data_1EM
# 
_chem_comp.id                                    1EM 
_chem_comp.name                                  "(1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H50 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        442.672 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1EM 
_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        2IH1 
_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 
1EM O11  O11  O 0 1 N N N 86.467  62.436 -21.144 6.050  8.263  -4.764  O11  1EM 1  
1EM C11  C11  C 0 1 N N N 87.480  62.189 -21.834 6.198  8.117  -5.970  C11  1EM 2  
1EM C12  C12  C 0 1 N N N 87.858  63.088 -22.967 7.110  7.083  -6.583  C12  1EM 3  
1EM C13  C13  C 0 1 N N N 87.033  62.789 -24.190 8.281  6.724  -5.673  C13  1EM 4  
1EM C14  C14  C 0 1 N N N 87.669  63.382 -25.426 9.196  5.660  -6.289  C14  1EM 5  
1EM C15  C15  C 0 1 N N N 86.896  62.985 -26.662 10.342 5.301  -5.340  C15  1EM 6  
1EM C16  C16  C 0 1 N N N 87.556  63.521 -27.908 11.284 4.230  -5.899  C16  1EM 7  
1EM C17  C17  C 0 1 N N N 86.803  63.091 -29.148 12.415 3.852  -4.941  C17  1EM 8  
1EM C18  C18  C 0 1 N N N 87.508  63.581 -30.395 13.364 2.836  -5.577  C18  1EM 9  
1EM C19  C19  C 0 1 N N N 86.803  63.104 -31.649 14.512 2.485  -4.644  C19  1EM 10 
1EM O21  O21  O 0 1 N N N 92.103  58.306 -20.895 5.542  12.793 -6.903  O21  1EM 11 
1EM C21  C21  C 0 1 N N N 91.140  58.958 -21.342 5.904  12.063 -7.816  C21  1EM 12 
1EM C22  C22  C 0 1 N N N 90.686  58.783 -22.798 7.287  12.058 -8.427  C22  1EM 13 
1EM C23  C23  C 0 1 N N N 91.716  59.286 -23.792 8.391  12.454 -7.445  C23  1EM 14 
1EM C24  C24  C 0 1 N N N 91.093  60.266 -24.794 8.585  11.472 -6.282  C24  1EM 15 
1EM C25  C25  C 0 1 N N N 91.847  60.983 -25.767 9.667  11.888 -5.286  C25  1EM 16 
1EM C26  C26  C 0 1 N N N 93.381  60.873 -25.915 9.782  10.879 -4.140  C26  1EM 17 
1EM C27  C27  C 0 1 N N N 94.134  61.961 -25.127 10.888 11.276 -3.160  C27  1EM 18 
1EM C28  C28  C 0 1 N N N 94.107  63.327 -25.813 11.026 10.250 -2.032  C28  1EM 19 
1EM C29  C29  C 0 1 N N N 95.217  63.468 -26.844 12.110 10.666 -1.035  C29  1EM 20 
1EM C30  C30  C 0 1 N N N 95.268  64.887 -27.412 12.269 9.689  0.134   C30  1EM 21 
1EM C31  C31  C 0 1 N N N 96.606  65.190 -28.080 13.402 10.065 1.091   C31  1EM 22 
1EM C32  C32  C 0 1 N N N 97.728  65.330 -27.057 13.563 9.019  2.197   C32  1EM 23 
1EM C33  C33  C 0 1 N N N 99.088  65.405 -27.721 14.673 9.408  3.173   C33  1EM 24 
1EM C34  C34  C 0 1 N N N 100.196 65.411 -26.682 14.813 8.389  4.292   C34  1EM 25 
1EM C41  C41  C 0 1 N N N 88.077  60.453 -20.356 4.683  9.854  -6.495  C41  1EM 26 
1EM O41  O41  O 0 1 N N N 88.265  60.999 -21.625 5.577  8.842  -6.948  O41  1EM 27 
