data_9XX
# 
_chem_comp.id                                    9XX 
_chem_comp.name                                  "(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H74 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-29 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        594.992 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9XX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6ADQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
9XX C21 C1  C 0 1 N N N N N N 210.533 231.637 193.108 4.436   -1.452 0.129  C21 9XX 1   
9XX C23 C2  C 0 1 N N N N N N 209.449 231.581 190.807 6.770   -0.562 0.171  C23 9XX 2   
9XX C6  C3  C 0 1 N N N N N N 203.960 224.868 189.685 -14.004 2.147  0.369  C6  9XX 3   
9XX C7  C4  C 0 1 N N N N N N 202.773 225.642 190.255 -13.084 1.204  -0.410 C7  9XX 4   
9XX C8  C5  C 0 1 N N N N N N 202.713 227.084 189.752 -11.776 1.017  0.360  C8  9XX 5   
9XX C11 C6  C 0 1 N N N N N N 203.855 229.924 192.081 -8.628  -1.056 -0.428 C11 9XX 6   
9XX C13 C7  C 0 1 N N N N N N 203.705 231.509 194.048 -6.399  -2.186 -0.437 C13 9XX 7   
9XX C14 C8  C 0 1 N N N N N N 202.785 232.203 195.048 -5.090  -2.373 0.333  C14 9XX 8   
9XX C15 C9  C 0 1 N N N N N N 203.529 233.193 195.940 -4.185  -3.301 -0.434 C15 9XX 9   
9XX C16 C10 C 0 1 N N N N N N 205.658 233.778 196.723 -2.155  -4.513 -0.738 C16 9XX 10  
9XX C17 C11 C 0 1 N N S N N N 207.033 233.136 196.562 -0.821  -4.748 -0.027 C17 9XX 11  
9XX O   O1  O 0 1 N N N N N N 204.677 232.784 196.626 -2.974  -3.613 0.054  O   9XX 12  
9XX C10 C12 C 0 1 N N N N N N 203.121 229.327 190.882 -9.547  -0.113 0.351  C10 9XX 13  
9XX C12 C13 C 0 1 N N N N N N 202.928 230.675 193.033 -7.319  -1.243 0.342  C12 9XX 14  
9XX C18 C14 C 0 1 N N N N N N 209.271 233.754 196.158 1.262   -3.593 0.028  C18 9XX 15  
9XX C19 C15 C 0 1 N N N N N N 209.391 233.265 194.718 2.102   -2.342 0.086  C19 9XX 16  
9XX C20 C16 C 0 1 N N N N N N 210.393 232.122 194.553 3.584   -2.722 0.069  C20 9XX 17  
9XX C22 C17 C 0 1 N N N N N N 209.227 231.674 192.314 5.918   -1.831 0.111  C22 9XX 18  
9XX C24 C18 C 0 1 N N N N N N 209.561 230.136 190.329 8.252   -0.941 0.154  C24 9XX 19  
9XX C25 C19 C 0 1 N N N N N N 209.057 229.946 188.901 9.104   0.328  0.213  C25 9XX 20  
9XX C26 C20 C 0 1 N N N N N N 208.845 228.472 188.560 10.586  -0.051 0.196  C26 9XX 21  
9XX C27 C21 C 0 1 N N S N N N 208.157 228.266 187.213 11.438  1.219  0.256  C27 9XX 22  
9XX C28 C22 C 0 1 N N N N N N 207.991 226.780 186.908 12.916  0.848  0.113  C28 9XX 23  
9XX C29 C23 C 0 1 N N N N N N 206.703 226.207 187.488 13.757  2.124  0.047  C29 9XX 24  
9XX C30 C24 C 0 1 N N N N N N 205.460 226.696 186.754 15.235  1.754  -0.095 C30 9XX 25  
9XX C36 C25 C 0 1 N N N N N N 208.916 228.968 186.090 11.215  1.920  1.597  C36 9XX 26  
9XX C37 C26 C 0 1 N N N N N N 207.228 232.101 197.667 -1.083  -5.253 1.393  C37 9XX 27  
9XX C5  C27 C 0 1 N N N N N N 203.704 223.365 189.598 -15.313 2.334  -0.401 C5  9XX 28  
9XX C9  C28 C 0 1 N N N N N N 203.726 227.994 190.443 -10.856 0.074  -0.419 C9  9XX 29  
9XX O1  O2  O 0 1 N N N N N N 208.020 234.124 196.669 -0.077  -3.503 0.031  O1  9XX 30  
9XX O2  O3  O 0 1 N N N N N N 210.236 233.815 196.843 1.795   -4.676 -0.023 O2  9XX 31  
