data_PG8
# 
_chem_comp.id                                    PG8 
_chem_comp.name                                  1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H42 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2004-08-02 
_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                        497.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PG8 
_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        1TB2 
_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 
PG8 O1  O1  O -1 1 N N N 12.830 28.410 8.446  -0.765  -3.235 1.145  O1  PG8 1  
PG8 O2  O2  O 0  1 N N N 11.782 30.087 9.463  1.249   -2.674 2.557  O2  PG8 2  
PG8 P1  P1  P 0  1 N N N 11.599 28.515 9.439  0.492   -2.343 1.251  P1  PG8 3  
PG8 O3  O3  O 0  1 N N N 11.877 27.824 10.854 1.453   -2.617 -0.011 O3  PG8 4  
PG8 C1  C1  C 0  1 N N N 13.209 27.504 11.224 1.712   -4.022 -0.036 C1  PG8 5  
PG8 C2  C2  C 0  1 N N R 13.323 27.166 12.716 2.625   -4.351 -1.219 C2  PG8 6  
PG8 C3  C3  C 0  1 N N N 14.053 25.834 12.920 3.003   -5.833 -1.174 C3  PG8 7  
PG8 O4  O4  O 0  1 N N N 13.565 25.217 14.096 3.947   -6.115 -2.209 O4  PG8 8  
PG8 O5  O5  O 0  1 N N N 13.855 27.978 13.255 1.940   -4.072 -2.441 O5  PG8 9  
PG8 O6  O6  O 0  1 N N N 10.198 28.032 8.841  0.052   -0.794 1.265  O6  PG8 10 
PG8 C4  C4  C 0  1 N N N 9.442  28.952 8.063  -0.887  -0.641 2.331  C4  PG8 11 
PG8 C5  C5  C 0  1 N N R 9.463  28.464 6.608  -1.349  0.816  2.399  C5  PG8 12 
PG8 C6  C6  C 0  1 N N N 8.563  27.269 6.251  -0.129  1.731  2.524  C6  PG8 13 
PG8 O7  O7  O 0  1 N N N 9.099  26.592 5.140  0.790   1.465  1.432  O7  PG8 14 
PG8 C7  C7  C 0  1 N N N 9.817  25.454 5.133  1.937   2.155  1.337  C7  PG8 15 
PG8 O8  O8  O 0  1 N N N 10.117 24.929 4.086  2.205   2.998  2.160  O8  PG8 16 
PG8 C8  C8  C 0  1 N N N 10.216 24.924 6.500  2.891   1.879  0.203  C8  PG8 17 
PG8 C9  C9  C 0  1 N N N 11.662 24.401 6.570  4.110   2.795  0.328  C9  PG8 18 
PG8 C10 C10 C 0  1 N N N 12.699 25.470 6.951  5.079   2.514  -0.823 C10 PG8 19 
PG8 C11 C11 C 0  1 N N N 14.100 25.193 6.377  6.298   3.430  -0.698 C11 PG8 20 
PG8 C12 C12 C 0  1 N N N 14.954 24.268 7.261  7.266   3.150  -1.849 C12 PG8 21 
PG8 C13 C13 C 0  1 N N N 16.167 23.701 6.510  8.486   4.065  -1.724 C13 PG8 22 
PG8 C14 C14 C 0  1 N N N 17.334 24.696 6.410  9.454   3.785  -2.875 C14 PG8 23 
PG8 O9  O9  O 0  1 N N N 9.416  29.515 5.662  -2.082  1.149  1.191  O9  PG8 24 
PG8 C15 C15 C 0  1 N N N 10.066 29.727 4.500  -3.410  0.965  1.140  C15 PG8 25 
PG8 O10 O10 O 0  1 N N N 9.854  30.730 3.857  -3.996  0.524  2.100  O10 PG8 26 
PG8 C16 C16 C 0  1 N N N 11.061 28.690 4.014  -4.171  1.311  -0.114 C16 PG8 27 
PG8 C17 C17 C 0  1 N N N 12.079 29.242 3.001  -5.657  1.009  0.092  C17 PG8 28 
PG8 C18 C18 C 0  1 N N N 12.950 30.385 3.548  -6.430  1.360  -1.182 C18 PG8 29 
PG8 C19 C19 C 0  1 N N N 14.032 29.910 4.537  -7.916  1.059  -0.976 C19 PG8 30 
PG8 C20 C20 C 0  1 N N N 15.203 30.895 4.690  -8.688  1.409  -2.249 C20 PG8 31 
PG8 C21 C21 C 0  1 N N N 16.179 30.830 3.504  -10.174 1.108  -2.044 C21 PG8 32 
PG8 C22 C22 C 0  1 N N N 17.504 30.124 3.839  -10.947 1.458  -3.317 C22 PG8 33 
PG8 H1  H1  H 0  1 N N N 13.553 26.663 10.587 2.200   -4.318 0.893  H1  PG8 34 
PG8 H2  H2  H 0  1 N N N 13.861 28.359 10.946 0.772   -4.563 -0.141 H2  PG8 35 
PG8 H3  H3  H 0  1 N N N 12.412 27.310 13.313 3.528   -3.744 -1.161 H3  PG8 36 
