data_L44
# 
_chem_comp.id                                    L44 
_chem_comp.name                                  "(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H76 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-11 
_chem_comp.pdbx_modified_date                    2012-09-07 
_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                        625.018 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L44 
_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        4EC7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
L44 C1  C1  C 0 1 N N N 17.637 61.629 14.814 -4.384  4.907  -1.310 C1  L44 1   
L44 O1  O1  O 0 1 N N N 18.986 61.639 14.319 -5.127  3.898  -1.997 O1  L44 2   
L44 C2  C2  C 0 1 N N S 17.440 60.422 15.722 -4.087  4.441  0.116  C2  L44 3   
L44 O2  O2  O 0 1 N N N 17.146 59.284 14.884 -3.213  3.282  0.074  O2  L44 4   
L44 C3  C3  C 0 1 N N N 16.373 60.769 16.789 -5.396  4.067  0.814  C3  L44 5   
L44 O3  O3  O 0 1 N N N 16.906 60.545 18.115 -6.104  3.080  0.018  O3  L44 6   
L44 C4  C4  C 0 1 N N N 16.584 61.506 19.137 -7.281  2.643  0.493  C4  L44 7   
L44 O4  O4  O 0 1 N N N 17.383 62.651 18.873 -7.705  3.071  1.541  O4  L44 8   
L44 C5  C5  C 0 1 N N N 17.011 61.062 20.542 -8.072  1.619  -0.278 C5  L44 9   
L44 C6  C6  C 0 1 N N N 15.885 60.776 21.546 -9.363  1.296  0.478  C6  L44 10  
L44 C7  C7  C 0 1 N N N 15.174 62.036 21.984 -10.167 0.257  -0.306 C7  L44 11  
L44 C8  C8  C 0 1 N N N 13.754 61.799 22.485 -11.457 -0.066 0.450  C8  L44 12  
L44 C9  C9  C 0 1 N N N 13.158 63.172 22.818 -12.261 -1.106 -0.334 C9  L44 13  
L44 C10 C10 C 0 1 N N N 11.760 63.206 23.427 -13.551 -1.429 0.422  C10 L44 14  
L44 C11 C11 C 0 1 N N N 11.746 63.747 24.869 -14.355 -2.468 -0.361 C11 L44 15  
L44 C12 C12 C 0 1 N N N 10.324 63.975 25.409 -15.645 -2.791 0.395  C12 L44 16  
L44 C13 C13 C 0 1 N N N 10.007 63.331 26.764 -16.449 -3.831 -0.389 C13 L44 17  
L44 C14 C14 C 0 1 N N N 9.094  62.095 26.650 -17.739 -4.154 0.367  C14 L44 18  
L44 C15 C15 C 0 1 N N N 7.594  62.377 26.460 -18.543 -5.193 -0.417 C15 L44 19  
L44 C16 C16 C 0 1 N N N 7.104  61.745 25.168 -19.833 -5.516 0.340  C16 L44 20  
L44 C17 C17 C 0 1 N N N 5.693  61.992 24.638 -20.637 -6.556 -0.444 C17 L44 21  
L44 C18 C18 C 0 1 N N N 18.268 58.349 14.665 -1.891  3.515  0.093  C18 L44 22  
L44 O18 O18 O 0 1 N N N 18.502 57.537 15.543 -1.478  4.649  0.143  O18 L44 23  
L44 C19 C19 C 0 1 N N N 19.119 58.294 13.401 -0.922  2.362  0.052  C19 L44 24  
L44 C20 C20 C 0 1 N N N 19.864 56.948 13.347 0.511   2.898  0.084  C20 L44 25  
L44 C21 C21 C 0 1 N N N 19.832 56.210 12.002 1.494   1.727  0.042  C21 L44 26  
L44 C22 C22 C 0 1 N N N 19.827 54.684 12.186 2.927   2.263  0.074  C22 L44 27  
L44 C23 C23 C 0 1 N N N 18.870 53.943 11.234 3.911   1.092  0.032  C23 L44 28  
L44 C24 C24 C 0 1 N N N 18.060 52.840 11.933 5.344   1.628  0.064  C24 L44 29  
L44 C25 C25 C 0 1 N N N 17.122 52.008 11.042 6.327   0.457  0.022  C25 L44 30  
L44 C26 C26 C 0 1 N N N 15.672 51.947 11.555 7.760   0.993  0.054  C26 L44 31  