1EM C42  C42  C 0 1 N N S 89.142  59.426 -20.038 4.069  10.575 -7.690  C42  1EM 28 
1EM O42  O42  O 0 1 N N N 90.453  59.894 -20.494 5.123  11.152 -8.468  O42  1EM 29 
1EM C43  C43  C 0 1 N N N 89.159  59.152 -18.524 3.297  9.614  -8.584  C43  1EM 30 
1EM O43  O43  O 0 1 N N N 87.828  58.867 -17.999 2.725  10.345 -9.664  O43  1EM 31 
1EM H121 1H12 H 0 0 N N N 88.921  62.935 -23.206 7.474  7.476  -7.539  H121 1EM 32 
1EM H122 2H12 H 0 0 N N N 87.675  64.130 -22.665 6.516  6.192  -6.819  H122 1EM 33 
1EM H131 1H13 H 0 0 N N N 86.030  63.222 -24.060 8.864  7.633  -5.484  H131 1EM 34 
1EM H132 2H13 H 0 0 N N N 86.970  61.698 -24.315 7.913  6.372  -4.702  H132 1EM 35 
1EM H141 1H14 H 0 0 N N N 88.701  63.012 -25.513 9.606  6.032  -7.235  H141 1EM 36 
1EM H142 2H14 H 0 0 N N N 87.662  64.479 -25.339 8.610  4.764  -6.517  H142 1EM 37 
1EM H151 1H15 H 0 0 N N N 85.877  63.394 -26.593 10.934 6.202  -5.136  H151 1EM 38 
1EM H152 2H15 H 0 0 N N N 86.871  61.887 -26.723 9.936  4.966  -4.378  H152 1EM 39 
1EM H161 1H16 H 0 0 N N N 88.584  63.135 -27.962 10.707 3.335  -6.163  H161 1EM 40 
1EM H162 2H16 H 0 0 N N N 87.556  64.620 -27.860 11.718 4.612  -6.832  H162 1EM 41 
1EM H171 1H17 H 0 0 N N N 85.788  63.515 -29.118 12.001 3.427  -4.020  H171 1EM 42 
1EM H172 2H17 H 0 0 N N N 86.758  61.992 -29.174 12.976 4.752  -4.660  H172 1EM 43 
1EM H181 1H18 H 0 0 N N N 88.538  63.194 -30.397 13.771 3.240  -6.511  H181 1EM 44 
1EM H182 2H18 H 0 0 N N N 87.502  64.681 -30.389 12.814 1.922  -5.831  H182 1EM 45 
1EM H191 1H19 H 0 0 N N N 85.728  62.988 -31.445 14.140 2.046  -3.713  H191 1EM 46 
1EM H192 2H19 H 0 0 N N N 86.946  63.841 -32.453 15.100 3.374  -4.394  H192 1EM 47 
1EM H193 3H19 H 0 0 N N N 87.223  62.136 -31.960 15.179 1.759  -5.120  H193 1EM 48 
1EM H221 1H22 H 0 0 N N N 89.755  59.351 -22.943 7.263  12.780 -9.252  H221 1EM 49 
1EM H222 2H22 H 0 0 N N N 90.542  57.707 -22.978 7.501  11.069 -8.848  H222 1EM 50 
1EM H231 1H23 H 0 0 N N N 92.127  58.427 -24.343 8.229  13.465 -7.053  H231 1EM 51 
1EM H232 2H23 H 0 0 N N N 92.507  59.812 -23.237 9.337  12.486 -8.001  H232 1EM 52 
1EM H241 1H24 H 0 0 N N N 90.615  61.041 -24.176 8.846  10.495 -6.707  H241 1EM 53 
1EM H242 2H24 H 0 0 N N N 90.498  59.591 -25.426 7.632  11.338 -5.755  H242 1EM 54 
1EM H251 1H25 H 0 0 N N N 91.658  62.044 -25.548 10.632 11.967 -5.801  H251 1EM 55 
1EM H252 2H25 H 0 0 N N N 91.500  60.519 -26.702 9.433  12.873 -4.868  H252 1EM 56 
1EM H261 1H26 H 0 0 N N N 93.697  59.889 -25.537 8.825  10.816 -3.609  H261 1EM 57 
1EM H262 2H26 H 0 0 N N N 93.624  61.004 -26.980 9.993  9.883  -4.547  H262 1EM 58 
1EM H271 1H27 H 0 0 N N N 93.660  62.062 -24.139 10.665 12.262 -2.734  H271 1EM 59 
