data_B7N
# 
_chem_comp.id                                    B7N 
_chem_comp.name                                  "(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H85 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-16 
_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                        865.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B7N 
_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        3B7N 
_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 
B7N C1   C1   C 0 1 N N N -11.128 -4.641 -9.051  16.288  -10.446 -2.441 C1   B7N 1   
B7N C2   C2   C 0 1 N N N -11.053 -3.219 -8.493  15.355  -9.553  -1.619 C2   B7N 2   
B7N C3   C3   C 0 1 N N N -11.267 -2.190 -9.605  15.767  -8.090  -1.792 C3   B7N 3   
B7N C4   C4   C 0 1 N N N -11.152 -0.764 -9.063  14.834  -7.198  -0.971 C4   B7N 4   
B7N O1   O1   O 0 1 N N N -19.097 4.154  -28.282 -0.994  3.679   -5.560 O1   B7N 5   
B7N O2   O2   O 0 1 N N N -19.936 4.494  -25.578 0.552   3.929   -3.208 O2   B7N 6   
B7N O3   O3   O 0 1 N N N -20.532 7.119  -24.745 -0.816  3.924   -0.737 O3   B7N 7   
B7N C21  C21  C 0 1 N N N -6.902  -1.304 -5.015  -20.029 -7.424  -1.469 C21  B7N 8   
B7N C22  C22  C 0 1 N N N -7.798  -0.315 -5.763  -19.045 -6.995  -0.379 C22  B7N 9   
B7N C18  C18  C 0 1 N N N -7.102  0.209  -7.020  -17.812 -6.360  -1.026 C18  B7N 10  
B7N C19  C19  C 0 1 N N N -7.986  1.212  -7.763  -16.829 -5.931  0.065  C19  B7N 11  
B7N C28  C28  C 0 1 N N N -7.273  1.736  -9.010  -15.596 -5.296  -0.582 C28  B7N 12  
B7N C29  C29  C 0 1 N N N -8.134  2.744  -9.773  -14.612 -4.867  0.508  C29  B7N 13  
B7N C30  C30  C 0 1 N N N -7.351  3.295  -10.965 -13.379 -4.233  -0.138 C30  B7N 14  
B7N C31  C31  C 0 1 N N N -8.150  4.327  -11.763 -12.395 -3.803  0.952  C31  B7N 15  
B7N C32  C32  C 0 1 N N N -9.402  3.716  -12.394 -11.162 -3.169  0.305  C32  B7N 16  
B7N C33  C33  C 0 1 N N N -9.999  4.679  -13.422 -10.179 -2.739  1.395  C33  B7N 17  
B7N C34  C34  C 0 1 N N N -11.239 4.082  -14.088 -8.946  -2.105  0.749  C34  B7N 18  
B7N C35  C35  C 0 1 N N N -11.708 4.955  -15.254 -7.962  -1.675  1.839  C35  B7N 19  
B7N C36  C36  C 0 1 N N N -12.999 4.405  -15.863 -6.729  -1.041  1.192  C36  B7N 20  
B7N C37  C37  C 0 1 N N N -13.443 5.236  -17.068 -5.745  -0.611  2.283  C37  B7N 21  
B7N C38  C38  C 0 1 N N N -14.833 4.809  -17.547 -4.512  0.023   1.636  C38  B7N 22  
B7N C39  C39  C 0 1 N N N -14.860 3.329  -17.934 -3.529  0.452   2.726  C39  B7N 23  
B7N C40  C40  C 0 1 N N N -16.277 2.870  -18.285 -2.296  1.087   2.080  C40  B7N 24  
