data_LI1
# 
_chem_comp.id                                    LI1 
_chem_comp.name                                  1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H86 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "LIPID FRAGMENT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-16 
_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                        639.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LI1 
_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        1C3W 
_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 
LI1 C1   C1   C 0 1 N N N 16.041 55.940 -16.821 -1.451 6.189  7.350  C1   LI1 1   
LI1 C2   C2   C 0 1 N N R 16.852 57.219 -17.000 -1.800 5.522  6.024  C2   LI1 2   
LI1 C3   C3   C 0 1 N N N 17.506 57.420 -18.366 -0.634 5.583  5.046  C3   LI1 3   
LI1 O1   O1   O 0 1 N N N 16.713 54.811 -17.423 -0.343 5.529  7.944  O1   LI1 4   
LI1 O2   O2   O 0 1 N N N 16.126 58.407 -16.587 -2.101 4.146  6.267  O2   LI1 5   
LI1 O3   O3   O 0 1 N N N 16.413 57.199 -19.419 -1.006 4.923  3.841  O3   LI1 6   
LI1 C41  C41  C 0 1 N N N 16.725 59.006 -15.396 -3.199 4.010  7.154  C41  LI1 7   
LI1 C42  C42  C 0 1 N N N 17.482 57.914 -14.605 -3.497 2.532  7.395  C42  LI1 8   
LI1 C43  C43  C 0 1 N N R 17.191 58.109 -13.103 -3.882 1.730  6.132  C43  LI1 9   
LI1 C44  C44  C 0 1 N N N 18.507 57.865 -12.342 -5.184 2.246  5.508  C44  LI1 10  
LI1 C45  C45  C 0 1 N N N 16.152 57.056 -12.669 -4.037 0.223  6.437  C45  LI1 11  
LI1 C46  C46  C 0 1 N N N 14.987 57.746 -11.937 -2.769 -0.428 7.002  C46  LI1 12  
LI1 C47  C47  C 0 1 N N N 15.448 58.065 -10.509 -2.970 -1.935 7.210  C47  LI1 13  
LI1 C48  C48  C 0 1 N N R 14.249 58.385 -9.601  -1.719 -2.660 7.747  C48  LI1 14  
LI1 C49  C49  C 0 1 N N N 14.146 59.922 -9.450  -0.521 -2.510 6.800  C49  LI1 15  
LI1 C50  C50  C 0 1 N N N 14.577 57.829 -8.195  -1.982 -4.165 7.978  C50  LI1 16  
LI1 C51  C51  C 0 1 N N N 13.262 57.741 -7.403  -3.185 -4.524 8.860  C51  LI1 17  
LI1 C52  C52  C 0 1 N N N 13.578 57.775 -5.902  -3.062 -4.016 10.298 C52  LI1 18  
LI1 C53  C53  C 0 1 N N N 12.287 58.141 -5.148  -4.263 -4.381 11.177 C53  LI1 19  
LI1 C55  C55  C 0 1 N N N 12.678 58.555 -3.713  -4.179 -3.811 12.595 C55  LI1 20  
LI1 C56  C56  C 0 1 N N N 11.433 59.147 -3.018  -5.388 -4.233 13.434 C56  LI1 21  
LI1 C57  C57  C 0 1 N N N 11.768 59.289 -1.533  -5.287 -3.694 14.864 C57  LI1 22  
LI1 C58  C58  C 0 1 N N N 12.228 60.724 -1.227  -6.492 -4.067 15.747 C58  LI1 23  
LI1 C59  C59  C 0 1 N N N 13.009 60.664 0.111   -7.815 -3.551 15.180 C59  LI1 24  
LI1 C60  C60  C 0 1 N N N 10.947 61.555 -0.952  -6.288 -3.518 17.162 C60  LI1 25  
LI1 C11  C11  C 0 1 N N N 17.468 53.933 -16.559 0.041  6.150  9.164  C11  LI1 26  
LI1 C12  C12  C 0 1 N N N 18.729 54.519 -15.915 1.231  5.393  9.745  C12  LI1 27  