1EM H272 2H27 H 0 0 N N N 95.186  61.648 -25.057 11.840 11.362 -3.696  H272 1EM 60 
1EM H281 1H28 H 0 0 N N N 94.236  64.107 -25.048 11.272 9.269  -2.456  H281 1EM 61 
1EM H282 2H28 H 0 0 N N N 93.143  63.429 -26.333 10.062 10.151 -1.520  H282 1EM 62 
1EM H291 1H29 H 0 0 N N N 95.031  62.762 -27.666 11.893 11.669 -0.649  H291 1EM 63 
1EM H292 2H29 H 0 0 N N N 96.178  63.254 -26.354 13.072 10.730 -1.559  H292 1EM 64 
1EM H301 1H30 H 0 0 N N N 95.117  65.600 -26.588 11.324 9.620  0.687   H301 1EM 65 
1EM H302 2H30 H 0 0 N N N 94.479  64.977 -28.174 12.466 8.692  -0.279  H302 1EM 66 
1EM H311 1H31 H 0 0 N N N 96.853  64.366 -28.765 14.341 10.156 0.533   H311 1EM 67 
1EM H312 2H31 H 0 0 N N N 96.513  66.143 -28.621 13.200 11.040 1.549   H312 1EM 68 
1EM H321 1H32 H 0 0 N N N 97.566  66.252 -26.480 13.793 8.044  1.750   H321 1EM 69 
1EM H322 2H32 H 0 0 N N N 97.712  64.443 -26.406 12.616 8.911  2.740   H322 1EM 70 
1EM H331 1H33 H 0 0 N N N 99.216  64.531 -28.377 15.627 9.490  2.640   H331 1EM 71 
1EM H332 2H33 H 0 0 N N N 99.146  66.336 -28.304 14.458 10.392 3.608   H332 1EM 72 
1EM H341 1H34 H 0 0 N N N 101.173 65.412 -27.187 15.612 8.686  4.978   H341 1EM 73 
1EM H342 2H34 H 0 0 N N N 100.106 66.311 -26.055 13.885 8.306  4.867   H342 1EM 74 
1EM H343 3H34 H 0 0 N N N 100.111 64.514 -26.051 15.059 7.399  3.893   H343 1EM 75 
1EM H411 1H41 H 0 0 N N N 88.127  61.260 -19.610 3.917  9.376  -5.876  H411 1EM 76 
1EM H412 2H41 H 0 0 N N N 87.096  59.957 -20.332 5.261  10.544 -5.872  H412 1EM 77 
1EM H42  H42  H 0 1 N N N 88.911  58.489 -20.566 3.427  11.401 -7.366  H42  1EM 78 
1EM H431 1H43 H 0 0 N N N 89.804  58.282 -18.333 2.481  9.130  -8.036  H431 1EM 79 
1EM H432 2H43 H 0 0 N N N 89.535  60.055 -18.021 3.958  8.849  -9.005  H432 1EM 80 
1EM HO43 HO43 H 0 0 N N N 87.867  58.805 -17.052 3.460  10.613 -10.237 HO43 1EM 81 
# 
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 
1EM O11 C11  DOUB N N 1  
1EM C11 C12  SING N N 2  
1EM C11 O41  SING N N 3  
1EM C12 C13  SING N N 4  
1EM C12 H121 SING N N 5  
1EM C12 H122 SING N N 6  
1EM C13 C14  SING N N 7  
1EM C13 H131 SING N N 8  
1EM C13 H132 SING N N 9  
1EM C14 C15  SING N N 10 
1EM C14 H141 SING N N 11 
1EM C14 H142 SING N N 12 
1EM C15 C16  SING N N 13 
1EM C15 H151 SING N N 14 
1EM C15 H152 SING N N 15 
1EM C16 C17  SING N N 16 
1EM C16 H161 SING N N 17 
1EM C16 H162 SING N N 18 
1EM C17 C18  SING N N 19 
1EM C17 H171 SING N N 20 
1EM C17 H172 SING N N 21 
1EM C18 C19  SING N N 22 
1EM C18 H181 SING N N 23 
1EM C18 H182 SING N N 24 
1EM C19 H191 SING N N 25 
1EM C19 H192 SING N N 26 
1EM C19 H193 SING N N 27 
1EM O21 C21  DOUB N N 28 
