data_MYY
# 
_chem_comp.id                                    MYY 
_chem_comp.name                                  "(2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMITATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H65 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-08 
_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                        620.838 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MYY 
_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        1UN8 
_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 
MYY C38  C38  C 0 1 N N N 20.981 72.971 192.898 18.625  5.123  -1.140 C38  MYY 1   
MYY C37  C37  C 0 1 N N N 21.956 72.400 193.931 17.671  4.398  -0.189 C37  MYY 2   
MYY C36  C36  C 0 1 N N N 22.588 73.513 194.771 16.331  4.167  -0.890 C36  MYY 3   
MYY C35  C35  C 0 1 N N N 23.538 72.947 195.830 15.376  3.442  0.061  C35  MYY 4   
MYY C34  C34  C 0 1 N N N 24.061 74.053 196.753 14.036  3.211  -0.639 C34  MYY 5   
MYY C33  C33  C 0 1 N N N 25.007 73.534 197.839 13.082  2.486  0.312  C33  MYY 6   
MYY C32  C32  C 0 1 N N N 25.535 74.676 198.715 11.741  2.255  -0.388 C32  MYY 7   
MYY C31  C31  C 0 1 N N N 24.435 75.296 199.580 10.787  1.530  0.563  C31  MYY 8   
MYY C30  C30  C 0 1 N N N 24.791 76.676 200.147 9.446   1.300  -0.138 C30  MYY 9   
MYY C29  C29  C 0 1 N N N 25.790 76.679 201.309 8.492   0.574  0.813  C29  MYY 10  
MYY C28  C28  C 0 1 N N N 25.751 78.036 202.020 7.152   0.344  0.113  C28  MYY 11  
MYY C27  C27  C 0 1 N N N 26.682 78.131 203.232 6.197   -0.382 1.064  C27  MYY 12  
MYY C26  C26  C 0 1 N N N 26.373 79.352 204.106 4.857   -0.612 0.363  C26  MYY 13  
MYY C25  C25  C 0 1 N N N 27.329 79.435 205.303 3.903   -1.338 1.314  C25  MYY 14  
MYY C24  C24  C 0 1 N N N 26.676 79.980 206.574 2.562   -1.568 0.614  C24  MYY 15  
MYY C23  C23  C 0 1 N N N 26.888 81.476 206.849 1.622   -2.282 1.551  C23  MYY 16  
MYY O10  O10  O 0 1 N N N 27.113 82.266 205.931 1.987   -2.577 2.664  O10  MYY 17  
MYY O8   O8   O 0 1 N N N 26.838 81.907 208.138 0.380   -2.592 1.148  O8   MYY 18  
MYY C6   C6   C 0 1 N N N 26.968 83.336 208.259 -0.526  -3.280 2.051  C6   MYY 19  
MYY C5   C5   C 0 1 N N R 25.590 83.984 208.329 -1.866  -3.511 1.350  C5   MYY 20  
MYY C4   C4   C 0 1 N N N 25.416 84.776 209.636 -1.633  -4.256 0.035  C4   MYY 21  
MYY O6   O6   O 0 1 N N N 25.861 84.066 210.804 -0.691  -3.534 -0.761 O6   MYY 22  
MYY P    P    P 0 1 N N N 25.007 82.891 211.516 -0.494  -4.370 -2.123 P    MYY 23  
MYY O4   O4   O 0 1 N N N 24.595 81.842 210.361 0.458   -3.546 -3.126 O4   MYY 24  
MYY O3   O3   O 0 1 N N N 26.074 82.134 212.461 0.184   -5.791 -1.786 O3   MYY 25  
MYY O5   O5   O 0 1 N N N 23.843 83.375 212.296 -1.811  -4.591 -2.761 O5   MYY 26  
MYY O7   O7   O 0 1 N N N 24.568 82.998 208.082 -2.496  -2.231 1.077  O7   MYY 27  
