data_QEH
# 
_chem_comp.id                                    QEH 
_chem_comp.name                                  "(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H55 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-10-30 
_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                        524.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QEH 
_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        2RKN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
QEH O1   O1   O 0 1 N N N 9.157  12.220 17.535 -1.414  -1.721 -0.333 O1   QEH 1  
QEH C1   C1   C 0 1 N N N 8.618  11.788 16.533 -1.549  -0.536 -0.136 C1   QEH 2  
QEH O1A  O1A  O 0 1 N N N 7.355  11.408 16.596 -2.780  -0.007 -0.048 O1A  QEH 3  
QEH C1A  C1A  C 0 1 N N N 6.492  12.394 16.478 -3.901  -0.916 -0.199 C1A  QEH 4  
QEH C2A  C2A  C 0 1 N N R 5.356  12.289 17.429 -5.211  -0.136 -0.069 C2A  QEH 5  
QEH O2A  O2A  O 0 1 N N N 4.691  13.442 17.438 -5.325  0.787  -1.154 O2A  QEH 6  
QEH C3A  C3A  C 0 1 N N N 4.435  11.206 17.011 -6.391  -1.111 -0.103 C3A  QEH 7  
QEH O3A  O3A  O 0 1 N N N 3.826  10.591 18.039 -7.605  -0.397 0.134  O3A  QEH 8  
QEH P    P    P 0 1 N N R 2.443  10.030 17.671 -9.049  -1.109 0.169  P    QEH 9  
QEH O1B  O1B  O 0 1 N N N 2.629  8.596  17.145 -9.031  -2.212 1.156  O1B  QEH 10 
QEH O2B  O2B  O 0 1 N N N 1.562  10.136 18.937 -10.169 -0.032 0.589  O2B  QEH 11 
QEH O3B  O3B  O 0 1 N N N 1.796  10.873 16.565 -9.391  -1.699 -1.289 O3B  QEH 12 
QEH C2B  C2B  C 0 1 N N N 1.267  8.931  19.640 -11.538 -0.378 0.809  C2B  QEH 13 
QEH C2   C2   C 0 1 N N N 9.433  11.693 15.255 -0.337  0.345  0.016  C2   QEH 14 
QEH C3   C3   C 0 1 N N N 9.800  10.254 14.896 0.930   -0.502 -0.119 C3   QEH 15 
QEH C4   C4   C 0 1 N N N 11.312 10.039 14.886 2.161   0.393  0.035  C4   QEH 16 
QEH C5   C5   C 0 1 N N N 11.485 8.537  14.848 3.428   -0.454 -0.100 C5   QEH 17 
QEH C6   C6   C 0 1 N N N 12.851 8.069  14.414 4.659   0.441  0.055  C6   QEH 18 
QEH C7   C7   C 0 1 N N N 12.642 6.925  13.433 5.926   -0.407 -0.080 C7   QEH 19 
QEH C8   C8   C 0 1 N N N 13.827 6.774  12.510 7.157   0.488  0.074  C8   QEH 20 
QEH C9   C9   C 0 1 N N N 13.375 6.033  11.261 8.424   -0.359 -0.061 C9   QEH 21 
QEH C10  C10  C 0 1 N N N 14.478 5.898  10.259 9.655   0.536  0.094  C10  QEH 22 
QEH C11  C11  C 0 1 N N N 13.677 5.693  9.000  10.922  -0.311 -0.041 C11  QEH 23 
QEH C12  C12  C 0 1 N N N 14.425 4.904  7.957  12.153  0.584  0.113  C12  QEH 24 
QEH C13  C13  C 0 1 N N N 15.923 5.043  7.947  13.420  -0.264 -0.022 C13  QEH 25 
QEH C14  C14  C 0 1 N N N 16.366 4.429  6.642  14.651  0.631  0.133  C14  QEH 26 
QEH C15  C15  C 0 1 N N N 17.853 4.518  6.537  15.918  -0.216 -0.002 C15  QEH 27 
QEH C16  C16  C 0 1 N N N 18.156 4.666  5.068  17.149  0.679  0.152  C16  QEH 28 
QEH C17  C17  C 0 1 N N N 19.582 4.307  4.777  18.416  -0.168 0.017  C17  QEH 29 
QEH C18  C18  C 0 1 N N N 20.525 5.408  5.220  19.647  0.727  0.172  C18  QEH 30 