B7N C42  C42  C 0 1 N N N -16.815 3.544  -19.549 -1.327  1.510   3.154  C42  B7N 25  
B7N O7   O7   O 0 1 N N N -16.064 3.806  -20.489 -1.595  1.323   4.317  O7   B7N 26  
B7N O9   O9   O 0 1 N N N -18.141 3.832  -19.633 -0.166  2.094   2.818  O9   B7N 27  
B7N C45  C45  C 0 1 N N N -18.465 4.427  -20.899 0.719   2.475   3.904  C45  B7N 28  
B7N C15  C15  C 0 1 N N R -19.969 4.630  -20.996 1.982   3.121   3.331  C15  B7N 29  
B7N C16  C16  C 0 1 N N N -20.315 5.291  -22.331 1.591   4.290   2.424  C16  B7N 30  
B7N O10  O10  O 0 1 N N N -19.564 6.497  -22.488 0.680   3.832   1.423  O10  B7N 31  
B7N P    P    P 0 1 N N S -20.168 7.744  -23.306 0.059   4.797   0.294  P    B7N 32  
B7N O4   O4   O 0 1 N N N -19.096 8.753  -23.457 1.156   5.471   -0.437 O4   B7N 33  
B7N O5   O5   O 0 1 N N N -21.424 8.144  -22.633 -0.879  5.904   0.992  O5   B7N 34  
B7N C43  C43  C 0 1 N N N -19.507 6.868  -25.710 -1.413  4.476   -1.912 C43  B7N 35  
B7N C41  C41  C 0 1 N N R -19.834 5.592  -26.488 -0.866  3.758   -3.148 C41  B7N 36  
B7N C26  C26  C 0 1 N N S -18.739 5.309  -27.520 -1.505  4.349   -4.406 C26  B7N 37  
B7N C17  C17  C 0 1 N N N -18.563 6.495  -28.471 -3.023  4.166   -4.341 C17  B7N 38  
B7N O13  O13  O 0 1 N N N -17.468 6.224  -29.350 -3.620  4.718   -5.516 O13  B7N 39  
B7N C20  C20  C 0 1 N N R -18.276 7.781  -27.692 -3.570  4.884   -3.105 C20  B7N 40  
B7N O12  O12  O 0 1 N N N -18.201 8.880  -28.604 -4.988  4.713   -3.044 O12  B7N 41  
B7N C44  C44  C 0 1 N N R -19.389 8.048  -26.676 -2.931  4.293   -1.847 C44  B7N 42  
B7N O11  O11  O 0 1 N N N -20.628 8.205  -27.372 -3.240  2.900   -1.765 O11  B7N 43  
B7N O8   O8   O 0 1 N N N -20.433 5.482  -19.937 2.721   2.137   2.561  O8   B7N 44  
B7N C27  C27  C 0 1 N N N -21.018 4.754  -18.948 4.055   2.279   2.511  C27  B7N 45  
B7N O6   O6   O 0 1 N N N -21.087 3.529  -19.043 4.587   3.195   3.092  O6   B7N 46  
B7N C25  C25  C 0 1 N N N -21.613 5.468  -17.732 4.889   1.296   1.731  C25  B7N 47  
B7N C24  C24  C 0 1 N N N -20.616 5.595  -16.579 6.366   1.683   1.836  C24  B7N 48  
B7N C23  C23  C 0 1 N N N -20.040 4.235  -16.181 7.213   0.685   1.044  C23  B7N 49  
B7N C14  C14  C 0 1 N N N -19.210 4.340  -14.899 8.689   1.072   1.150  C14  B7N 50  
B7N C13  C13  C 0 1 N N N -18.520 3.011  -14.586 9.536   0.074   0.357  C13  B7N 51  
B7N C12  C12  C 0 1 N N N -17.806 3.059  -13.234 11.012  0.461   0.463  C12  B7N 52  
B7N C11  C11  C 0 1 N N N -17.085 1.738  -12.952 11.859  -0.537  -0.329 C11  B7N 53  