L44 C27 C27 C 0 1 N N N 14.668 51.351 10.557 8.744   -0.178 0.012  C27 L44 32  
L44 C28 C28 C 0 1 N N N 13.195 51.678 10.869 10.176  0.358  0.044  C28 L44 33  
L44 C29 C29 C 0 1 N N N 12.229 51.144 9.801  11.160  -0.813 0.002  C29 L44 34  
L44 C30 C30 C 0 1 N N N 11.196 50.150 10.341 12.593  -0.277 0.034  C30 L44 35  
L44 C31 C31 C 0 1 N N N 10.831 49.035 9.331  13.577  -1.448 -0.007 C31 L44 36  
L44 C32 C32 C 0 1 N N N 11.704 47.759 9.382  15.009  -0.912 0.025  C32 L44 37  
L44 C33 C33 C 0 1 N N N 12.848 47.648 8.339  15.993  -2.083 -0.017 C33 L44 38  
L44 C34 C34 C 0 1 N N N 14.271 47.879 8.906  17.426  -1.547 0.015  C34 L44 39  
L44 C35 C35 C 0 1 N N N 15.473 47.351 8.090  18.410  -2.718 -0.027 C35 L44 40  
L44 C36 C36 C 0 1 N N N 16.431 46.322 8.742  19.842  -2.182 0.005  C36 L44 41  
L44 C37 C37 C 0 1 N N N 16.343 44.921 8.081  20.826  -3.353 -0.037 C37 L44 42  
L44 C38 C38 C 0 1 N N N 16.963 43.727 8.832  22.259  -2.817 -0.005 C38 L44 43  
L44 C39 C39 C 0 1 N N N 16.096 42.474 8.798  23.242  -3.988 -0.047 C39 L44 44  
L44 H1  H1  H 0 1 N N N 17.448 62.551 15.383 -3.447  5.089  -1.836 H1  L44 45  
L44 H2  H2  H 0 1 N N N 16.936 61.570 13.968 -4.967  5.828  -1.277 H2  L44 46  
L44 H3  H3  H 0 1 N N N 19.110 62.391 13.752 -5.351  4.126  -2.909 H3  L44 47  
L44 H4  H4  H 0 1 N N N 18.388 60.239 16.249 -3.599  5.245  0.667  H4  L44 48  
L44 H5  H5  H 0 1 N N N 16.085 61.826 16.686 -5.178  3.651  1.797  H5  L44 49  
L44 H6  H6  H 0 1 N N N 15.489 60.132 16.640 -6.016  4.956  0.925  H6  L44 50  
L44 H9  H9  H 0 1 N N N 17.604 60.142 20.435 -8.318  2.016  -1.263 H9  L44 51  
L44 H10 H10 H 0 1 N N N 17.642 61.857 20.966 -7.480  0.711  -0.390 H10 L44 52  
L44 H11 H11 H 0 1 N N N 15.154 60.103 21.075 -9.117  0.899  1.462  H11 L44 53  
L44 H12 H12 H 0 1 N N N 16.317 60.287 22.432 -9.955  2.204  0.590  H12 L44 54  
L44 H13 H13 H 0 1 N N N 15.755 62.498 22.795 -10.412 0.654  -1.291 H13 L44 55  
L44 H14 H14 H 0 1 N N N 15.129 62.724 21.127 -9.574  -0.651 -0.418 H14 L44 56  
L44 H15 H15 H 0 1 N N N 13.156 61.307 21.704 -11.211 -0.464 1.435  H15 L44 57  
L44 H16 H16 H 0 1 N N N 13.772 61.167 23.385 -12.049 0.842  0.562  H16 L44 58  
L44 H17 H17 H 0 1 N N N 13.839 63.663 23.529 -12.506 -0.708 -1.318 H17 L44 59  
L44 H18 H18 H 0 1 N N N 13.124 63.751 21.884 -11.668 -2.014 -0.446 H18 L44 60  
L44 H19 H19 H 0 1 N N N 11.122 63.850 22.804 -13.306 -1.826 1.407  H19 L44 61  
L44 H20 H20 H 0 1 N N N 11.355 62.183 23.432 -14.143 -0.521 0.534  H20 L44 62  
L44 H21 H21 H 0 1 N N N 12.257 63.023 25.521 -14.600 -2.071 -1.346 H21 L44 63  
L44 H22 H22 H 0 1 N N N 12.287 64.704 24.890 -13.762 -3.376 -0.473 H22 L44 64  
L44 H23 H23 H 0 1 N N N 10.172 65.060 25.508 -15.400 -3.188 1.380  H23 L44 65  
L44 H24 H24 H 0 1 N N N 9.615  63.572 24.671 -16.237 -1.883 0.507  H24 L44 66  
L44 H25 H25 H 0 1 N N N 10.953 63.025 27.235 -16.694 -3.433 -1.374 H25 L44 67  
L44 H26 H26 H 0 1 N N N 9.507  64.078 27.398 -15.857 -4.739 -0.501 H26 L44 68  
