CL3 HL31  SING N N 78  
PII CL3 HL32  SING N N 79  
PII CL4 CL5   SING N N 80  
PII CL4 HL41  SING N N 81  
PII CL4 HL42  SING N N 82  
PII CL5 CL6   SING N N 83  
PII CL5 HL51  SING N N 84  
PII CL5 HL52  SING N N 85  
PII CL6 CL7   SING N N 86  
PII CL6 HL61  SING N N 87  
PII CL6 HL62  SING N N 88  
PII CL7 CL8   SING N N 89  
PII CL7 HL71  SING N N 90  
PII CL7 HL72  SING N N 91  
PII CL8 CL9   SING N N 92  
PII CL8 HL81  SING N N 93  
PII CL8 HL82  SING N N 94  
PII CL9 CLA   SING N N 95  
PII CL9 HL91  SING N N 96  
PII CL9 HL92  SING N N 97  
PII CLA CLB   SING N N 98  
PII CLA HR    SING N N 99  
PII CLA HS    SING N N 100 
PII CLB CLC   SING N N 101 
PII CLB HT    SING N N 102 
PII CLB HU    SING N N 103 
PII CLC CLD   SING N N 104 
PII CLC HV    SING N N 105 
PII CLC HW    SING N N 106 
PII CLD CLE   SING N N 107 
PII CLD HX1   SING N N 108 
PII CLD HX2   SING N N 109 
PII CLE CLF   SING N N 110 
PII CLE HY1   SING N N 111 
PII CLE HY2   SING N N 112 
PII CLF HZ1   SING N N 113 
PII CLF HZ2   SING N N 114 
PII CLF HZ3   SING N N 115 
PII CI1 CI2   SING N N 116 
PII CI1 CI6   SING N N 117 
PII CI1 HI1   SING N N 118 
PII CI2 CI3   SING N N 119 
PII CI2 OI2   SING N N 120 
PII CI2 HI2   SING N N 121 
PII CI3 CI4   SING N N 122 
PII CI3 OI3   SING N N 123 
PII CI3 HI3   SING N N 124 
PII CI4 CI5   SING N N 125 
PII CI4 OI4   SING N N 126 
PII CI4 HI4   SING N N 127 
PII CI5 CI6   SING N N 128 
PII CI5 OI5   SING N N 129 
PII CI5 HI5   SING N N 130 
PII CI6 OI6   SING N N 131 
PII CI6 HI6   SING N N 132 
PII OI2 HA    SING N N 133 
PII OI3 HB    SING N N 134 
PII OI4 HC    SING N N 135 
PII OI5 HD    SING N N 136 
PII OI6 HE    SING N N 137 
# 
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 
PII SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCC 
PII InChI            InChI                1.02b 
;InChI=1/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1/f/h50H
;
PII InChIKey         InChI                1.02b QVAGJHIIXLLVCI-FQWYFMNUDU 
PII SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 
PII SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O 
PII SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O 
PII SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)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 
PII "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2-(hexadecanoyloxy)-1-({[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}methyl)ethyl heptadecanoate" 
PII "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] heptadecanoate"              
# 