B7N C10  C10  C 0 1 N N N -16.587 1.717  -11.656 13.313  -0.156  -0.225 C10  B7N 54  
B7N C9   C9   C 0 1 N N N -15.247 1.446  -11.399 14.197  -1.044  0.156  C9   B7N 55  
B7N C8   C8   C 0 1 N N N -14.352 1.185  -12.429 13.792  -2.486  0.326  C8   B7N 56  
B7N C7   C7   C 0 1 N N N -12.916 1.208  -11.901 14.725  -3.378  -0.495 C7   B7N 57  
B7N C6   C6   C 0 1 N N N -12.728 0.164  -10.798 14.313  -4.842  -0.322 C6   B7N 58  
B7N C5   C5   C 0 1 N N N -11.331 0.262  -10.183 15.246  -5.734  -1.144 C5   B7N 59  
B7N H1   H1   H 0 1 N N N -11.146 -4.604 -10.150 17.314  -10.314 -2.097 H1   B7N 60  
B7N H1A  H1A  H 0 1 N N N -10.249 -5.212 -8.718  15.995  -11.488 -2.318 H1A  B7N 61  
B7N H1B  H1B  H 0 1 N N N -12.043 -5.130 -8.686  16.219  -10.171 -3.494 H1B  B7N 62  
B7N H2   H2   H 0 1 N N N -11.834 -3.091 -7.730  14.330  -9.686  -1.963 H2   B7N 63  
B7N H2A  H2A  H 0 1 N N N -10.057 -3.063 -8.053  15.424  -9.828  -0.567 H2A  B7N 64  
B7N H3   H3   H 0 1 N N N -10.503 -2.340 -10.382 16.792  -7.958  -1.449 H3   B7N 65  
B7N H3A  H3A  H 0 1 N N N -12.276 -2.327 -10.021 15.698  -7.815  -2.845 H3A  B7N 66  
B7N H4   H4   H 0 1 N N N -11.932 -0.605 -8.304  13.809  -7.330  -1.315 H4   B7N 67  
B7N H4A  H4A  H 0 1 N N N -10.152 -0.634 -8.623  14.903  -7.472  0.082  H4A  B7N 68  
B7N HO1  HO1  H 0 1 N N N -19.176 4.391  -29.199 -1.356  4.002   -6.396 HO1  B7N 69  
B7N HO2  HO2  H 0 1 N N N -19.959 3.679  -26.066 0.967   3.499   -3.968 HO2  B7N 70  
B7N H21  H21  H 0 1 N N N -6.687  -2.167 -5.662  -20.907 -7.876  -1.009 H21  B7N 71  
B7N H21A H21A H 0 0 N N N -5.959  -0.809 -4.740  -20.331 -6.553  -2.050 H21A B7N 72  
B7N H21B H21B H 0 0 N N N -7.416  -1.648 -4.105  -19.549 -8.150  -2.126 H21B B7N 73  
B7N H22  H22  H 0 1 N N N -8.728  -0.825 -6.055  -19.525 -6.269  0.278  H22  B7N 74  
B7N H22A H22A H 0 0 N N N -8.014  0.535  -5.100  -18.743 -7.866  0.202  H22A B7N 75  
B7N H18  H18  H 0 1 N N N -6.166  0.707  -6.728  -17.333 -7.086  -1.683 H18  B7N 76  
B7N H18A H18A H 0 0 N N N -6.900  -0.641 -7.688  -18.115 -5.489  -1.606 H18A B7N 77  
B7N H19  H19  H 0 1 N N N -8.920  0.715  -8.064  -17.308 -5.205  0.721  H19  B7N 78  
B7N H19A H19A H 0 0 N N N -8.202  2.059  -7.095  -16.527 -6.803  0.645  H19A B7N 79  
B7N H28  H28  H 0 1 N N N -6.340  2.230  -8.702  -15.116 -6.022  -1.239 H28  B7N 80  
B7N H28A H28A H 0 0 N N N -7.071  0.883  -9.675  -15.898 -4.425  -1.163 H28A B7N 81  
B7N H29  H29  H 0 1 N N N -9.046  2.246  -10.134 -15.092 -4.141  1.165  H29  B7N 82  