MYY C7   C7   C 0 1 N N N 23.416 83.559 207.618 -3.834  -2.135 1.045  C7   MYY 28  
MYY O9   O9   O 0 1 N N N 23.306 84.777 207.490 -4.515  -3.113 1.244  O9   MYY 29  
MYY C8   C8   C 0 1 N N N 22.241 82.630 207.290 -4.488  -0.807 0.761  C8   MYY 30  
MYY C9   C9   C 0 1 N N N 21.849 82.755 205.817 -6.009  -0.972 0.782  C9   MYY 31  
MYY C10  C10  C 0 1 N N N 21.849 81.395 205.113 -6.672  0.377  0.493  C10  MYY 32  
MYY C11  C11  C 0 1 N N N 21.442 81.506 203.642 -8.193  0.212  0.515  C11  MYY 33  
MYY C12  C12  C 0 1 N N N 21.528 80.143 202.952 -8.856  1.560  0.226  C12  MYY 34  
MYY C13  C13  C 0 1 N N N 21.209 80.233 201.458 -10.377 1.395  0.248  C13  MYY 35  
MYY C14  C14  C 0 1 N N N 21.616 78.917 200.793 -11.040 2.743  -0.041 C14  MYY 36  
MYY C15  C15  C 0 1 N N N 21.502 78.954 199.268 -12.561 2.578  -0.020 C15  MYY 37  
MYY C16  C16  C 0 1 N N N 20.092 78.623 198.777 -13.225 3.926  -0.308 C16  MYY 38  
MYY C17  C17  C 0 1 N N N 20.151 78.217 197.303 -14.746 3.761  -0.287 C17  MYY 39  
MYY C18  C18  C 0 1 N N N 18.908 77.419 196.904 -15.409 5.110  -0.575 C18  MYY 40  
MYY C19  C19  C 0 1 N N N 19.083 76.762 195.533 -16.930 4.945  -0.554 C19  MYY 41  
MYY C20  C20  C 0 1 N N N 17.922 75.814 195.222 -17.593 6.293  -0.842 C20  MYY 42  
MYY H381 1H38 H 0 0 N N N 20.482 72.146 192.369 19.580  5.287  -0.641 H381 MYY 43  
MYY H382 2H38 H 0 0 N N N 20.227 73.589 193.408 18.781  4.516  -2.032 H382 MYY 44  
MYY H383 3H38 H 0 0 N N N 21.534 73.589 192.175 18.194  6.083  -1.425 H383 MYY 45  
MYY H371 1H37 H 0 0 N N N 21.412 71.713 194.596 18.102  3.438  0.095  H371 MYY 46  
MYY H372 2H37 H 0 0 N N N 22.758 71.869 193.397 17.515  5.005  0.702  H372 MYY 47  
MYY H361 1H36 H 0 0 N N N 23.152 74.185 194.107 15.900  5.127  -1.175 H361 MYY 48  
MYY H362 2H36 H 0 0 N N N 21.782 74.057 195.286 16.486  3.560  -1.781 H362 MYY 49  
MYY H351 1H35 H 0 0 N N N 23.000 72.201 196.433 15.807  2.482  0.346  H351 MYY 50  
MYY H352 2H35 H 0 0 N N N 24.396 72.486 195.318 15.221  4.049  0.953  H352 MYY 51  
MYY H341 1H34 H 0 0 N N N 24.601 74.792 196.143 13.605  4.171  -0.924 H341 MYY 52  
MYY H342 2H34 H 0 0 N N N 23.191 74.494 197.261 14.191  2.604  -1.531 H342 MYY 53  
MYY H331 1H33 H 0 0 N N N 24.464 72.818 198.474 13.513  1.526  0.597  H331 MYY 54  
MYY H332 2H33 H 0 0 N N N 25.864 73.050 197.348 12.926  3.093  1.204  H332 MYY 55  
MYY H321 1H32 H 0 0 N N N 26.324 74.282 199.373 11.310  3.215  -0.673 H321 MYY 56  
MYY H322 2H32 H 0 0 N N N 25.924 75.461 198.049 11.897  1.648  -1.280 H322 MYY 57  
MYY H311 1H31 H 0 0 N N N 23.528 75.398 198.966 11.218  0.570  0.847  H311 MYY 58  
MYY H312 2H31 H 0 0 N N N 24.291 74.626 200.440 10.631  2.138  1.454  H312 MYY 59  
MYY H301 1H30 H 0 0 N N N 25.220 77.276 199.331 9.015   2.259  -0.423 H301 MYY 60  