QEH C19  C19  C 0 1 N N N ?      ?      ?      -12.326 0.876  1.192  C19  QEH 31 
QEH C20  C20  C 0 1 N N N ?      ?      ?      -12.903 1.090  -1.126 C20  QEH 32 
QEH C21  C21  C 0 1 N N N ?      ?      ?      -13.237 2.937  0.368  C21  QEH 33 
QEH N1   N1   N 1 1 N N N ?      ?      ?      -12.370 1.795  0.047  N1   QEH 34 
QEH C22  C22  C 0 1 N N N ?      ?      ?      -11.014 2.277  -0.247 C22  QEH 35 
QEH H181 H181 H 0 0 N N N 20.753 5.288  6.289  19.638  1.493  -0.603 H181 QEH 36 
QEH H182 H182 H 0 0 N N N 21.456 5.349  4.637  19.630  1.202  1.153  H182 QEH 37 
QEH H183 H183 H 0 0 N N N 20.050 6.386  5.055  20.549  0.123  0.076  H183 QEH 38 
QEH H171 H171 H 0 0 N N N 19.834 3.383  5.317  18.424  -0.935 0.792  H171 QEH 39 
QEH H172 H172 H 0 0 N N N 19.693 4.168  3.692  18.432  -0.643 -0.964 H172 QEH 40 
QEH H161 H161 H 0 0 N N N 17.495 3.998  4.497  17.140  1.446  -0.623 H161 QEH 41 
QEH H162 H162 H 0 0 N N N 17.991 5.714  4.778  17.132  1.154  1.133  H162 QEH 42 
QEH H151 H151 H 0 0 N N N 18.231 5.384  7.101  15.926  -0.983 0.772  H151 QEH 43 
QEH H152 H152 H 0 0 N N N 18.340 3.627  6.960  15.934  -0.691 -0.983 H152 QEH 44 
QEH H141 H141 H 0 0 N N N 16.057 3.374  6.608  14.642  1.398  -0.642 H141 QEH 45 
QEH H142 H142 H 0 0 N N N 15.903 4.970  5.803  14.634  1.106  1.114  H142 QEH 46 
QEH H131 H131 H 0 0 N N N 16.220 6.100  8.005  13.428  -1.030 0.753  H131 QEH 47 
QEH H132 H132 H 0 0 N N N 16.387 4.547  8.812  13.436  -0.738 -1.003 H132 QEH 48 
QEH H121 H121 H 0 0 N N N 14.200 3.842  8.132  12.144  1.350  -0.661 H121 QEH 49 
QEH H122 H122 H 0 0 N N N 14.088 5.305  6.990  12.136  1.058  1.094  H122 QEH 50 
QEH H111 H111 H 0 0 N N N 12.759 5.145  9.258  10.930  -1.078 0.734  H111 QEH 51 
QEH H112 H112 H 0 0 N N N 13.460 6.685  8.577  10.938  -0.786 -1.022 H112 QEH 52 
QEH H101 H101 H 0 0 N N N 15.119 6.791  10.212 9.646   1.303  -0.681 H101 QEH 53 
QEH H102 H102 H 0 0 N N N 15.198 5.095  10.478 9.638   1.011  1.075  H102 QEH 54 
QEH H91  H91  H 0 1 N N N 13.039 5.027  11.552 8.432   -1.126 0.714  H91  QEH 55 
QEH H92  H92  H 0 1 N N N 12.562 6.611  10.797 8.441   -0.834 -1.042 H92  QEH 56 
QEH H81  H81  H 0 1 N N N 14.214 7.766  12.235 7.148   1.255  -0.701 H81  QEH 57 
QEH H82  H82  H 0 1 N N N 14.626 6.210  13.013 7.140   0.963  1.055  H82  QEH 58 
QEH H71  H71  H 0 1 N N N 12.509 5.991  13.998 5.934   -1.173 0.695  H71  QEH 59 
QEH H72  H72  H 0 1 N N N 11.752 7.144  12.825 5.943   -0.881 -1.061 H72  QEH 60 
QEH H61  H61  H 0 1 N N N 13.399 8.891  13.930 4.650   1.207  -0.720 H61  QEH 61 
QEH H62  H62  H 0 1 N N N 13.443 7.737  15.280 4.642   0.915  1.036  H62  QEH 62 
QEH H51  H51  H 0 1 N N N 11.306 8.153  15.863 3.437   -1.221 0.675  H51  QEH 63 
QEH H52  H52  H 0 1 N N N 10.772 8.159  14.100 3.445   -0.929 -1.081 H52  QEH 64 
QEH H41  H41  H 0 1 N N N 11.774 10.513 14.007 2.152   1.160  -0.739 H41  QEH 65 
QEH H42  H42  H 0 1 N N N 11.801 10.490 15.762 2.144   0.868  1.016  H42  QEH 66 