B7N H29A H29A H 0 0 N N N -8.405  3.572  -9.102  -14.310 -5.739  1.089  H29A B7N 83  
B7N H30  H30  H 0 1 N N N -6.437  3.777  -10.589 -12.899 -4.958  -0.795 H30  B7N 84  
B7N H30A H30A H 0 0 N N N -7.124  2.454  -11.636 -13.681 -3.361  -0.719 H30A B7N 85  
B7N H31  H31  H 0 1 N N N -8.457  5.136  -11.084 -12.875 -3.078  1.609  H31  B7N 86  
B7N H31A H31A H 0 0 N N N -7.508  4.704  -12.573 -12.093 -4.675  1.532  H31A B7N 87  
B7N H32  H32  H 0 1 N N N -9.133  2.774  -12.894 -10.683 -3.894  -0.352 H32  B7N 88  
B7N H32A H32A H 0 0 N N N -10.145 3.526  -11.606 -11.465 -2.297  -0.275 H32A B7N 89  
B7N H33  H33  H 0 1 N N N -10.283 5.612  -12.913 -10.658 -2.014  2.052  H33  B7N 90  
B7N H33A H33A H 0 0 N N N -9.244  4.870  -14.199 -9.876  -3.611  1.976  H33A B7N 91  
B7N H34  H34  H 0 1 N N N -10.993 3.079  -14.468 -8.466  -2.830  0.092  H34  B7N 92  
B7N H34A H34A H 0 0 N N N -12.046 4.027  -13.343 -9.248  -1.233  0.168  H34A B7N 93  
B7N H35  H35  H 0 1 N N N -11.892 5.975  -14.886 -8.442  -0.950  2.496  H35  B7N 94  
B7N H35A H35A H 0 0 N N N -10.927 4.958  -16.028 -7.660  -2.547  2.420  H35A B7N 95  
B7N H36  H36  H 0 1 N N N -12.825 3.369  -16.190 -6.249  -1.766  0.535  H36  B7N 96  
B7N H36A H36A H 0 0 N N N -13.790 4.448  -15.100 -7.031  -0.169  0.612  H36A B7N 97  
B7N H37  H37  H 0 1 N N N -13.475 6.297  -16.778 -6.225  0.114   2.940  H37  B7N 98  
B7N H37A H37A H 0 0 N N N -12.726 5.078  -17.887 -5.443  -1.483  2.863  H37A B7N 99  
B7N H38  H38  H 0 1 N N N -15.556 4.977  -16.735 -4.033  -0.702  0.979  H38  B7N 100 
B7N H38A H38A H 0 0 N N N -15.093 5.405  -18.435 -4.814  0.895   1.056  H38A B7N 101 
B7N H39  H39  H 0 1 N N N -14.211 3.179  -18.809 -4.008  1.178   3.383  H39  B7N 102 
B7N H39A H39A H 0 0 N N N -14.506 2.739  -17.076 -3.226  -0.419  3.307  H39A B7N 103 
B7N H40  H40  H 0 1 N N N -16.260 1.783  -18.450 -1.816  0.361   1.423  H40  B7N 104 
B7N H40A H40A H 0 0 N N N -16.937 3.148  -17.450 -2.598  1.959   1.499  H40A B7N 105 
B7N H45  H45  H 0 1 N N N -17.958 5.399  -20.987 0.210   3.187   4.555  H45  B7N 106 
B7N H45A H45A H 0 0 N N N -18.132 3.764  -21.711 0.992   1.590   4.478  H45A B7N 107 
B7N H15  H15  H 0 1 N N N -20.454 3.646  -20.917 2.605   3.487   4.147  H15  B7N 108 
B7N H16  H16  H 0 1 N N N -20.071 4.601  -23.152 1.114   5.068   3.020  H16  B7N 109 
B7N H16A H16A H 0 0 N N N -21.389 5.529  -22.349 2.483   4.694   1.946  H16A B7N 110 
B7N HO5  HO5  H 0 1 N N N -21.270 8.230  -21.699 -1.621  5.534   1.490  HO5  B7N 111 
B7N H43  H43  H 0 1 N N N -18.548 6.741  -25.187 -1.178  5.538   -1.975 H43  B7N 112 