LI1 C13  C13  C 0 1 N N S 19.106 53.794 -14.611 0.923  3.920  10.065 C13  LI1 28  
LI1 C14  C14  C 0 1 N N N 20.533 53.236 -14.714 2.126  3.199  10.677 C14  LI1 29  
LI1 C15  C15  C 0 1 N N N 19.044 54.808 -13.458 -0.332 3.790  10.957 C15  LI1 30  
LI1 C16  C16  C 0 1 N N N 18.976 54.088 -12.106 -0.844 2.359  11.163 C16  LI1 31  
LI1 C17  C17  C 0 1 N N N 18.042 54.830 -11.134 -2.121 2.351  12.015 C17  LI1 32  
LI1 C18  C18  C 0 1 N N R 18.771 54.972 -9.781  -2.653 0.936  12.323 C18  LI1 33  
LI1 C19  C19  C 0 1 N N N ?      ?      ?       -3.058 0.189  11.045 C19  LI1 34  
LI1 C20  C20  C 0 1 N N N 17.864 55.723 -8.789  -3.866 0.977  13.279 C20  LI1 35  
LI1 C21  C21  C 0 1 N N N 18.492 55.644 -7.393  -3.671 1.752  14.588 C21  LI1 36  
LI1 C22  C22  C 0 1 N N N 17.577 56.210 -6.294  -2.605 1.195  15.539 C22  LI1 37  
LI1 C23  C23  C 0 1 N N S 18.424 56.295 -5.023  -2.875 -0.219 16.090 C23  LI1 38  
LI1 C24  C24  C 0 1 N N N 19.730 57.019 -5.349  -1.767 -0.606 17.076 C24  LI1 39  
LI1 C25  C25  C 0 1 N N N 17.690 56.997 -3.891  -4.273 -0.404 16.717 C25  LI1 40  
LI1 C26  C26  C 0 1 N N N 18.713 57.657 -2.948  -4.561 0.466  17.946 C26  LI1 41  
LI1 C27  C27  C 0 1 N N N 17.976 58.081 -1.652  -5.989 0.240  18.455 C27  LI1 42  
LI1 C28  C28  C 0 1 N N N ?      ?      ?       -6.333 1.068  19.707 C28  LI1 43  
LI1 C29  C29  C 0 1 N N N ?      ?      ?       -5.366 0.719  20.841 C29  LI1 44  
LI1 C30  C30  C 0 1 N N N ?      ?      ?       -6.295 2.574  19.442 C30  LI1 45  
LI1 H11  1H1  H 0 1 N N N 15.911 55.747 -15.746 -2.288 6.147  8.054  H11  LI1 46  
LI1 H12  2H1  H 0 1 N N N 15.066 56.071 -17.313 -1.166 7.235  7.202  H12  LI1 47  
LI1 H2   H2   H 0 1 N N N 17.696 57.064 -16.312 -2.698 5.968  5.580  H2   LI1 48  
LI1 H31  1H3  H 0 1 N N N 17.916 58.437 -18.448 0.248  5.074  5.449  H31  LI1 49  
LI1 H32  2H3  H 0 1 N N N 18.339 56.716 -18.510 -0.378 6.618  4.801  H32  LI1 50  
LI1 HO3  HO3  H 0 1 N N N 15.566 57.153 -18.992 -0.501 4.095  3.810  HO3  LI1 51  
LI1 H411 1H41 H 0 0 N N N 17.427 59.798 -15.695 -2.937 4.493  8.101  H411 LI1 52  
LI1 H412 2H41 H 0 0 N N N 15.936 59.441 -14.764 -4.064 4.533  6.736  H412 LI1 53  
LI1 H421 1H42 H 0 0 N N N 17.141 56.918 -14.925 -4.292 2.449  8.146  H421 LI1 54  
LI1 H422 2H42 H 0 0 N N N 18.563 57.993 -14.793 -2.595 2.086  7.830  H422 LI1 55  
LI1 H43  H43  H 0 1 N N N 16.806 59.118 -12.896 -3.086 1.844  5.385  H43  LI1 56  
LI1 H441 1H44 H 0 0 N N N 19.340 57.807 -13.058 -5.071 3.268  5.134  H441 LI1 57  
LI1 H442 2H44 H 0 0 N N N 18.684 58.694 -11.641 -5.481 1.626  4.655  H442 LI1 58  
LI1 H443 3H44 H 0 0 N N N 18.437 56.920 -11.783 -6.003 2.235  6.235  H443 LI1 59  
LI1 H451 1H45 H 0 0 N N N 15.767 56.535 -13.558 -4.868 0.072  7.138  H451 LI1 60  
LI1 H452 2H45 H 0 0 N N N 16.629 56.332 -11.992 -4.310 -0.298 5.510  H452 LI1 61  