PG8 H4  H4  H 0  1 N N N 13.913 25.139 12.065 3.446   -6.066 -0.205 H4  PG8 37 
PG8 H5  H5  H 0  1 N N N 15.151 25.961 13.009 2.110   -6.441 -1.320 H5  PG8 38 
PG8 H6  H6  H 0  1 N N N 13.916 25.726 14.846 4.158   -7.057 -2.145 H6  PG8 39 
PG8 H7  H7  H 0  1 N N N 13.991 27.700 14.321 1.149   -4.628 -2.452 H7  PG8 40 
PG8 H8  H8  H 0  1 N N N 8.412  29.024 8.473  -0.415  -0.917 3.274  H8  PG8 41 
PG8 H9  H9  H 0  1 N N N 9.868  29.971 8.176  -1.748  -1.287 2.153  H9  PG8 42 
PG8 H10 H10 H 0  1 N N N 10.489 28.099 6.445  -1.996  0.952  3.266  H10 PG8 43 
PG8 H11 H11 H 0  1 N N N 7.524  27.579 6.010  0.371   1.543  3.474  H11 PG8 44 
PG8 H12 H12 H 0  1 N N N 8.462  26.550 7.090  -0.450  2.772  2.483  H12 PG8 45 
PG8 H13 H13 H 0  1 N N N 10.073 25.725 7.257  2.391   2.068  -0.747 H13 PG8 46 
PG8 H14 H14 H 0  1 N N N 9.512  24.119 6.799  3.212   0.839  0.244  H14 PG8 47 
PG8 H15 H15 H 0  1 N N N 11.938 23.954 5.593  4.611   2.606  1.278  H15 PG8 48 
PG8 H16 H16 H 0  1 N N N 11.714 23.563 7.296  3.789   3.836  0.287  H16 PG8 49 
PG8 H17 H17 H 0  1 N N N 12.346 26.466 6.608  4.578   2.703  -1.773 H17 PG8 50 
PG8 H18 H18 H 0  1 N N N 12.758 25.551 8.057  5.400   1.474  -0.782 H18 PG8 51 
PG8 H19 H19 H 0  1 N N N 14.634 26.153 6.223  6.798   3.241  0.252  H19 PG8 52 
PG8 H20 H20 H 0  1 N N N 14.005 24.751 5.363  5.977   4.471  -0.739 H20 PG8 53 
PG8 H21 H21 H 0  1 N N N 15.292 24.819 8.165  6.766   3.338  -2.799 H21 PG8 54 
PG8 H22 H22 H 0  1 N N N 14.329 23.436 7.650  7.588   2.109  -1.808 H22 PG8 55 
PG8 H23 H23 H 0  1 N N N 15.858 23.384 5.491  8.986   3.876  -0.774 H23 PG8 56 
PG8 H24 H24 H 0  1 N N N 16.513 22.771 7.008  8.165   5.106  -1.765 H24 PG8 57 
PG8 H25 H25 H 0  1 N N N 18.142 24.271 5.776  10.323  4.437  -2.786 H25 PG8 58 
PG8 H26 H26 H 0  1 N N N 17.744 24.906 7.420  9.775   2.744  -2.834 H26 PG8 59 
PG8 H27 H27 H 0  1 N N N 16.986 25.648 5.957  8.954   3.974  -3.825 H27 PG8 60 
PG8 H28 H28 H 0  1 N N N 11.596 28.260 4.886  -4.043  2.370  -0.337 H28 PG8 61 
PG8 H29 H29 H 0  1 N N N 10.511 27.837 3.565  -3.792  0.716  -0.945 H29 PG8 62 
PG8 H30 H30 H 0  1 N N N 11.542 29.590 2.094  -5.786  -0.050 0.314  H30 PG8 63 
PG8 H31 H31 H 0  1 N N N 12.733 28.417 2.649  -6.037  1.604  0.922  H31 PG8 64 
PG8 H32 H32 H 0  1 N N N 13.429 30.922 2.704  -6.301  2.419  -1.405 H32 PG8 65 
PG8 H33 H33 H 0  1 N N N 12.302 31.140 4.041  -6.050  0.765  -2.012 H33 PG8 66 
PG8 H34 H34 H 0  1 N N N 14.422 28.923 4.212  -8.044  0.000  -0.753 H34 PG8 67 
PG8 H35 H35 H 0  1 N N N 13.573 29.725 5.530  -8.295  1.654  -0.145 H35 PG8 68 
PG8 H36 H36 H 0  1 N N N 14.812 31.928 4.801  -8.560  2.468  -2.472 H36 PG8 69 
PG8 H37 H37 H 0  1 N N N 15.746 30.690 5.636  -8.308  0.814  -3.080 H37 PG8 70 
PG8 H38 H38 H 0  1 N N N 16.388 31.858 3.140  -10.303 0.049  -1.821 H38 PG8 71 
PG8 H39 H39 H 0  1 N N N 15.690 30.316 2.650  -10.554 1.703  -1.213 H39 PG8 72 
PG8 H40 H40 H 0  1 N N N 17.749 29.380 3.051  -10.567 0.864  -4.148 H40 PG8 73 
PG8 H41 H41 H 0  1 N N N 17.421 29.601 4.815  -12.005 1.244  -3.170 H41 PG8 74 
PG8 H42 H42 H 0  1 N N N 18.326 30.867 3.899  -10.818 2.518  -3.540 H42 PG8 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 
PG8 O1  P1  SING N N 1  
PG8 O2  P1  DOUB N N 2  
PG8 P1  O3  SING N N 3  
PG8 P1  O6  SING N N 4  
PG8 O3  C1  SING N N 5  
PG8 C1  C2  SING N N 6  
PG8 C1  H1  SING N N 7  
PG8 C1  H2  SING N N 8  
PG8 C2  C3  SING N N 9  
PG8 C2  O5  SING N N 10 
PG8 C2  H3  SING N N 11 