B7N H41  H41  H 0 1 N N N -20.791 5.725  -27.014 -1.101  2.696   -3.085 H41  B7N 113 
B7N H26  H26  H 0 1 N N N -17.793 5.140  -26.985 -1.270  5.411   -4.469 H26  B7N 114 
B7N H17  H17  H 0 1 N N N -19.492 6.633  -29.043 -3.258  3.104   -4.278 H17  B7N 115 
B7N HO13 HO13 H 0 0 N N N -17.786 6.164  -30.243 -4.583  4.637   -5.543 HO13 B7N 116 
B7N H20  H20  H 0 1 N N N -17.321 7.667  -27.157 -3.335  5.946   -3.168 H20  B7N 117 
B7N HO12 HO12 H 0 0 N N N -18.184 9.696  -28.117 -5.460  5.065   -3.812 HO12 B7N 118 
B7N H44  H44  H 0 1 N N N -19.153 8.961  -26.109 -3.321  4.804   -0.967 H44  B7N 119 
B7N HO11 HO11 H 0 0 N N N -21.341 8.240  -26.746 -4.187  2.709   -1.720 HO11 B7N 120 
B7N H25  H25  H 0 1 N N N -21.921 6.478  -18.038 4.746   0.295   2.137  H25  B7N 121 
B7N H25A H25A H 0 0 N N N -22.464 4.869  -17.375 4.584   1.311   0.684  H25A B7N 122 
B7N H24  H24  H 0 1 N N N -19.791 6.250  -16.895 6.509   2.684   1.430  H24  B7N 123 
B7N H24A H24A H 0 0 N N N -21.144 6.014  -15.710 6.671   1.669   2.882  H24A B7N 124 
B7N H23  H23  H 0 1 N N N -20.869 3.532  -16.012 7.069   -0.316  1.450  H23  B7N 125 
B7N H23A H23A H 0 0 N N N -19.387 3.881  -16.992 6.907   0.700   -0.002 H23A B7N 126 
B7N H14  H14  H 0 1 N N N -18.444 5.119  -15.031 8.832   2.073   0.743  H14  B7N 127 
B7N H14A H14A H 0 0 N N N -19.880 4.594  -14.065 8.994   1.058   2.196  H14A B7N 128 
B7N H13  H13  H 0 1 N N N -19.278 2.215  -14.559 9.392   -0.927  0.764  H13  B7N 129 
B7N H13A H13A H 0 0 N N N -17.771 2.815  -15.368 9.230   0.089   -0.689 H13A B7N 130 
B7N H12  H12  H 0 1 N N N -17.068 3.875  -13.247 11.155  1.462   0.056  H12  B7N 131 
B7N H12A H12A H 0 0 N N N -18.554 3.228  -12.446 11.318  0.446   1.509  H12A B7N 132 
B7N H11  H11  H 0 1 N N N -17.795 0.907  -13.077 11.716  -1.538  0.077  H11  B7N 133 
B7N H11A H11A H 0 0 N N N -16.246 1.636  -13.656 11.554  -0.523  -1.376 H11A B7N 134 
B7N H10  H10  H 0 1 N N N -17.254 1.915  -10.830 13.627  0.849   -0.465 H10  B7N 135 
B7N H9   H9   H 0 1 N N N -14.895 1.438  -10.378 15.217  -0.743  0.348  H9   B7N 136 
B7N H8   H8   H 0 1 N N N -14.566 0.192  -12.852 13.861  -2.760  1.379  H8   B7N 137 
B7N H8A  H8A  H 0 1 N N N -14.462 1.958  -13.204 12.766  -2.618  -0.017 H8A  B7N 138 
B7N H7   H7   H 0 1 N N N -12.226 0.985  -12.728 14.656  -3.103  -1.548 H7   B7N 139 
B7N H7A  H7A  H 0 1 N N N -12.708 2.205  -11.485 15.750  -3.246  -0.151 H7A  B7N 140 
B7N H6   H6   H 0 1 N N N -13.478 0.336  -10.012 14.382  -5.116  0.730  H6   B7N 141 