LI1 H461 1H46 H 0 0 N N N 14.712 58.674 -12.459 -1.940 -0.251 6.309  H461 LI1 62  
LI1 H462 2H46 H 0 0 N N N 14.106 57.088 -11.916 -2.506 0.029  7.962  H462 LI1 63  
LI1 H471 1H47 H 0 0 N N N 15.981 57.193 -10.103 -3.797 -2.069 7.916  H471 LI1 64  
LI1 H472 2H47 H 0 0 N N N 16.108 58.944 -10.541 -3.284 -2.393 6.263  H472 LI1 65  
LI1 H48  H48  H 0 1 N N N 13.324 57.959 -10.017 -1.433 -2.204 8.702  H48  LI1 66  
LI1 H491 1H49 H 0 0 N N N 14.122 60.185 -8.382  -0.765 -2.862 5.792  H491 LI1 67  
LI1 H492 2H49 H 0 0 N N N 15.018 60.396 -9.924  -0.196 -1.467 6.730  H492 LI1 68  
LI1 H493 3H49 H 0 0 N N N 13.225 60.277 -9.936  0.336  -3.088 7.162  H493 LI1 69  
LI1 H501 1H50 H 0 0 N N N 15.031 56.831 -8.282  -1.086 -4.616 8.425  H501 LI1 70  
LI1 H502 2H50 H 0 0 N N N 15.290 58.489 -7.680  -2.118 -4.658 7.006  H502 LI1 71  
LI1 H511 1H51 H 0 0 N N N 12.616 58.593 -7.664  -3.269 -5.617 8.864  H511 LI1 72  
LI1 H512 2H51 H 0 0 N N N 12.742 56.804 -7.651  -4.111 -4.150 8.409  H512 LI1 73  
LI1 H521 1H52 H 0 0 N N N 13.938 56.789 -5.572  -2.142 -4.403 10.752 H521 LI1 74  
LI1 H522 2H52 H 0 0 N N N 14.362 58.518 -5.696  -2.979 -2.923 10.294 H522 LI1 75  
LI1 H531 1H53 H 0 0 N N N 11.778 58.974 -5.655  -5.168 -3.997 10.691 H531 LI1 76  
LI1 H532 2H53 H 0 0 N N N 11.600 57.282 -5.125  -4.368 -5.472 11.222 H532 LI1 77  
LI1 H551 1H55 H 0 0 N N N 13.033 57.676 -3.155  -4.129 -2.716 12.549 H551 LI1 78  
LI1 H552 2H55 H 0 0 N N N 13.484 59.303 -3.743  -3.264 -4.158 13.087 H552 LI1 79  
LI1 H561 1H56 H 0 0 N N N 11.188 60.129 -3.448  -6.301 -3.862 12.956 H561 LI1 80  
LI1 H562 2H56 H 0 0 N N N 10.560 58.492 -3.159  -5.453 -5.328 13.457 H562 LI1 81  
LI1 H571 1H57 H 0 0 N N N 10.873 59.061 -0.936  -4.375 -4.092 15.326 H571 LI1 82  
LI1 H572 2H57 H 0 0 N N N 12.579 58.590 -1.279  -5.173 -2.603 14.834 H572 LI1 83  
LI1 H58  H58  H 0 1 N N N 12.831 61.148 -2.044  -6.552 -5.161 15.817 H58  LI1 84  
LI1 H591 1H59 H 0 0 N N N 14.089 60.650 -0.095  -7.786 -2.467 15.026 H591 LI1 85  
LI1 H592 2H59 H 0 0 N N N 12.763 61.547 0.719   -8.643 -3.772 15.863 H592 LI1 86  
LI1 H593 3H59 H 0 0 N N N 12.728 59.752 0.658   -8.051 -4.025 14.223 H593 LI1 87  
LI1 H601 1H60 H 0 0 N N N 10.861 61.752 0.127   -6.225 -2.425 17.158 H601 LI1 88  
LI1 H602 2H60 H 0 0 N N N 11.006 62.510 -1.495  -5.366 -3.910 17.602 H602 LI1 89  
LI1 H603 3H60 H 0 0 N N N 10.065 60.993 -1.293  -7.118 -3.808 17.815 H603 LI1 90  
LI1 H111 1H11 H 0 0 N N N 16.798 53.628 -15.741 0.296  7.192  8.949  H111 LI1 91  
LI1 H112 2H11 H 0 0 N N N 17.821 53.117 -17.206 -0.811 6.123  9.850  H112 LI1 92  
LI1 H121 1H12 H 0 0 N N N 19.563 54.420 -16.625 2.061  5.449  9.028  H121 LI1 93  
LI1 H122 2H12 H 0 0 N N N 18.527 55.573 -15.671 1.580  5.922  10.641 H122 LI1 94  
LI1 H13  H13  H 0 1 N N N 18.408 52.962 -14.433 0.685  3.412  9.120  H13  LI1 95  
