data_L2C
# 
_chem_comp.id                                    L2C 
_chem_comp.name                                  "(2S)-3-HYDROXY-2-(NONANOYLOXY)PROPYL LAURATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H46 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-31 
_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                        414.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L2C 
_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        ? 
_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 
L2C O11  O11  O 0 1 N N N 163.613 139.012 -28.073 -1.554  -3.574 -8.488  O11  L2C 1  
L2C C11  C11  C 0 1 N N N 164.824 138.831 -28.048 -1.375  -2.385 -8.721  C11  L2C 2  
L2C C12  C12  C 0 1 N N N 165.715 139.619 -29.106 -2.311  -1.293 -8.267  C12  L2C 3  
L2C C13  C13  C 0 1 N N N 165.046 139.526 -30.500 -3.477  -1.828 -7.441  C13  L2C 4  
L2C C14  C14  C 0 1 N N N 165.781 140.209 -31.664 -4.417  -0.715 -6.964  C14  L2C 5  
L2C C15  C15  C 0 1 N N N 164.848 140.223 -32.895 -5.557  -1.281 -6.114  C15  L2C 6  
L2C C16  C16  C 0 1 N N N 165.524 140.510 -34.238 -6.523  -0.210 -5.599  C16  L2C 7  
L2C C17  C17  C 0 1 N N N 164.492 140.381 -35.356 -7.648  -0.772 -4.728  C17  L2C 8  
L2C C18  C18  C 0 1 N N N 165.082 140.480 -36.755 -8.621  0.328  -4.303  C18  L2C 9  
L2C C19  C19  C 0 1 N N N 164.021 140.158 -37.795 -9.763  -0.230 -3.469  C19  L2C 10 
L2C O21  O21  O 0 1 N N N 169.455 134.365 -28.995 2.438   -4.353 -6.415  O21  L2C 11 
L2C C21  C21  C 0 1 N N N 168.813 135.374 -29.280 2.414   -3.161 -6.691  C21  L2C 12 
L2C C22  C22  C 0 1 N N N 168.314 135.612 -30.728 2.985   -2.055 -5.832  C22  L2C 13 
L2C C23  C23  C 0 1 N N N 169.325 136.395 -31.487 3.569   -2.557 -4.512  C23  L2C 14 
L2C C24  C24  C 0 1 N N N 168.726 137.269 -32.598 4.151   -1.424 -3.661  C24  L2C 15 
L2C C25  C25  C 0 1 N N N 169.553 137.882 -33.581 4.752   -1.961 -2.360  C25  L2C 16 
L2C C26  C26  C 0 1 N N N 171.101 137.720 -33.620 5.365   -0.835 -1.524  C26  L2C 17 
L2C C27  C27  C 0 1 N N N 171.823 138.704 -32.683 5.994   -1.380 -0.240  C27  L2C 18 
L2C C28  C28  C 0 1 N N N 171.827 140.121 -33.220 6.542   -0.287 0.683   C28  L2C 19 
L2C C29  C29  C 0 1 N N N 173.049 140.326 -34.075 7.108   -0.761 2.026   C29  L2C 20 
L2C C30  C30  C 0 1 N N N 173.143 141.750 -34.569 7.583   0.383  2.925   C30  L2C 21 
L2C C31  C31  C 0 1 N N N 174.436 141.984 -35.337 8.229   -0.099 4.227   C31  L2C 22 
L2C C32  C32  C 0 1 N N N 175.642 142.139 -34.420 8.730   1.030  5.114   C32  L2C 23 
L2C C41  C41  C 0 1 N N N 167.082 136.556 -28.094 1.229   -3.536 -8.705  C41  L2C 24 
L2C O41  O41  O 0 1 N N N 168.516 136.387 -28.242 1.843   -2.610 -7.803  O41  L2C 25 
L2C C42  C42  C 0 1 N N S 166.708 137.316 -26.845 0.638   -2.787 -9.893  C42  L2C 26 
L2C O42  O42  O 0 1 N N N 165.344 137.945 -26.888 -0.326  -1.849 -9.410  O42  L2C 27 
L2C C43  C43  C 0 1 N N N 166.671 136.273 -25.718 1.708   -2.013 -10.652 C43  L2C 28 
L2C O43  O43  O 0 1 N N N 167.035 136.728 -24.423 1.104   -1.358 -11.763 O43  L2C 29 
L2C H121 1H12 H 0 0 N N N 166.719 139.173 -29.148 -2.681  -0.771 -9.158  H121 L2C 30 
L2C H122 2H12 H 0 0 N N N 165.801 140.674 -28.806 -1.735  -0.558 -7.693  H122 L2C 31 
L2C H131 1H13 H 0 0 N N N 164.057 140.001 -30.418 -4.043  -2.537 -8.057  H131 L2C 32 
L2C H132 2H13 H 0 0 N N N 165.033 138.455 -30.749 -3.102  -2.386 -6.574  H132 L2C 33 
L2C H141 1H14 H 0 0 N N N 166.701 139.654 -31.900 -4.832  -0.189 -7.833  H141 L2C 34 