MYY H302 2H30 H 0 0 N N N 23.854 77.083 200.556 9.602   0.692  -1.029 H302 MYY 61  
MYY H291 1H29 H 0 0 N N N 25.524 75.885 202.022 8.923   -0.386 1.098  H291 MYY 62  
MYY H292 2H29 H 0 0 N N N 26.803 76.501 200.919 8.337   1.182  1.705  H292 MYY 63  
MYY H281 1H28 H 0 0 N N N 26.042 78.813 201.298 6.721   1.304  -0.172 H281 MYY 64  
MYY H282 2H28 H 0 0 N N N 24.726 78.169 202.395 7.307   -0.264 -0.779 H282 MYY 65  
MYY H271 1H27 H 0 0 N N N 26.566 77.222 203.840 6.628   -1.341 1.349  H271 MYY 66  
MYY H272 2H27 H 0 0 N N N 27.712 78.235 202.859 6.042   0.226  1.955  H272 MYY 67  
MYY H261 1H26 H 0 0 N N N 26.478 80.263 203.499 4.426   0.348  0.079  H261 MYY 68  
MYY H262 2H26 H 0 0 N N N 25.346 79.256 204.487 5.012   -1.220 -0.528 H262 MYY 69  
MYY H251 1H25 H 0 0 N N N 27.710 78.425 205.514 4.334   -2.297 1.599  H251 MYY 70  
MYY H252 2H25 H 0 0 N N N 28.130 80.136 205.027 3.747   -0.730 2.206  H252 MYY 71  
MYY H241 1H24 H 0 0 N N N 25.593 79.801 206.500 2.131   -0.608 0.329  H241 MYY 72  
MYY H242 2H24 H 0 0 N N N 27.162 79.452 207.408 2.718   -2.175 -0.277 H242 MYY 73  
MYY H6C1 1H6C H 0 0 N N N 27.529 83.574 209.175 -0.095  -4.240 2.336  H6C1 MYY 74  
MYY H6C2 2H6C H 0 0 N N N 27.504 83.724 207.380 -0.681  -2.673 2.942  H6C2 MYY 75  
MYY H5   H5   H 0 1 N N N 25.487 84.734 207.531 -2.515  -4.104 1.994  H5   MYY 76  
MYY H4C1 1H4C H 0 0 N N N 25.992 85.709 209.556 -1.243  -5.252 0.245  H4C1 MYY 77  
MYY H4C2 2H4C H 0 0 N N N 24.338 84.958 209.761 -2.575  -4.342 -0.506 H4C2 MYY 78  
MYY H4   H4   H 0 1 N N N 23.608 81.787 210.301 0.550   -4.081 -3.926 H4   MYY 79  
MYY H3   H3   H 0 1 N N N 25.965 81.155 212.364 1.037   -5.603 -1.372 H3   MYY 80  
MYY H8C1 1H8C H 0 0 N N N 22.533 81.590 207.499 -4.190  -0.085 1.521  H8C1 MYY 81  
MYY H8C2 2H8C H 0 0 N N N 21.379 82.916 207.911 -4.175  -0.450 -0.221 H8C2 MYY 82  
MYY H9C1 1H9C H 0 0 N N N 20.841 83.190 205.752 -6.306  -1.693 0.021  H9C1 MYY 83  
MYY H9C2 2H9C H 0 0 N N N 22.589 83.399 205.319 -6.322  -1.328 1.763  H9C2 MYY 84  
MYY H101 1H10 H 0 0 N N N 22.861 80.967 205.169 -6.374  1.098  1.254  H101 MYY 85  
MYY H102 2H10 H 0 0 N N N 21.114 80.752 205.619 -6.359  0.733  -0.488 H102 MYY 86  
MYY H111 1H11 H 0 0 N N N 20.408 81.877 203.581 -8.491  -0.510 -0.246 H111 MYY 87  
MYY H112 2H11 H 0 0 N N N 22.128 82.202 203.137 -8.506  -0.145 1.496  H112 MYY 88  
MYY H121 1H12 H 0 0 N N N 22.547 79.747 203.074 -8.558  2.281  0.987  H121 MYY 89  
MYY H122 2H12 H 0 0 N N N 20.784 79.480 203.418 -8.543  1.916  -0.755 H122 MYY 90  
MYY H131 1H13 H 0 0 N N N 20.131 80.401 201.318 -10.675 0.673  -0.513 H131 MYY 91  
MYY H132 2H13 H 0 0 N N N 21.761 81.070 201.005 -10.690 1.038  1.229  H132 MYY 92  
MYY H141 1H14 H 0 0 N N N 22.660 78.698 201.061 -10.742 3.465  0.720  H141 MYY 93  