1EM C21 C22  SING N N 29 
1EM C21 O42  SING N N 30 
1EM C22 C23  SING N N 31 
1EM C22 H221 SING N N 32 
1EM C22 H222 SING N N 33 
1EM C23 C24  SING N N 34 
1EM C23 H231 SING N N 35 
1EM C23 H232 SING N N 36 
1EM C24 C25  SING N N 37 
1EM C24 H241 SING N N 38 
1EM C24 H242 SING N N 39 
1EM C25 C26  SING N N 40 
1EM C25 H251 SING N N 41 
1EM C25 H252 SING N N 42 
1EM C26 C27  SING N N 43 
1EM C26 H261 SING N N 44 
1EM C26 H262 SING N N 45 
1EM C27 C28  SING N N 46 
1EM C27 H271 SING N N 47 
1EM C27 H272 SING N N 48 
1EM C28 C29  SING N N 49 
1EM C28 H281 SING N N 50 
1EM C28 H282 SING N N 51 
1EM C29 C30  SING N N 52 
1EM C29 H291 SING N N 53 
1EM C29 H292 SING N N 54 
1EM C30 C31  SING N N 55 
1EM C30 H301 SING N N 56 
1EM C30 H302 SING N N 57 
1EM C31 C32  SING N N 58 
1EM C31 H311 SING N N 59 
1EM C31 H312 SING N N 60 
1EM C32 C33  SING N N 61 
1EM C32 H321 SING N N 62 
1EM C32 H322 SING N N 63 
1EM C33 C34  SING N N 64 
1EM C33 H331 SING N N 65 
1EM C33 H332 SING N N 66 
1EM C34 H341 SING N N 67 
1EM C34 H342 SING N N 68 
1EM C34 H343 SING N N 69 
1EM C41 O41  SING N N 70 
1EM C41 C42  SING N N 71 
1EM C41 H411 SING N N 72 
1EM C41 H412 SING N N 73 
1EM C42 O42  SING N N 74 
1EM C42 C43  SING N N 75 
1EM C42 H42  SING N N 76 
1EM C43 O43  SING N N 77 
1EM C43 H431 SING N N 78 
1EM C43 H432 SING N N 79 
1EM O43 HO43 SING N N 80 
# 
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 
1EM SMILES           ACDLabs              10.04 O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCCCCCC                                                                                               
1EM InChI            InChI                1.02b InChI=1/C26H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1 
1EM InChIKey         InChI                1.02b IHUWMVGHYXVIRN-DEOSSOPVBM                                                                                                             
1EM SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC                                                                                          
1EM SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC                                                                                            
1EM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC                                                                                          
1EM SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)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 
1EM "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl tetradecanoate" 
1EM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-1-hydroxy-3-nonanoyloxy-propan-2-yl] tetradecanoate"  
# 