L44 H27 H27 H 0 1 N N N 9.211  61.505 27.571 -17.494 -4.551 1.352  H27 L44 69  
L44 H28 H28 H 0 1 N N N 9.436  61.503 25.789 -18.332 -3.245 0.479  H28 L44 70  
L44 H29 H29 H 0 1 N N N 7.430  63.464 26.418 -18.789 -4.796 -1.401 H29 L44 71  
L44 H30 H30 H 0 1 N N N 7.034  61.954 27.307 -17.951 -6.101 -0.529 H30 L44 72  
L44 H31 H31 H 0 1 N N N 7.199  60.657 25.301 -19.588 -5.913 1.324  H31 L44 73  
L44 H32 H32 H 0 1 N N N 7.794  62.080 24.379 -20.426 -4.608 0.451  H32 L44 74  
L44 H33 H33 H 0 1 N N N 5.553  61.441 23.696 -20.045 -7.464 -0.556 H33 L44 75  
L44 H34 H34 H 0 1 N N N 4.957  61.645 25.379 -21.556 -6.786 0.094  H34 L44 76  
L44 H35 H35 H 0 1 N N N 5.552  63.068 24.457 -20.883 -6.158 -1.429 H35 L44 77  
L44 H36 H36 H 0 1 N N N 19.848 59.117 13.413 -1.088  1.717  0.915  H36 L44 78  
L44 H37 H37 H 0 1 N N N 18.471 58.391 12.517 -1.076  1.790  -0.864 H37 L44 79  
L44 H38 H38 H 0 1 N N N 19.417 56.286 14.104 0.677   3.543  -0.779 H38 L44 80  
L44 H39 H39 H 0 1 N N N 20.917 57.137 13.601 0.664   3.469  0.999  H39 L44 81  
L44 H40 H40 H 0 1 N N N 20.720 56.495 11.419 1.329   1.082  0.905  H40 L44 82  
L44 H41 H41 H 0 1 N N N 18.924 56.505 11.456 1.341   1.155  -0.874 H41 L44 83  
L44 H42 H42 H 0 1 N N N 19.527 54.461 13.221 3.093   2.908  -0.789 H42 L44 84  
L44 H43 H43 H 0 1 N N N 20.847 54.311 12.011 3.081   2.834  0.989  H43 L44 85  
L44 H44 H44 H 0 1 N N N 19.463 53.485 10.428 3.745   0.447  0.895  H44 L44 86  
L44 H45 H45 H 0 1 N N N 18.169 54.673 10.804 3.757   0.520  -0.883 H45 L44 87  
L44 H46 H46 H 0 1 N N N 17.446 53.318 12.710 5.510   2.273  -0.799 H46 L44 88  
L44 H47 H47 H 0 1 N N N 18.774 52.148 12.404 5.497   2.199  0.979  H47 L44 89  
L44 H48 H48 H 0 1 N N N 17.514 50.982 10.988 6.161   -0.188 0.885  H48 L44 90  
L44 H49 H49 H 0 1 N N N 17.116 52.452 10.035 6.174   -0.115 -0.893 H49 L44 91  
L44 H50 H50 H 0 1 N N N 15.350 52.971 11.797 7.926   1.638  -0.809 H50 L44 92  
L44 H51 H51 H 0 1 N N N 15.656 51.332 12.467 7.914   1.564  0.970  H51 L44 93  
L44 H52 H52 H 0 1 N N N 14.786 50.257 10.560 8.578   -0.823 0.875  H52 L44 94  
L44 H53 H53 H 0 1 N N N 14.903 51.742 9.556  8.590   -0.749 -0.903 H53 L44 95  
L44 H54 H54 H 0 1 N N N 13.083 52.771 10.930 10.342  1.003  -0.819 H54 L44 96  
L44 H55 H55 H 0 1 N N N 12.932 51.228 11.838 10.330  0.929  0.960  H55 L44 97  
L44 H56 H56 H 0 1 N N N 12.819 50.641 9.021  10.994  -1.458 0.865  H56 L44 98  
L44 H57 H57 H 0 1 N N N 11.692 51.998 9.362  11.006  -1.384 -0.913 H57 L44 99  
L44 H58 H58 H 0 1 N N N 10.280 50.703 10.596 12.759  0.368  -0.828 H58 L44 100 
L44 H59 H59 H 0 1 N N N 11.605 49.680 11.247 12.747  0.294  0.950  H59 L44 101 
L44 H60 H60 H 0 1 N N N 10.913 49.458 8.319  13.411  -2.093 0.855  H60 L44 102 
L44 H61 H61 H 0 1 N N N 9.789  48.737 9.521  13.423  -2.019 -0.923 H61 L44 103 
L44 H62 H62 H 0 1 N N N 11.038 46.895 9.238  15.175  -0.267 -0.838 H62 L44 104 
L44 H63 H63 H 0 1 N N N 12.160 47.708 10.382 15.163  -0.341 0.940  H63 L44 105 
L44 H64 H64 H 0 1 N N N 12.668 48.396 7.553  15.827  -2.728 0.846  H64 L44 106 