9XX O6  O4  O 0 1 N N N N N N 203.129 234.303 196.053 -4.549  -3.766 -1.488 O6  9XX 32  
9XX H1  H1  H 0 1 N N N N N N 210.899 230.600 193.124 4.212   -0.823 -0.733 H1  9XX 33  
9XX H2  H2  H 0 1 N N N N N N 211.267 232.277 192.597 4.211   -0.906 1.045  H2  9XX 34  
9XX H3  H3  H 0 1 N N N N N N 210.378 232.111 190.552 6.546   0.067  -0.691 H3  9XX 35  
9XX H4  H4  H 0 1 N N N N N N 208.602 232.059 190.294 6.545   -0.016 1.087  H4  9XX 36  
9XX H5  H5  H 0 1 N N N N N N 204.833 225.038 190.332 -14.217 1.719  1.348  H5  9XX 37  
9XX H6  H6  H 0 1 N N N N N N 204.173 225.247 188.674 -13.514 3.112  0.492  H6  9XX 38  
9XX H7  H7  H 0 1 N N N N N N 201.845 225.128 189.963 -13.575 0.238  -0.534 H7  9XX 39  
9XX H8  H8  H 0 1 N N N N N N 202.855 225.655 191.352 -12.872 1.632  -1.390 H8  9XX 40  
9XX H9  H9  H 0 1 N N N N N N 202.917 227.088 188.671 -11.285 1.982  0.483  H9  9XX 41  
9XX H10 H10 H 0 1 N N N N N N 201.703 227.479 189.936 -11.988 0.589  1.339  H10 9XX 42  
9XX H11 H11 H 0 1 N N N N N N 204.342 229.108 192.636 -9.118  -2.022 -0.552 H11 9XX 43  
9XX H12 H12 H 0 1 N N N N N N 204.620 230.623 191.712 -8.415  -0.628 -1.408 H12 9XX 44  
9XX H13 H13 H 0 1 N N N N N N 204.392 230.849 194.598 -6.186  -1.758 -1.417 H13 9XX 45  
9XX H14 H14 H 0 1 N N N N N N 204.284 232.274 193.509 -6.889  -3.151 -0.561 H14 9XX 46  
9XX H15 H15 H 0 1 N N N N N N 202.006 232.746 194.492 -4.600  -1.407 0.457  H15 9XX 47  
9XX H16 H16 H 0 1 N N N N N N 202.316 231.438 195.685 -5.303  -2.800 1.313  H16 9XX 48  
9XX H17 H17 H 0 1 N N N N N N 205.592 234.267 197.706 -1.971  -4.070 -1.717 H17 9XX 49  
9XX H18 H18 H 0 1 N N N N N N 205.505 234.526 195.931 -2.674  -5.463 -0.861 H18 9XX 50  
9XX H19 H19 H 0 1 N N N N N N 207.084 232.634 195.585 -0.243  -5.492 -0.576 H19 9XX 51  
9XX H20 H20 H 0 1 N N N N N N 203.178 230.036 190.043 -9.760  -0.541 1.331  H20 9XX 52  
9XX H21 H21 H 0 1 N N N N N N 202.068 229.166 191.155 -9.057  0.853  0.475  H21 9XX 53  
9XX H22 H22 H 0 1 N N N N N N 202.281 231.343 192.445 -6.829  -0.277 0.466  H22 9XX 54  
9XX H23 H23 H 0 1 N N N N N N 202.307 229.945 193.574 -7.532  -1.671 1.322  H23 9XX 55  
9XX H24 H24 H 0 1 N N N N N N 209.714 234.107 194.088 1.877   -1.714 -0.775 H24 9XX 56  
9XX H25 H25 H 0 1 N N N N N N 208.403 232.915 194.384 1.877   -1.797 1.003  H25 9XX 57  
9XX H26 H26 H 0 1 N N N N N N 210.062 231.276 195.174 3.809   -3.267 -0.847 H26 9XX 58  
9XX H27 H27 H 0 1 N N N N N N 211.377 232.469 194.901 3.808   -3.350 0.931  H27 9XX 59  
9XX H28 H28 H 0 1 N N N N N N 208.708 232.618 192.535 6.142   -2.460 0.973  H28 9XX 60  
9XX H29 H29 H 0 1 N N N N N N 208.599 230.828 192.630 6.143   -2.377 -0.805 H29 9XX 61  
9XX H30 H30 H 0 1 N N N N N N 208.968 229.497 190.999 8.476   -1.570 1.015  H30 9XX 62  
9XX H31 H31 H 0 1 N N N N N N 210.617 229.832 190.372 8.477   -1.487 -0.763 H31 9XX 63  
9XX H32 H32 H 0 1 N N N N N N 209.796 230.369 188.204 8.880   0.957  -0.648 H32 9XX 64  
9XX H33 H33 H 0 1 N N N N N N 208.101 230.478 188.788 8.879   0.874  1.130  H33 9XX 65  
9XX H34 H34 H 0 1 N N N N N N 208.223 228.016 189.345 10.810  -0.680 1.058  H34 9XX 66  
9XX H35 H35 H 0 1 N N N N N N 209.825 227.974 188.533 10.811  -0.597 -0.720 H35 9XX 67  