L2C H142 2H14 H 0 0 N N N 166.051 141.238 -31.385 -3.848  0.016  -6.381  H142 L2C 35 
L2C H151 1H15 H 0 0 N N N 164.096 141.009 -32.730 -6.131  -1.997 -6.716  H151 L2C 36 
L2C H152 2H15 H 0 0 N N N 164.436 139.206 -32.974 -5.144  -1.842 -5.266  H152 L2C 37 
L2C H161 1H16 H 0 0 N N N 166.338 139.789 -34.403 -5.964  0.550  -5.039  H161 L2C 38 
L2C H162 2H16 H 0 0 N N N 165.939 141.529 -34.233 -6.962  0.298  -6.467  H162 L2C 39 
L2C H171 1H17 H 0 0 N N N 163.759 141.193 -35.238 -7.230  -1.245 -3.833  H171 L2C 40 
L2C H172 2H17 H 0 0 N N N 164.044 139.380 -35.266 -8.190  -1.547 -5.283  H172 L2C 41 
L2C H181 1H18 H 0 0 N N N 165.912 139.764 -36.850 -9.033  0.825  -5.189  H181 L2C 42 
L2C H182 2H18 H 0 0 N N N 165.448 141.504 -36.919 -8.090  1.091  -3.721  H182 L2C 43 
L2C H191 1H19 H 0 0 N N N 163.039 140.080 -37.306 -9.388  -0.703 -2.556  H191 L2C 44 
L2C H192 2H19 H 0 0 N N N 163.992 140.958 -38.549 -10.333 -0.975 -4.033  H192 L2C 45 
L2C H193 3H19 H 0 0 N N N 164.264 139.202 -38.283 -10.448 0.573  -3.178  H193 L2C 46 
L2C H221 1H22 H 0 0 N N N 167.366 136.170 -30.700 3.757   -1.523 -6.399  H221 L2C 47 
L2C H222 2H22 H 0 0 N N N 168.159 134.642 -31.223 2.167   -1.356 -5.620  H222 L2C 48 
L2C H231 1H23 H 0 0 N N N 170.026 135.686 -31.952 2.770   -3.051 -3.946  H231 L2C 49 
L2C H232 2H23 H 0 0 N N N 169.812 137.073 -30.771 4.340   -3.313 -4.702  H232 L2C 50 
L2C H241 1H24 H 0 0 N N N 168.212 138.095 -32.084 3.362   -0.699 -3.427  H241 L2C 51 
L2C H242 2H24 H 0 0 N N N 168.135 136.551 -33.185 4.923   -0.888 -4.224  H242 L2C 52 
L2C H251 1H25 H 0 0 N N N 169.381 138.962 -33.466 3.974   -2.470 -1.779  H251 L2C 53 
L2C H252 2H25 H 0 0 N N N 169.248 137.351 -34.495 5.523   -2.706 -2.592  H252 L2C 54 
L2C H261 1H26 H 0 0 N N N 171.351 136.695 -33.308 4.590   -0.102 -1.271  H261 L2C 55 
L2C H262 2H26 H 0 0 N N N 171.434 137.930 -34.647 6.122   -0.317 -2.123  H262 L2C 56 
L2C H271 1H27 H 0 0 N N N 171.308 138.701 -31.711 6.785   -2.096 -0.487  H271 L2C 57 
L2C H272 2H27 H 0 0 N N N 172.869 138.376 -32.594 5.236   -1.943 0.319   H272 L2C 58 
L2C H281 1H28 H 0 0 N N N 171.842 140.832 -32.381 7.332   0.259  0.151   H281 L2C 59 
L2C H282 2H28 H 0 0 N N N 170.923 140.289 -33.824 5.742   0.439  0.873   H282 L2C 60 
L2C H291 1H29 H 0 0 N N N 172.993 139.652 -34.943 6.363   -1.366 2.556   H291 L2C 61 
L2C H292 2H29 H 0 0 N N N 173.939 140.110 -33.466 7.948   -1.431 1.809   H292 L2C 62 
L2C H301 1H30 H 0 0 N N N 173.115 142.429 -33.704 6.731   1.016  3.194   H301 L2C 63 
L2C H302 2H30 H 0 0 N N N 172.297 141.941 -35.245 8.290   1.017  2.376   H302 L2C 64 
L2C H311 1H31 H 0 0 N N N 174.610 141.121 -35.997 9.056   -0.783 4.003   H311 L2C 65 
L2C H312 2H31 H 0 0 N N N 174.324 142.920 -35.904 7.485   -0.676 4.789   H312 L2C 66 
L2C H321 1H32 H 0 0 N N N 176.560 142.176 -35.024 9.567   1.563  4.652   H321 L2C 67 
L2C H322 2H32 H 0 0 N N N 175.546 143.070 -33.842 9.082   0.629  6.069   H322 L2C 68 
L2C H323 3H32 H 0 0 N N N 175.691 141.283 -33.731 7.933   1.751  5.322   H323 L2C 69 
L2C H411 1H41 H 0 0 N N N 166.707 137.114 -28.965 1.991   -4.257 -9.021  H411 L2C 70 
L2C H412 2H41 H 0 0 N N N 166.635 135.554 -28.020 0.452   -4.067 -8.146  H412 L2C 71 
L2C H42  H42  H 0 1 N N N 167.437 138.130 -26.714 0.105   -3.469 -10.566 H42  L2C 72 
L2C H431 1H43 H 0 0 N N N 165.638 135.900 -25.654 2.484   -2.683 -11.037 H431 L2C 73 
L2C H432 2H43 H 0 0 N N N 167.424 135.518 -25.989 2.167   -1.249 -10.017 H432 L2C 74 