L44 H65 H65 H 0 1 N N N 12.814 46.640 7.901  15.839  -2.654 -0.933 H65 L44 107 
L44 H66 H66 H 0 1 N N N 14.311 47.399 9.895  17.592  -0.902 -0.848 H66 L44 108 
L44 H67 H67 H 0 1 N N N 14.405 48.965 9.020  17.580  -0.975 0.930  H67 L44 109 
L44 H68 H68 H 0 1 N N N 16.081 48.224 7.810  18.244  -3.363 0.836  H68 L44 110 
L44 H69 H69 H 0 1 N N N 15.065 46.882 7.183  18.256  -3.289 -0.943 H69 L44 111 
L44 H70 H70 H 0 1 N N N 16.173 46.226 9.807  20.008  -1.537 -0.858 H70 L44 112 
L44 H71 H71 H 0 1 N N N 17.463 46.692 8.647  19.996  -1.610 0.920  H71 L44 113 
L44 H72 H72 H 0 1 N N N 15.277 44.696 7.932  20.660  -3.998 0.826  H72 L44 114 
L44 H73 H73 H 0 1 N N N 16.843 44.988 7.104  20.672  -3.924 -0.952 H73 L44 115 
L44 H74 H74 H 0 1 N N N 17.934 43.492 8.372  22.424  -2.172 -0.868 H74 L44 116 
L44 H75 H75 H 0 1 N N N 17.116 44.017 9.882  22.412  -2.245 0.910  H75 L44 117 
L44 H76 H76 H 0 1 N N N 16.597 41.666 9.351  23.089  -4.559 -0.962 H76 L44 118 
L44 H77 H77 H 0 1 N N N 15.123 42.689 9.265  24.263  -3.606 -0.024 H77 L44 119 
L44 H78 H78 H 0 1 N N N 15.941 42.163 7.754  23.076  -4.633 0.816  H78 L44 120 
# 
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 
L44 C37 C36 SING N N 1   
L44 C37 C38 SING N N 2   
L44 C35 C36 SING N N 3   
L44 C35 C34 SING N N 4   
L44 C33 C34 SING N N 5   
L44 C33 C32 SING N N 6   
L44 C39 C38 SING N N 7   
L44 C31 C32 SING N N 8   
L44 C31 C30 SING N N 9   
L44 C29 C30 SING N N 10  
L44 C29 C28 SING N N 11  
L44 C27 C28 SING N N 12  
L44 C27 C26 SING N N 13  
L44 C25 C26 SING N N 14  
L44 C25 C24 SING N N 15  
L44 C23 C24 SING N N 16  
L44 C23 C22 SING N N 17  
L44 C21 C22 SING N N 18  
L44 C21 C20 SING N N 19  
L44 C20 C19 SING N N 20  
L44 C19 C18 SING N N 21  
L44 O1  C1  SING N N 22  
L44 C18 O2  SING N N 23  
L44 C18 O18 DOUB N N 24  
L44 C1  C2  SING N N 25  
L44 O2  C2  SING N N 26  
L44 C2  C3  SING N N 27  
L44 C3  O3  SING N N 28  
L44 O3  C4  SING N N 29  
L44 O4  C4  DOUB N N 30  
L44 C4  C5  SING N N 31  
L44 C5  C6  SING N N 32  
L44 C6  C7  SING N N 33  
L44 C7  C8  SING N N 34  
L44 C8  C9  SING N N 35  
L44 C9  C10 SING N N 36  
L44 C10 C11 SING N N 37  
L44 C17 C16 SING N N 38  
L44 C11 C12 SING N N 39  
L44 C16 C15 SING N N 40  
L44 C12 C13 SING N N 41  
L44 C15 C14 SING N N 42  
L44 C14 C13 SING N N 43  
L44 C1  H1  SING N N 44  
L44 C1  H2  SING N N 45  
L44 O1  H3  SING N N 46  
L44 C2  H4  SING N N 47  
L44 C3  H5  SING N N 48  
L44 C3  H6  SING N N 49  
L44 C5  H9  SING N N 50  
L44 C5  H10 SING N N 51  
L44 C6  H11 SING N N 52  
L44 C6  H12 SING N N 53  
L44 C7  H13 SING N N 54  
L44 C7  H14 SING N N 55  
L44 C8  H15 SING N N 56  
L44 C8  H16 SING N N 57  
L44 C9  H17 SING N N 58  
L44 C9  H18 SING N N 59  
L44 C10 H19 SING N N 60  
L44 C10 H20 SING N N 61  
L44 C11 H21 SING N N 62  
L44 C11 H22 SING N N 63  
L44 C12 H23 SING N N 64  
L44 C12 H24 SING N N 65  
L44 C13 H25 SING N N 66  
L44 C13 H26 SING N N 67  
L44 C14 H27 SING N N 68  
L44 C14 H28 SING N N 69  
L44 C15 H29 SING N N 70  
L44 C15 H30 SING N N 71  