LI1 H141 1H14 H 0 0 N N N 20.800 53.103 -15.773 3.025  3.356  10.071 H141 LI1 96  
LI1 H142 2H14 H 0 0 N N N 21.236 53.940 -14.245 2.335  3.549  11.693 H142 LI1 97  
LI1 H143 3H14 H 0 0 N N N 20.585 52.266 -14.198 1.954  2.119  10.726 H143 LI1 98  
LI1 H151 1H15 H 0 0 N N N 19.945 55.438 -13.485 -0.111 4.235  11.936 H151 LI1 99  
LI1 H152 2H15 H 0 0 N N N 18.141 55.425 -13.577 -1.136 4.397  10.521 H152 LI1 100 
LI1 H161 1H16 H 0 0 N N N 18.593 53.069 -12.262 -0.079 1.753  11.659 H161 LI1 101 
LI1 H162 2H16 H 0 0 N N N 19.986 54.060 -11.671 -1.050 1.904  10.190 H162 LI1 102 
LI1 H171 1H17 H 0 0 N N N 17.798 55.825 -11.535 -2.899 2.936  11.508 H171 LI1 103 
LI1 H172 2H17 H 0 0 N N N 17.105 54.268 -11.004 -1.901 2.867  12.956 H172 LI1 104 
LI1 H18  H18  H 0 1 N N N 19.795 55.371 -9.732  -1.851 0.357  12.796 H18  LI1 105 
LI1 H191 1H19 H 0 0 N N N ?      ?      ?       -3.794 0.759  10.469 H191 LI1 106 
LI1 H192 2H19 H 0 0 N N N ?      ?      ?       -2.193 -0.003 10.403 H192 LI1 107 
LI1 H193 3H19 H 0 0 N N N ?      ?      ?       -3.497 -0.785 11.286 H193 LI1 108 
LI1 H201 1H20 H 0 0 N N N 17.770 56.775 -9.095  -4.165 -0.050 13.522 H201 LI1 109 
LI1 H202 2H20 H 0 0 N N N 16.864 55.266 -8.776  -4.722 1.418  12.750 H202 LI1 110 
LI1 H211 1H21 H 0 0 N N N 18.696 54.588 -7.164  -3.421 2.795  14.359 H211 LI1 111 
LI1 H212 2H21 H 0 0 N N N 19.410 56.250 -7.406  -4.635 1.798  15.108 H212 LI1 112 
LI1 H221 1H22 H 0 0 N N N 17.207 57.207 -6.577  -1.636 1.198  15.025 H221 LI1 113 
LI1 H222 2H22 H 0 0 N N N 16.697 55.567 -6.141  -2.491 1.899  16.373 H222 LI1 114 
LI1 H23  H23  H 0 1 N N N 18.635 55.273 -4.675  -2.807 -0.929 15.256 H23  LI1 115 
LI1 H241 1H24 H 0 0 N N N 19.793 57.193 -6.433  -0.794 -0.619 16.573 H241 LI1 116 
LI1 H242 2H24 H 0 0 N N N 19.756 57.984 -4.821  -1.698 0.100  17.910 H242 LI1 117 
LI1 H243 3H24 H 0 0 N N N 20.581 56.401 -5.027  -1.941 -1.606 17.487 H243 LI1 118 
LI1 H251 1H25 H 0 0 N N N 17.025 57.768 -4.308  -4.393 -1.460 16.995 H251 LI1 119 
LI1 H252 2H25 H 0 0 N N N 17.094 56.263 -3.329  -5.038 -0.211 15.954 H252 LI1 120 
LI1 H261 1H26 H 0 0 N N N 19.514 56.943 -2.706  -3.846 0.225  18.739 H261 LI1 121 
LI1 H262 2H26 H 0 0 N N N 19.163 58.536 -3.433  -4.434 1.525  17.697 H262 LI1 122 
LI1 H271 1H27 H 0 0 N N N 18.564 58.479 -0.812  -6.693 0.504  17.655 H271 LI1 123 
LI1 H272 2H27 H 0 0 N N N 17.277 58.929 -1.607  -6.137 -0.827 18.664 H272 LI1 124 
LI1 H28  H28  H 0 1 N N N ?      ?      ?       -7.346 0.803  20.037 H28  LI1 125 
LI1 H291 1H29 H 0 0 N N N ?      ?      ?       -5.619 1.270  21.753 H291 LI1 126 
LI1 H292 2H29 H 0 0 N N N ?      ?      ?       -5.409 -0.349 21.075 H292 LI1 127 
LI1 H293 3H29 H 0 0 N N N ?      ?      ?       -4.333 0.967  20.572 H293 LI1 128 
LI1 H301 1H30 H 0 0 N N N ?      ?      ?       -6.473 3.136  20.365 H301 LI1 129 