QEH H31  H31  H 0 1 N N N 9.353  9.580  15.641 0.938   -1.269 0.656  H31  QEH 67 
QEH H32  H32  H 0 1 N N N 9.417  10.044 13.886 0.947   -0.977 -1.100 H32  QEH 68 
QEH H21  H21  H 0 1 N N N 8.839  12.116 14.432 -0.345  1.112  -0.759 H21  QEH 69 
QEH H22  H22  H 0 1 N N N 10.370 12.247 15.414 -0.354  0.820  0.997  H22  QEH 70 
QEH H1A1 H1A1 H 0 0 N N N 7.019  13.340 16.673 -3.856  -1.390 -1.179 H1A1 QEH 71 
QEH H1A2 H1A2 H 0 0 N N N 6.077  12.350 15.460 -3.856  -1.681 0.576  H1A2 QEH 72 
QEH H2A  H2A  H 0 1 N N N 5.746  12.063 18.432 -5.218  0.409  0.874  H2A  QEH 73 
QEH H1   H1   H 0 1 N N N 4.533  13.710 18.336 -5.326  0.370  -2.027 H1   QEH 74 
QEH H3A1 H3A1 H 0 0 N N N 3.659  11.646 16.368 -6.437  -1.592 -1.080 H3A1 QEH 75 
QEH H3A2 H3A2 H 0 0 N N N 5.039  10.448 16.491 -6.258  -1.869 0.669  H3A2 QEH 76 
QEH H3B  H3B  H 0 1 N N N 1.662  11.760 16.879 -9.420  -1.030 -1.987 H3B  QEH 77 
QEH H2B1 H2B1 H 0 0 N N N 2.011  8.540  20.350 -11.956 -0.806 -0.102 H2B1 QEH 78 
QEH H2B2 H2B2 H 0 0 N N N 0.458  8.856  20.382 -11.602 -1.108 1.617  H2B2 QEH 79 
QEH H191 H191 H 0 0 N N N ?      ?      ?      -13.341 0.596  1.472  H191 QEH 80 
QEH H192 H192 H 0 0 N N N ?      ?      ?      -11.839 1.368  2.034  H192 QEH 81 
QEH H201 H201 H 0 0 N N N ?      ?      ?      -13.910 0.732  -0.909 H201 QEH 82 
QEH H202 H202 H 0 0 N N N ?      ?      ?      -12.936 1.772  -1.976 H202 QEH 83 
QEH H203 H203 H 0 0 N N N ?      ?      ?      -12.260 0.243  -1.365 H203 QEH 84 
QEH H211 H211 H 0 0 N N N ?      ?      ?      -12.841 3.460  1.238  H211 QEH 85 
QEH H212 H212 H 0 0 N N N ?      ?      ?      -13.269 3.619  -0.482 H212 QEH 86 
QEH H213 H213 H 0 0 N N N ?      ?      ?      -14.243 2.579  0.586  H213 QEH 87 
QEH H221 H221 H 0 0 N N N ?      ?      ?      -10.424 1.466  -0.672 H221 QEH 88 
QEH H222 H222 H 0 0 N N N ?      ?      ?      -11.067 3.100  -0.959 H222 QEH 89 
QEH H223 H223 H 0 0 N N N ?      ?      ?      -10.544 2.624  0.674  H223 QEH 90 
# 
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 
QEH O1  C1   DOUB N N 1  
QEH C1  C2   SING N N 2  
QEH C1  O1A  SING N N 3  
QEH O1A C1A  SING N N 4  
QEH C1A C2A  SING N N 5  
QEH C1A H1A1 SING N N 6  
QEH C1A H1A2 SING N N 7  
QEH C2A O2A  SING N N 8  
QEH C2A C3A  SING N N 9  
QEH C2A H2A  SING N N 10 
QEH O2A H1   SING N N 11 
QEH C3A O3A  SING N N 12 
QEH C3A H3A1 SING N N 13 
QEH C3A H3A2 SING N N 14 
QEH O3A P    SING N N 15 
QEH P   O1B  DOUB N N 16 
QEH P   O3B  SING N N 17 
QEH P   O2B  SING N N 18 
QEH O2B C2B  SING N N 19 
QEH O3B H3B  SING N N 20 
QEH C2B C19  SING N N 21 
QEH C2B H2B1 SING N N 22 
QEH C2B H2B2 SING N N 23 
QEH C2  C3   SING N N 24 
QEH C2  H21  SING N N 25 
QEH C2  H22  SING N N 26 
QEH C3  C4   SING N N 27 
QEH C3  H31  SING N N 28 
QEH C3  H32  SING N N 29 
QEH C4  C5   SING N N 30 
QEH C4  H41  SING N N 31 
QEH C4  H42  SING N N 32 
QEH C5  C6   SING N N 33 
QEH C5  H51  SING N N 34 
QEH C5  H52  SING N N 35 
QEH C6  C7   SING N N 36 
QEH C6  H61  SING N N 37 
QEH C6  H62  SING N N 38 