9XX H36 H36 H 0 1 N N N N N N 207.154 228.713 187.274 11.151  1.887  -0.556 H36 9XX 68  
9XX H37 H37 H 0 1 N N N N N N 207.978 226.643 185.817 13.225  0.253  0.972  H37 9XX 69  
9XX H38 H38 H 0 1 N N N N N N 208.845 226.234 187.336 13.059  0.271  -0.800 H38 9XX 70  
9XX H39 H39 H 0 1 N N N N N N 206.629 226.506 188.544 13.447  2.720  -0.811 H39 9XX 71  
9XX H40 H40 H 0 1 N N N N N N 206.744 225.110 187.420 13.614  2.702  0.961  H40 9XX 72  
9XX H41 H41 H 0 1 N N N N N N 204.809 227.155 187.513 15.545  1.158  0.763  H41 9XX 73  
9XX H42 H42 H 0 1 N N N N N N 205.798 227.467 186.046 15.378  1.177  -1.009 H42 9XX 74  
9XX H44 H44 H 0 1 N N N N N N 209.024 230.036 186.331 11.502  1.251  2.409  H44 9XX 75  
9XX H45 H45 H 0 1 N N N N N N 209.912 228.515 185.982 11.822  2.824  1.639  H45 9XX 76  
9XX H46 H46 H 0 1 N N N N N N 208.359 228.859 185.148 10.163  2.184  1.699  H46 9XX 77  
9XX H47 H47 H 0 1 N N N N N N 206.453 231.325 197.584 -1.661  -4.510 1.942  H47 9XX 78  
9XX H48 H48 H 0 1 N N N N N N 208.221 231.640 197.566 -1.642  -6.188 1.350  H48 9XX 79  
9XX H49 H49 H 0 1 N N N N N N 207.150 232.593 198.648 -0.133  -5.421 1.900  H49 9XX 80  
9XX H50 H50 H 0 1 N N N N N N 204.713 222.972 189.405 -15.100 2.761  -1.381 H50 9XX 81  
9XX H51 H51 H 0 1 N N N N N N 203.408 223.124 190.630 -15.803 1.368  -0.525 H51 9XX 82  
9XX H53 H53 H 0 1 N N N N N N 204.116 227.475 191.331 -11.346 -0.892 -0.543 H53 9XX 83  
9XX H54 H54 H 0 1 N N N N N N 204.551 228.196 189.744 -10.643 0.502  -1.399 H54 9XX 84  
9XX C4  C29 C 0 1 N N N N N N ?       ?       ?       -16.232 3.276  0.377  C4  9XX 85  
9XX C3  C30 C 0 1 N N N N N N ?       ?       ?       -17.541 3.464  -0.393 C3  9XX 86  
9XX C2  C31 C 0 1 N N N N N N ?       ?       ?       -18.461 4.406  0.386  C2  9XX 87  
9XX C1  C32 C 0 1 N N N N N N ?       ?       ?       -19.770 4.594  -0.384 C1  9XX 88  
9XX C31 C33 C 0 1 N N N N N N ?       ?       ?       16.076  3.030  -0.161 C31 9XX 89  
9XX C32 C34 C 0 1 N N N N N N ?       ?       ?       17.554  2.660  -0.304 C32 9XX 90  
9XX C33 C35 C 0 1 N N N N N N ?       ?       ?       18.396  3.936  -0.370 C33 9XX 91  
9XX C34 C36 C 0 1 N N N N N N ?       ?       ?       19.873  3.566  -0.512 C34 9XX 92  
9XX C35 C37 C 0 1 N N N N N N ?       ?       ?       20.715  4.842  -0.578 C35 9XX 93  
9XX H43 H43 H 0 1 N N N N N N ?       ?       ?       -16.445 2.849  1.357  H43 9XX 94  
9XX H52 H52 H 0 1 N N N N N N ?       ?       ?       -15.742 4.242  0.501  H52 9XX 95  
9XX H55 H55 H 0 1 N N N N N N ?       ?       ?       -17.328 3.891  -1.372 H55 9XX 96  
9XX H56 H56 H 0 1 N N N N N N ?       ?       ?       -18.031 2.498  -0.516 H56 9XX 97  
9XX H57 H57 H 0 1 N N N N N N ?       ?       ?       -18.674 3.979  1.366  H57 9XX 98  
9XX H58 H58 H 0 1 N N N N N N ?       ?       ?       -17.971 5.372  0.510  H58 9XX 99  
9XX H59 H59 H 0 1 N N N N N N ?       ?       ?       -19.557 5.021  -1.363 H59 9XX 100 
9XX H60 H60 H 0 1 N N N N N N ?       ?       ?       -20.260 3.628  -0.507 H60 9XX 101 
9XX H62 H62 H 0 1 N N N N N N ?       ?       ?       15.767  3.626  -1.020 H62 9XX 102 
9XX H63 H63 H 0 1 N N N N N N ?       ?       ?       15.933  3.607  0.752  H63 9XX 103 