LI1 H302 2H30 H 0 0 N N N ?      ?      ?       -5.323 2.882  19.041 H302 LI1 130 
LI1 H303 3H30 H 0 0 N N N ?      ?      ?       -7.069 2.873  18.729 H303 LI1 131 
# 
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 
LI1 C1  C2   SING N N 1   
LI1 C1  O1   SING N N 2   
LI1 C1  H11  SING N N 3   
LI1 C1  H12  SING N N 4   
LI1 C2  C3   SING N N 5   
LI1 C2  O2   SING N N 6   
LI1 C2  H2   SING N N 7   
LI1 C3  O3   SING N N 8   
LI1 C3  H31  SING N N 9   
LI1 C3  H32  SING N N 10  
LI1 O1  C11  SING N N 11  
LI1 O2  C41  SING N N 12  
LI1 O3  HO3  SING N N 13  
LI1 C41 C42  SING N N 14  
LI1 C41 H411 SING N N 15  
LI1 C41 H412 SING N N 16  
LI1 C42 C43  SING N N 17  
LI1 C42 H421 SING N N 18  
LI1 C42 H422 SING N N 19  
LI1 C43 C44  SING N N 20  
LI1 C43 C45  SING N N 21  
LI1 C43 H43  SING N N 22  
LI1 C44 H441 SING N N 23  
LI1 C44 H442 SING N N 24  
LI1 C44 H443 SING N N 25  
LI1 C45 C46  SING N N 26  
LI1 C45 H451 SING N N 27  
LI1 C45 H452 SING N N 28  
LI1 C46 C47  SING N N 29  
LI1 C46 H461 SING N N 30  
LI1 C46 H462 SING N N 31  
LI1 C47 C48  SING N N 32  
LI1 C47 H471 SING N N 33  
LI1 C47 H472 SING N N 34  
LI1 C48 C49  SING N N 35  
LI1 C48 C50  SING N N 36  
LI1 C48 H48  SING N N 37  
LI1 C49 H491 SING N N 38  
LI1 C49 H492 SING N N 39  
LI1 C49 H493 SING N N 40  
LI1 C50 C51  SING N N 41  
LI1 C50 H501 SING N N 42  
LI1 C50 H502 SING N N 43  
LI1 C51 C52  SING N N 44  
LI1 C51 H511 SING N N 45  
LI1 C51 H512 SING N N 46  
LI1 C52 C53  SING N N 47  
LI1 C52 H521 SING N N 48  
LI1 C52 H522 SING N N 49  
LI1 C53 C55  SING N N 50  
LI1 C53 H531 SING N N 51  
LI1 C53 H532 SING N N 52  
LI1 C55 C56  SING N N 53  
LI1 C55 H551 SING N N 54  
LI1 C55 H552 SING N N 55  
LI1 C56 C57  SING N N 56  
LI1 C56 H561 SING N N 57  
LI1 C56 H562 SING N N 58  
LI1 C57 C58  SING N N 59  
LI1 C57 H571 SING N N 60  
LI1 C57 H572 SING N N 61  
LI1 C58 C59  SING N N 62  
LI1 C58 C60  SING N N 63  
LI1 C58 H58  SING N N 64  
LI1 C59 H591 SING N N 65  
LI1 C59 H592 SING N N 66  
LI1 C59 H593 SING N N 67  
LI1 C60 H601 SING N N 68  
LI1 C60 H602 SING N N 69  
LI1 C60 H603 SING N N 70  
LI1 C11 C12  SING N N 71  
LI1 C11 H111 SING N N 72  
LI1 C11 H112 SING N N 73  
LI1 C12 C13  SING N N 74  
LI1 C12 H121 SING N N 75  
LI1 C12 H122 SING N N 76  
LI1 C13 C14  SING N N 77  
LI1 C13 C15  SING N N 78  
LI1 C13 H13  SING N N 79  
LI1 C14 H141 SING N N 80  
LI1 C14 H142 SING N N 81  
LI1 C14 H143 SING N N 82  
LI1 C15 C16  SING N N 83  
LI1 C15 H151 SING N N 84  
LI1 C15 H152 SING N N 85  
LI1 C16 C17  SING N N 86  
LI1 C16 H161 SING N N 87  
LI1 C16 H162 SING N N 88  
LI1 C17 C18  SING N N 89  
LI1 C17 H171 SING N N 90  
LI1 C17 H172 SING N N 91  
LI1 C18 C19  SING N N 92  
LI1 C18 C20  SING N N 93  
LI1 C18 H18  SING N N 94  
LI1 C19 H191 SING N N 95  
LI1 C19 H192 SING N N 96  