PG8 C3  O4  SING N N 12 
PG8 C3  H4  SING N N 13 
PG8 C3  H5  SING N N 14 
PG8 O4  H6  SING N N 15 
PG8 O5  H7  SING N N 16 
PG8 O6  C4  SING N N 17 
PG8 C4  C5  SING N N 18 
PG8 C4  H8  SING N N 19 
PG8 C4  H9  SING N N 20 
PG8 C5  C6  SING N N 21 
PG8 C5  O9  SING N N 22 
PG8 C5  H10 SING N N 23 
PG8 C6  O7  SING N N 24 
PG8 C6  H11 SING N N 25 
PG8 C6  H12 SING N N 26 
PG8 O7  C7  SING N N 27 
PG8 C7  O8  DOUB N N 28 
PG8 C7  C8  SING N N 29 
PG8 C8  C9  SING N N 30 
PG8 C8  H13 SING N N 31 
PG8 C8  H14 SING N N 32 
PG8 C9  C10 SING N N 33 
PG8 C9  H15 SING N N 34 
PG8 C9  H16 SING N N 35 
PG8 C10 C11 SING N N 36 
PG8 C10 H17 SING N N 37 
PG8 C10 H18 SING N N 38 
PG8 C11 C12 SING N N 39 
PG8 C11 H19 SING N N 40 
PG8 C11 H20 SING N N 41 
PG8 C12 C13 SING N N 42 
PG8 C12 H21 SING N N 43 
PG8 C12 H22 SING N N 44 
PG8 C13 C14 SING N N 45 
PG8 C13 H23 SING N N 46 
PG8 C13 H24 SING N N 47 
PG8 C14 H25 SING N N 48 
PG8 C14 H26 SING N N 49 
PG8 C14 H27 SING N N 50 
PG8 O9  C15 SING N N 51 
PG8 C15 O10 DOUB N N 52 
PG8 C15 C16 SING N N 53 
PG8 C16 C17 SING N N 54 
PG8 C16 H28 SING N N 55 
PG8 C16 H29 SING N N 56 
PG8 C17 C18 SING N N 57 
PG8 C17 H30 SING N N 58 
PG8 C17 H31 SING N N 59 
PG8 C18 C19 SING N N 60 
PG8 C18 H32 SING N N 61 
PG8 C18 H33 SING N N 62 
PG8 C19 C20 SING N N 63 
PG8 C19 H34 SING N N 64 
PG8 C19 H35 SING N N 65 
PG8 C20 C21 SING N N 66 
PG8 C20 H36 SING N N 67 
PG8 C20 H37 SING N N 68 
PG8 C21 C22 SING N N 69 
PG8 C21 H38 SING N N 70 
PG8 C21 H39 SING N N 71 
PG8 C22 H40 SING N N 72 
PG8 C22 H41 SING N N 73 
PG8 C22 H42 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 
PG8 SMILES           ACDLabs              10.04 O=C(OC(COP([O-])(=O)OCC(O)CO)COC(=O)CCCCCCC)CCCCCCC                                                                                                                                   
PG8 InChI            InChI                1.02b InChI=1/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/p-1/t19-,20-/m1/s1/fC22H42O10P/q-1 
PG8 InChIKey         InChI                1.02b BQEXNLVNNRZNEI-RTEKELEHDU                                                                                                                                                             
PG8 SMILES_CANONICAL CACTVS               3.341 CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](O)CO)OC(=O)CCCCCCC                                                                                                                         
PG8 SMILES           CACTVS               3.341 CCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO)OC(=O)CCCCCCC                                                                                                                           
PG8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H](CO)O)OC(=O)CCCCCCC                                                                                                                       
PG8 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCC                                                                                                                                   
# 
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 
PG8 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2,3-bis(octanoyloxy)propyl (2R)-2,3-dihydroxypropyl phosphate"    
PG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2,3-dihydroxypropyl] [(2R)-2,3-di(octanoyloxy)propyl] phosphate" 
# 