9XX H64 H64 H 0 1 N N N N N N ?       ?       ?       17.864  2.064  0.555  H64 9XX 104 
9XX H65 H65 H 0 1 N N N N N N ?       ?       ?       17.697  2.083  -1.217 H65 9XX 105 
9XX H66 H66 H 0 1 N N N N N N ?       ?       ?       18.086  4.532  -1.228 H66 9XX 106 
9XX H67 H67 H 0 1 N N N N N N ?       ?       ?       18.252  4.513  0.544  H67 9XX 107 
9XX H68 H68 H 0 1 N N N N N N ?       ?       ?       20.183  2.970  0.347  H68 9XX 108 
9XX H69 H69 H 0 1 N N N N N N ?       ?       ?       20.017  2.989  -1.426 H69 9XX 109 
9XX H70 H70 H 0 1 N N N N N N ?       ?       ?       20.405  5.438  -1.436 H70 9XX 110 
9XX H71 H71 H 0 1 N N N N N N ?       ?       ?       20.571  5.419  0.336  H71 9XX 111 
9XX H72 H72 H 0 1 N N N N N N ?       ?       ?       21.767  4.578  -0.679 H72 9XX 112 
9XX C   C38 C 0 1 N N N N N N ?       ?       ?       -20.689 5.536  0.395  C   9XX 113 
9XX H61 H61 H 0 1 N N N N N N ?       ?       ?       -20.902 5.109  1.375  H61 9XX 114 
9XX H73 H73 H 0 1 N N N N N N ?       ?       ?       -20.199 6.502  0.519  H73 9XX 115 
9XX H74 H74 H 0 1 N N N N N N ?       ?       ?       -21.622 5.670  -0.153 H74 9XX 116 
# 
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 
9XX C36 C27 SING N N 1   
9XX C30 C29 SING N N 2   
9XX C28 C27 SING N N 3   
9XX C28 C29 SING N N 4   
9XX C27 C26 SING N N 5   
9XX C26 C25 SING N N 6   
9XX C25 C24 SING N N 7   
9XX C5  C6  SING N N 8   
9XX C6  C7  SING N N 9   
9XX C8  C7  SING N N 10  
9XX C8  C9  SING N N 11  
9XX C24 C23 SING N N 12  
9XX C9  C10 SING N N 13  
9XX C23 C22 SING N N 14  
9XX C10 C11 SING N N 15  
9XX C11 C12 SING N N 16  
9XX C22 C21 SING N N 17  
9XX C12 C13 SING N N 18  
9XX C21 C20 SING N N 19  
9XX C13 C14 SING N N 20  
9XX C20 C19 SING N N 21  
9XX C19 C18 SING N N 22  
9XX C14 C15 SING N N 23  
9XX C15 O6  DOUB N N 24  
9XX C15 O   SING N N 25  
9XX C18 O1  SING N N 26  
9XX C18 O2  DOUB N N 27  
9XX C17 O1  SING N N 28  
9XX C17 C16 SING N N 29  
9XX C17 C37 SING N N 30  
9XX O   C16 SING N N 31  
9XX C21 H1  SING N N 32  
9XX C21 H2  SING N N 33  
9XX C23 H3  SING N N 34  
9XX C23 H4  SING N N 35  
9XX C6  H5  SING N N 36  
9XX C6  H6  SING N N 37  
9XX C7  H7  SING N N 38  
9XX C7  H8  SING N N 39  
9XX C8  H9  SING N N 40  
9XX C8  H10 SING N N 41  
9XX C11 H11 SING N N 42  
9XX C11 H12 SING N N 43  
9XX C13 H13 SING N N 44  
9XX C13 H14 SING N N 45  
9XX C14 H15 SING N N 46  
9XX C14 H16 SING N N 47  
9XX C16 H17 SING N N 48  
9XX C16 H18 SING N N 49  
9XX C17 H19 SING N N 50  
9XX C10 H20 SING N N 51  
9XX C10 H21 SING N N 52  
9XX C12 H22 SING N N 53  
9XX C12 H23 SING N N 54  
9XX C19 H24 SING N N 55  
9XX C19 H25 SING N N 56  
9XX C20 H26 SING N N 57  
9XX C20 H27 SING N N 58  
9XX C22 H28 SING N N 59  
9XX C22 H29 SING N N 60  
9XX C24 H30 SING N N 61  
9XX C24 H31 SING N N 62  
9XX C25 H32 SING N N 63  
9XX C25 H33 SING N N 64  
9XX C26 H34 SING N N 65  
9XX C26 H35 SING N N 66  
9XX C27 H36 SING N N 67  
9XX C28 H37 SING N N 68  
9XX C28 H38 SING N N 69  
9XX C29 H39 SING N N 70  
9XX C29 H40 SING N N 71  
9XX C30 H41 SING N N 72  
9XX C30 H42 SING N N 73  
9XX C36 H44 SING N N 74  
9XX C36 H45 SING N N 75  
9XX C36 H46 SING N N 76  
9XX C37 H47 SING N N 77  