QEH C7  C8   SING N N 39 
QEH C7  H71  SING N N 40 
QEH C7  H72  SING N N 41 
QEH C8  C9   SING N N 42 
QEH C8  H81  SING N N 43 
QEH C8  H82  SING N N 44 
QEH C9  C10  SING N N 45 
QEH C9  H91  SING N N 46 
QEH C9  H92  SING N N 47 
QEH C10 C11  SING N N 48 
QEH C10 H101 SING N N 49 
QEH C10 H102 SING N N 50 
QEH C11 C12  SING N N 51 
QEH C11 H111 SING N N 52 
QEH C11 H112 SING N N 53 
QEH C12 C13  SING N N 54 
QEH C12 H121 SING N N 55 
QEH C12 H122 SING N N 56 
QEH C13 C14  SING N N 57 
QEH C13 H131 SING N N 58 
QEH C13 H132 SING N N 59 
QEH C14 C15  SING N N 60 
QEH C14 H141 SING N N 61 
QEH C14 H142 SING N N 62 
QEH C15 C16  SING N N 63 
QEH C15 H151 SING N N 64 
QEH C15 H152 SING N N 65 
QEH C16 C17  SING N N 66 
QEH C16 H161 SING N N 67 
QEH C16 H162 SING N N 68 
QEH C17 C18  SING N N 69 
QEH C17 H171 SING N N 70 
QEH C17 H172 SING N N 71 
QEH C18 H181 SING N N 72 
QEH C18 H182 SING N N 73 
QEH C18 H183 SING N N 74 
QEH C19 N1   SING N N 75 
QEH C19 H191 SING N N 76 
QEH C19 H192 SING N N 77 
QEH C20 N1   SING N N 78 
QEH C20 H201 SING N N 79 
QEH C20 H202 SING N N 80 
QEH C20 H203 SING N N 81 
QEH C21 N1   SING N N 82 
QEH C21 H211 SING N N 83 
QEH C21 H212 SING N N 84 
QEH C21 H213 SING N N 85 
QEH N1  C22  SING N N 86 
QEH C22 H221 SING N N 87 
QEH C22 H222 SING N N 88 
QEH C22 H223 SING N N 89 
# 
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 
QEH SMILES           ACDLabs              10.04 O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCC                                                                                                                         
QEH InChI            InChI                1.02b InChI=1/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1/t25-/m1/s1/fC26H55NO7P/h30H/q+1 
QEH InChIKey         InChI                1.02b IHNKQIMGVNPMTC-LLOMDWCMDD                                                                                                                                                    
QEH SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C                                                                                                                
QEH SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C                                                                                                                    
QEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O                                                                                                                  
QEH SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O                                                                                                                         
# 
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 
QEH "SYSTEMATIC NAME" ACDLabs              10.04 "(4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" 
QEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxy-propoxy]phosphoryl]oxyethyl-trimethyl-azanium        
# 