MYY H142 2H14 H 0 0 N N N 20.926 78.140 201.154 -10.727 3.100  -1.022 H142 MYY 94  
MYY H151 1H15 H 0 0 N N N 21.769 79.962 198.919 -12.859 1.857  -0.780 H151 MYY 95  
MYY H152 2H15 H 0 0 N N N 22.184 78.191 198.864 -12.874 2.222  0.962  H152 MYY 96  
MYY H161 1H16 H 0 0 N N N 19.682 77.793 199.370 -12.927 4.648  0.453  H161 MYY 97  
MYY H162 2H16 H 0 0 N N N 19.446 79.506 198.890 -12.911 4.283  -1.289 H162 MYY 98  
MYY H171 1H17 H 0 0 N N N 20.211 79.123 196.682 -15.043 3.040  -1.047 H171 MYY 99  
MYY H172 2H17 H 0 0 N N N 21.038 77.585 197.149 -15.059 3.405  0.695  H172 MYY 100 
MYY H181 1H18 H 0 0 N N N 18.729 76.636 197.656 -15.111 5.831  0.186  H181 MYY 101 
MYY H182 2H18 H 0 0 N N N 18.055 78.111 196.850 -15.096 5.466  -1.556 H182 MYY 102 
MYY H191 1H19 H 0 0 N N N 19.123 77.546 194.762 -17.228 4.223  -1.315 H191 MYY 103 
MYY H192 2H19 H 0 0 N N N 20.016 76.179 195.542 -17.243 4.588  0.427  H192 MYY 104 
MYY H201 1H20 H 0 0 N N N 18.264 74.772 195.314 -18.677 6.176  -0.827 H201 MYY 105 
MYY H202 2H20 H 0 0 N N N 17.101 75.994 195.932 -17.295 7.015  -0.082 H202 MYY 106 
MYY H203 3H20 H 0 0 N N N 17.566 75.994 194.197 -17.280 6.649  -1.824 H203 MYY 107 
# 
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 
MYY C38 C37  SING N N 1   
MYY C38 H381 SING N N 2   
MYY C38 H382 SING N N 3   
MYY C38 H383 SING N N 4   
MYY C37 C36  SING N N 5   
MYY C37 H371 SING N N 6   
MYY C37 H372 SING N N 7   
MYY C36 C35  SING N N 8   
MYY C36 H361 SING N N 9   
MYY C36 H362 SING N N 10  
MYY C35 C34  SING N N 11  
MYY C35 H351 SING N N 12  
MYY C35 H352 SING N N 13  
MYY C34 C33  SING N N 14  
MYY C34 H341 SING N N 15  
MYY C34 H342 SING N N 16  
MYY C33 C32  SING N N 17  
MYY C33 H331 SING N N 18  
MYY C33 H332 SING N N 19  
MYY C32 C31  SING N N 20  
MYY C32 H321 SING N N 21  
MYY C32 H322 SING N N 22  
MYY C31 C30  SING N N 23  
MYY C31 H311 SING N N 24  
MYY C31 H312 SING N N 25  
MYY C30 C29  SING N N 26  
MYY C30 H301 SING N N 27  
MYY C30 H302 SING N N 28  
MYY C29 C28  SING N N 29  
MYY C29 H291 SING N N 30  
MYY C29 H292 SING N N 31  
MYY C28 C27  SING N N 32  
MYY C28 H281 SING N N 33  
MYY C28 H282 SING N N 34  
MYY C27 C26  SING N N 35  
MYY C27 H271 SING N N 36  
MYY C27 H272 SING N N 37  
MYY C26 C25  SING N N 38  
MYY C26 H261 SING N N 39  
MYY C26 H262 SING N N 40  
MYY C25 C24  SING N N 41  
MYY C25 H251 SING N N 42  
MYY C25 H252 SING N N 43  
MYY C24 C23  SING N N 44  
MYY C24 H241 SING N N 45  
MYY C24 H242 SING N N 46  
MYY C23 O10  DOUB N N 47  
MYY C23 O8   SING N N 48  
MYY O8  C6   SING N N 49  
MYY C6  C5   SING N N 50  
MYY C6  H6C1 SING N N 51  
MYY C6  H6C2 SING N N 52  
MYY C5  C4   SING N N 53  
MYY C5  O7   SING N N 54  
MYY C5  H5   SING N N 55  
MYY C4  O6   SING N N 56  
MYY C4  H4C1 SING N N 57  
MYY C4  H4C2 SING N N 58  
MYY O6  P    SING N N 59  