9XX C37 H48 SING N N 78  
9XX C37 H49 SING N N 79  
9XX C5  H50 SING N N 80  
9XX C5  H51 SING N N 81  
9XX C9  H53 SING N N 82  
9XX C9  H54 SING N N 83  
9XX C5  C4  SING N N 84  
9XX C4  C3  SING N N 85  
9XX C3  C2  SING N N 86  
9XX C2  C1  SING N N 87  
9XX C30 C31 SING N N 88  
9XX C31 C32 SING N N 89  
9XX C32 C33 SING N N 90  
9XX C33 C34 SING N N 91  
9XX C34 C35 SING N N 92  
9XX C4  H43 SING N N 93  
9XX C4  H52 SING N N 94  
9XX C3  H55 SING N N 95  
9XX C3  H56 SING N N 96  
9XX C2  H57 SING N N 97  
9XX C2  H58 SING N N 98  
9XX C1  H59 SING N N 99  
9XX C1  H60 SING N N 100 
9XX C31 H62 SING N N 101 
9XX C31 H63 SING N N 102 
9XX C32 H64 SING N N 103 
9XX C32 H65 SING N N 104 
9XX C33 H66 SING N N 105 
9XX C33 H67 SING N N 106 
9XX C34 H68 SING N N 107 
9XX C34 H69 SING N N 108 
9XX C35 H70 SING N N 109 
9XX C35 H71 SING N N 110 
9XX C35 H72 SING N N 111 
9XX C1  C   SING N N 112 
9XX C   H61 SING N N 113 
9XX C   H73 SING N N 114 
9XX C   H74 SING N N 115 
# 
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 
9XX SMILES           ACDLabs              12.01 "C(CCC(OC(COC(CCCCCCCCCCCCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C"                                                                                                                      
9XX InChI            InChI                1.03  "InChI=1S/C38H74O4/c1-5-7-9-11-13-14-15-16-17-18-19-24-28-32-37(39)41-34-36(4)42-38(40)33-29-25-21-20-23-27-31-35(3)30-26-22-12-10-8-6-2/h35-36H,5-34H2,1-4H3/t35-,36-/m0/s1" 
9XX InChIKey         InChI                1.03  LWLNRPPCJIGPLI-ZPGRZCPFSA-N                                                                                                                                                   
9XX SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C@@H](C)CCCCCCCC"                                                                                                               
9XX SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCC[CH](C)CCCCCCCC"                                                                                                                  
9XX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C@@H](C)CCCCCCCC"                                                                                                               
9XX SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC(C)CCCCCCCC"                                                                                                                        
# 
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 
9XX "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate"       
9XX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S})-1-hexadecanoyloxypropan-2-yl] (10~{S})-10-methyloctadecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9XX "Create component" 2018-08-29 PDBJ 
9XX "Initial release"  2018-11-14 RCSB 
9XX "Modify synonyms"  2020-06-05 PDBE 
9XX "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      9XX 
_pdbx_chem_comp_synonyms.name         "(S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            9XX 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C37 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