L2C HO43 HO43 H 0 0 N N N 167.116 135.985 -23.837 0.839   -0.478 -11.455 HO43 L2C 75 
# 
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 
L2C O11 C11  DOUB N N 1  
L2C C11 C12  SING N N 2  
L2C C11 O42  SING N N 3  
L2C C12 C13  SING N N 4  
L2C C12 H121 SING N N 5  
L2C C12 H122 SING N N 6  
L2C C13 C14  SING N N 7  
L2C C13 H131 SING N N 8  
L2C C13 H132 SING N N 9  
L2C C14 C15  SING N N 10 
L2C C14 H141 SING N N 11 
L2C C14 H142 SING N N 12 
L2C C15 C16  SING N N 13 
L2C C15 H151 SING N N 14 
L2C C15 H152 SING N N 15 
L2C C16 C17  SING N N 16 
L2C C16 H161 SING N N 17 
L2C C16 H162 SING N N 18 
L2C C17 C18  SING N N 19 
L2C C17 H171 SING N N 20 
L2C C17 H172 SING N N 21 
L2C C18 C19  SING N N 22 
L2C C18 H181 SING N N 23 
L2C C18 H182 SING N N 24 
L2C C19 H191 SING N N 25 
L2C C19 H192 SING N N 26 
L2C C19 H193 SING N N 27 
L2C O21 C21  DOUB N N 28 
L2C C21 C22  SING N N 29 
L2C C21 O41  SING N N 30 
L2C C22 C23  SING N N 31 
L2C C22 H221 SING N N 32 
L2C C22 H222 SING N N 33 
L2C C23 C24  SING N N 34 
L2C C23 H231 SING N N 35 
L2C C23 H232 SING N N 36 
L2C C24 C25  SING N N 37 
L2C C24 H241 SING N N 38 
L2C C24 H242 SING N N 39 
L2C C25 C26  SING N N 40 
L2C C25 H251 SING N N 41 
L2C C25 H252 SING N N 42 
L2C C26 C27  SING N N 43 
L2C C26 H261 SING N N 44 
L2C C26 H262 SING N N 45 
L2C C27 C28  SING N N 46 
L2C C27 H271 SING N N 47 
L2C C27 H272 SING N N 48 
L2C C28 C29  SING N N 49 
L2C C28 H281 SING N N 50 
L2C C28 H282 SING N N 51 
L2C C29 C30  SING N N 52 
L2C C29 H291 SING N N 53 
L2C C29 H292 SING N N 54 
L2C C30 C31  SING N N 55 
L2C C30 H301 SING N N 56 
L2C C30 H302 SING N N 57 
L2C C31 C32  SING N N 58 
L2C C31 H311 SING N N 59 
L2C C31 H312 SING N N 60 
L2C C32 H321 SING N N 61 
L2C C32 H322 SING N N 62 
L2C C32 H323 SING N N 63 
L2C C41 O41  SING N N 64 
L2C C41 C42  SING N N 65 
L2C C41 H411 SING N N 66 
L2C C41 H412 SING N N 67 
L2C C42 O42  SING N N 68 
L2C C42 C43  SING N N 69 
L2C C42 H42  SING N N 70 
L2C C43 O43  SING N N 71 
L2C C43 H431 SING N N 72 
L2C C43 H432 SING N N 73 
L2C O43 HO43 SING N N 74 
# 
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 
L2C SMILES           ACDLabs              10.04 O=C(OC(COC(=O)CCCCCCCCCCC)CO)CCCCCCCC                                                                                           
L2C InChI            InChI                1.02b InChI=1/C24H46O5/c1-3-5-7-9-11-12-13-15-16-18-23(26)28-21-22(20-25)29-24(27)19-17-14-10-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m0/s1 
L2C InChIKey         InChI                1.02b MYFVXYUACRBWGD-QFIPXVFZBC                                                                                                       
L2C SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC                                                                                       
L2C SMILES           CACTVS               3.341 CCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCC                                                                                        
L2C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC                                                                                       
L2C SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=O)OCC(CO)OC(=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 
L2C "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-3-hydroxy-2-(nonanoyloxy)propyl dodecanoate"  
L2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-3-hydroxy-2-nonanoyloxy-propyl] dodecanoate" 
# 