L44 C16 H31 SING N N 72  
L44 C16 H32 SING N N 73  
L44 C17 H33 SING N N 74  
L44 C17 H34 SING N N 75  
L44 C17 H35 SING N N 76  
L44 C19 H36 SING N N 77  
L44 C19 H37 SING N N 78  
L44 C20 H38 SING N N 79  
L44 C20 H39 SING N N 80  
L44 C21 H40 SING N N 81  
L44 C21 H41 SING N N 82  
L44 C22 H42 SING N N 83  
L44 C22 H43 SING N N 84  
L44 C23 H44 SING N N 85  
L44 C23 H45 SING N N 86  
L44 C24 H46 SING N N 87  
L44 C24 H47 SING N N 88  
L44 C25 H48 SING N N 89  
L44 C25 H49 SING N N 90  
L44 C26 H50 SING N N 91  
L44 C26 H51 SING N N 92  
L44 C27 H52 SING N N 93  
L44 C27 H53 SING N N 94  
L44 C28 H54 SING N N 95  
L44 C28 H55 SING N N 96  
L44 C29 H56 SING N N 97  
L44 C29 H57 SING N N 98  
L44 C30 H58 SING N N 99  
L44 C30 H59 SING N N 100 
L44 C31 H60 SING N N 101 
L44 C31 H61 SING N N 102 
L44 C32 H62 SING N N 103 
L44 C32 H63 SING N N 104 
L44 C33 H64 SING N N 105 
L44 C33 H65 SING N N 106 
L44 C34 H66 SING N N 107 
L44 C34 H67 SING N N 108 
L44 C35 H68 SING N N 109 
L44 C35 H69 SING N N 110 
L44 C36 H70 SING N N 111 
L44 C36 H71 SING N N 112 
L44 C37 H72 SING N N 113 
L44 C37 H73 SING N N 114 
L44 C38 H74 SING N N 115 
L44 C38 H75 SING N N 116 
L44 C39 H76 SING N N 117 
L44 C39 H77 SING N N 118 
L44 C39 H78 SING N N 119 
# 
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 
L44 SMILES           ACDLabs              12.01 "O=C(OC(CO)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"                                                                                                                          
L44 InChI            InChI                1.03  "InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1" 
L44 InChIKey         InChI                1.03  DINFAYNBAABMIP-QNGWXLTQSA-N                                                                                                                                                     
L44 SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC"                                                                                                                     
L44 SMILES           CACTVS               3.370 "CCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCCCC"                                                                                                                       
L44 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC"                                                                                                                     
L44 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC"                                                                                                                          
# 
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 
L44 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate"   
L44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-1-oxidanyl-3-tetradecanoyloxy-propan-2-yl] docosanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
L44 "Create component" 2012-04-11 PDBJ 
L44 "Initial release"  2012-09-07 RCSB 
# 