MYY P   O4   SING N N 60  
MYY P   O3   SING N N 61  
MYY P   O5   DOUB N N 62  
MYY O4  H4   SING N N 63  
MYY O3  H3   SING N N 64  
MYY O7  C7   SING N N 65  
MYY C7  O9   DOUB N N 66  
MYY C7  C8   SING N N 67  
MYY C8  C9   SING N N 68  
MYY C8  H8C1 SING N N 69  
MYY C8  H8C2 SING N N 70  
MYY C9  C10  SING N N 71  
MYY C9  H9C1 SING N N 72  
MYY C9  H9C2 SING N N 73  
MYY C10 C11  SING N N 74  
MYY C10 H101 SING N N 75  
MYY C10 H102 SING N N 76  
MYY C11 C12  SING N N 77  
MYY C11 H111 SING N N 78  
MYY C11 H112 SING N N 79  
MYY C12 C13  SING N N 80  
MYY C12 H121 SING N N 81  
MYY C12 H122 SING N N 82  
MYY C13 C14  SING N N 83  
MYY C13 H131 SING N N 84  
MYY C13 H132 SING N N 85  
MYY C14 C15  SING N N 86  
MYY C14 H141 SING N N 87  
MYY C14 H142 SING N N 88  
MYY C15 C16  SING N N 89  
MYY C15 H151 SING N N 90  
MYY C15 H152 SING N N 91  
MYY C16 C17  SING N N 92  
MYY C16 H161 SING N N 93  
MYY C16 H162 SING N N 94  
MYY C17 C18  SING N N 95  
MYY C17 H171 SING N N 96  
MYY C17 H172 SING N N 97  
MYY C18 C19  SING N N 98  
MYY C18 H181 SING N N 99  
MYY C18 H182 SING N N 100 
MYY C19 C20  SING N N 101 
MYY C19 H191 SING N N 102 
MYY C19 H192 SING N N 103 
MYY C20 H201 SING N N 104 
MYY C20 H202 SING N N 105 
MYY C20 H203 SING N N 106 
# 
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 
MYY SMILES           ACDLabs              10.04 O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)O                                                                                                                                      
MYY InChI            InChI                1.02b InChI=1/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/t31-/m1/s1/f/h36-37H 
MYY InChIKey         InChI                1.02b GLOXZZHEZYKXNV-GPRADLFFDR                                                                                                                                                                    
MYY SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCC                                                                                                                                
MYY SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCC                                                                                                                                 
MYY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC                                                                                                                                  
MYY SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=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 
MYY "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl hexadecanoate" 
MYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-phosphonooxy-2-tetradecanoyloxy-propyl] hexadecanoate"  
# 