LI1 C19 H193 SING N N 97  
LI1 C20 C21  SING N N 98  
LI1 C20 H201 SING N N 99  
LI1 C20 H202 SING N N 100 
LI1 C21 C22  SING N N 101 
LI1 C21 H211 SING N N 102 
LI1 C21 H212 SING N N 103 
LI1 C22 C23  SING N N 104 
LI1 C22 H221 SING N N 105 
LI1 C22 H222 SING N N 106 
LI1 C23 C24  SING N N 107 
LI1 C23 C25  SING N N 108 
LI1 C23 H23  SING N N 109 
LI1 C24 H241 SING N N 110 
LI1 C24 H242 SING N N 111 
LI1 C24 H243 SING N N 112 
LI1 C25 C26  SING N N 113 
LI1 C25 H251 SING N N 114 
LI1 C25 H252 SING N N 115 
LI1 C26 C27  SING N N 116 
LI1 C26 H261 SING N N 117 
LI1 C26 H262 SING N N 118 
LI1 C27 C28  SING N N 119 
LI1 C27 H271 SING N N 120 
LI1 C27 H272 SING N N 121 
LI1 C28 C29  SING N N 122 
LI1 C28 C30  SING N N 123 
LI1 C28 H28  SING N N 124 
LI1 C29 H291 SING N N 125 
LI1 C29 H292 SING N N 126 
LI1 C29 H293 SING N N 127 
LI1 C30 H301 SING N N 128 
LI1 C30 H302 SING N N 129 
LI1 C30 H303 SING N N 130 
# 
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 
LI1 SMILES           ACDLabs              10.04 OCC(OCCC(CCCC(CCCCCCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C                                                                                                                                        
LI1 InChI            InChI                1.02b InChI=1/C42H86O3/c1-35(2)19-13-11-10-12-14-21-37(5)23-17-28-41(9)30-32-45-42(33-43)34-44-31-29-40(8)27-18-26-39(7)25-16-24-38(6)22-15-20-36(3)4/h35-43H,10-34H2,1-9H3/t37-,38+,39?,40+,41-,42-/m1/s1 
LI1 InChIKey         InChI                1.02b YERVUJAKCNBGCR-BIHSMRAKBD                                                                                                                                                                            
LI1 SMILES_CANONICAL CACTVS               3.341 CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C                                                                                                            
LI1 SMILES           CACTVS               3.341 CC(C)CCCCCCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C                                                                                                                      
LI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C                                                                                                            
LI1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCCCCCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C                                                                                                                                        
# 
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 
LI1 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-2-{[(3R,7R)-3,7,15-trimethylhexadecyl]oxy}propan-1-ol 
LI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol         
# 