B7N H6A  H6A  H 0 1 N N N -12.849 -0.837 -11.238 13.288  -4.974  -0.666 H6A  B7N 142 
B7N H5   H5   H 0 1 N N N -11.193 1.271  -9.768  16.271  -5.602  -0.800 H5   B7N 143 
B7N H5A  H5A  H 0 1 N N N -10.587 0.059  -10.967 15.177  -5.459  -2.196 H5A  B7N 144 
# 
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 
B7N C1  C2   SING N N 1   
B7N C1  H1   SING N N 2   
B7N C1  H1A  SING N N 3   
B7N C1  H1B  SING N N 4   
B7N C3  C2   SING N N 5   
B7N C2  H2   SING N N 6   
B7N C2  H2A  SING N N 7   
B7N C3  C4   SING N N 8   
B7N C3  H3   SING N N 9   
B7N C3  H3A  SING N N 10  
B7N C5  C4   SING N N 11  
B7N C4  H4   SING N N 12  
B7N C4  H4A  SING N N 13  
B7N O1  C26  SING N N 14  
B7N O1  HO1  SING N N 15  
B7N C41 O2   SING N N 16  
B7N O2  HO2  SING N N 17  
B7N C43 O3   SING N N 18  
B7N O3  P    SING N N 19  
B7N C22 C21  SING N N 20  
B7N C21 H21  SING N N 21  
B7N C21 H21A SING N N 22  
B7N C21 H21B SING N N 23  
B7N C18 C22  SING N N 24  
B7N C22 H22  SING N N 25  
B7N C22 H22A SING N N 26  
B7N C19 C18  SING N N 27  
B7N C18 H18  SING N N 28  
B7N C18 H18A SING N N 29  
B7N C28 C19  SING N N 30  
B7N C19 H19  SING N N 31  
B7N C19 H19A SING N N 32  
B7N C29 C28  SING N N 33  
B7N C28 H28  SING N N 34  
B7N C28 H28A SING N N 35  
B7N C30 C29  SING N N 36  
B7N C29 H29  SING N N 37  
B7N C29 H29A SING N N 38  
B7N C31 C30  SING N N 39  
B7N C30 H30  SING N N 40  
B7N C30 H30A SING N N 41  
B7N C32 C31  SING N N 42  
B7N C31 H31  SING N N 43  
B7N C31 H31A SING N N 44  
B7N C33 C32  SING N N 45  
B7N C32 H32  SING N N 46  
B7N C32 H32A SING N N 47  
B7N C34 C33  SING N N 48  
B7N C33 H33  SING N N 49  
B7N C33 H33A SING N N 50  
B7N C35 C34  SING N N 51  
B7N C34 H34  SING N N 52  
B7N C34 H34A SING N N 53  
B7N C36 C35  SING N N 54  
B7N C35 H35  SING N N 55  
B7N C35 H35A SING N N 56  
B7N C37 C36  SING N N 57  
B7N C36 H36  SING N N 58  
B7N C36 H36A SING N N 59  
B7N C38 C37  SING N N 60  
B7N C37 H37  SING N N 61  
B7N C37 H37A SING N N 62  
B7N C39 C38  SING N N 63  
B7N C38 H38  SING N N 64  
B7N C38 H38A SING N N 65  
B7N C40 C39  SING N N 66  
B7N C39 H39  SING N N 67  
B7N C39 H39A SING N N 68  
B7N C42 C40  SING N N 69  
B7N C40 H40  SING N N 70  
B7N C40 H40A SING N N 71  
B7N O7  C42  DOUB N N 72  
B7N O9  C42  SING N N 73  
B7N C45 O9   SING N N 74  
B7N C15 C45  SING N N 75  
B7N C45 H45  SING N N 76  
B7N C45 H45A SING N N 77  
B7N C16 C15  SING N N 78  
B7N C15 O8   SING N N 79  
B7N C15 H15  SING N N 80  
B7N O10 C16  SING N N 81  
B7N C16 H16  SING N N 82  
B7N C16 H16A SING N N 83  
B7N P   O10  SING N N 84  
B7N O4  P    DOUB N N 85  
B7N P   O5   SING N N 86  
B7N O5  HO5  SING N N 87  
B7N C44 C43  SING N N 88  
B7N C41 C43  SING N N 89  
B7N C43 H43  SING N N 90  
B7N C26 C41  SING N N 91  
B7N C41 H41  SING N N 92  
B7N C17 C26  SING N N 93  
B7N C26 H26  SING N N 94  
B7N O13 C17  SING N N 95  
B7N C17 C20  SING N N 96  
B7N C17 H17  SING N N 97  
B7N O13 HO13 SING N N 98  
B7N O12 C20  SING N N 99  
B7N C20 C44  SING N N 100 
B7N C20 H20  SING N N 101 
B7N O12 HO12 SING N N 102 
B7N O11 C44  SING N N 103 
B7N C44 H44  SING N N 104 
B7N O11 HO11 SING N N 105 
B7N O8  C27  SING N N 106 
B7N O6  C27  DOUB N N 107 
B7N C27 C25  SING N N 108 
B7N C25 C24  SING N N 109 
B7N C25 H25  SING N N 110 
B7N C25 H25A SING N N 111 
B7N C24 C23  SING N N 112 
B7N C24 H24  SING N N 113 
B7N C24 H24A SING N N 114 
B7N C23 C14  SING N N 115 
B7N C23 H23  SING N N 116 
B7N C23 H23A SING N N 117 
B7N C14 C13  SING N N 118 
B7N C14 H14  SING N N 119 
B7N C14 H14A SING N N 120 
B7N C13 C12  SING N N 121 
B7N C13 H13  SING N N 122 
B7N C13 H13A SING N N 123 
B7N C12 C11  SING N N 124 
B7N C12 H12  SING N N 125 
B7N C12 H12A SING N N 126 
B7N C11 C10  SING N N 127 
B7N C11 H11  SING N N 128 
B7N C11 H11A SING N Z 129 
B7N C10 C9   DOUB N N 130 
B7N C10 H10  SING N N 131 
B7N C8  C9   SING N N 132 
B7N C9  H9   SING N N 133 
B7N C8  C7   SING N N 134 
B7N C8  H8   SING N N 135 
B7N C8  H8A  SING N N 136 
B7N C7  C6   SING N N 137 
B7N C7  H7   SING N N 138 
B7N C7  H7A  SING N N 139 
B7N C6  C5   SING N N 140 
B7N C6  H6   SING N N 141 
B7N C6  H6A  SING N N 142 
B7N C5  H5   SING N N 143 
B7N C5  H5A  SING N N 144 
# 
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 
B7N SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCCCC 
B7N InChI            InChI                1.02b 
;InChI=1/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1/f/h53H
;
B7N InChIKey         InChI                1.02b YOBFISPJJWPPTK-ARRYJUATDI 
B7N SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC 
B7N SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC 
B7N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC 
B7N SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC 
# 
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 
B7N "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate" 
B7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-3-octadecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate"               
# 
