data_6PH
# 
_chem_comp.id                                    6PH 
_chem_comp.name                                  "(1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H61 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PHOSPHATIDIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-30 
_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                        592.785 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6PH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3CX5 
_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 
6PH P    P    P 0 1 N N N -2.748 6.310  40.075 -1.808  -3.778 2.042  P    6PH 1   
6PH O11  O11  O 0 1 N N N -2.119 4.933  40.361 -1.322  -3.169 0.633  O11  6PH 2   
6PH O12  O12  O 0 1 N N N -3.978 6.308  39.150 -0.628  -4.202 2.829  O12  6PH 3   
6PH O13  O13  O 0 1 N N N -3.183 7.122  41.349 -2.623  -2.656 2.859  O13  6PH 4   
6PH O14  O14  O 0 1 N N N -1.605 6.965  39.331 -2.761  -5.048 1.777  O14  6PH 5   
6PH C1   C1   C 0 1 N N N -1.081 4.496  41.305 -0.484  -3.885 -0.277 C1   6PH 6   
6PH C2   C2   C 0 1 N N R -0.707 2.964  41.238 -0.215  -3.021 -1.511 C2   6PH 7   
6PH C3   C3   C 0 1 N N N -1.962 2.343  40.515 -1.546  -2.580 -2.124 C3   6PH 8   
6PH O31  O31  O 0 1 N N N -1.752 0.949  40.392 -2.347  -1.913 -1.114 O31  6PH 9   
6PH O32  O32  O 0 1 N N N -3.771 0.689  39.361 -3.927  -1.619 -2.631 O32  6PH 10  
6PH C31  C31  C 0 1 N N N -2.761 0.247  39.784 -3.553  -1.462 -1.493 C31  6PH 11  
6PH C32  C32  C 0 1 N N N -2.469 -1.270 39.680 -4.442  -0.760 -0.498 C32  6PH 12  
6PH C33  C33  C 0 1 N N N -1.922 -1.750 38.322 -5.748  -0.350 -1.182 C33  6PH 13  
6PH C34  C34  C 0 1 N N N -1.582 -3.251 38.338 -6.650  0.363  -0.172 C34  6PH 14  
6PH C35  C35  C 0 1 N N N -0.073 -3.519 38.464 -7.956  0.772  -0.855 C35  6PH 15  
6PH C36  C36  C 0 1 N N N 0.250  -4.873 37.844 -8.858  1.485  0.154  C36  6PH 16  
6PH C37  C37  C 0 1 N N N 1.352  -5.616 38.607 -10.164 1.894  -0.529 C37  6PH 17  
6PH C38  C38  C 0 1 N N N 2.363  -6.046 37.574 -11.066 2.607  0.481  C38  6PH 18  
6PH C39  C39  C 0 1 N N N 2.648  -7.542 37.589 -12.373 3.017  -0.203 C39  6PH 19  
6PH C3A  C3A  C 0 1 N N N 4.101  -7.707 38.051 -13.274 3.730  0.807  C3A  6PH 20  
6PH C3B  C3B  C 0 1 N N N 5.101  -7.847 36.886 -14.581 4.139  0.124  C3B  6PH 21  
6PH C3C  C3C  C 0 1 N N N 6.555  -7.796 37.393 -15.483 4.852  1.133  C3C  6PH 22  
6PH C3D  C3D  C 0 1 N N N 6.996  -9.184 37.894 -16.789 5.262  0.450  C3D  6PH 23  
6PH O21  O21  O 0 1 N N N 0.412  2.713  40.340 0.551   -1.850 -1.124 O21  6PH 24  
6PH O22  O22  O 0 1 N N N 1.953  1.667  41.653 2.402   -2.996 -1.503 O22  6PH 25  
6PH C21  C21  C 0 1 N N N 1.363  1.763  40.640 1.888   -1.957 -1.160 C21  6PH 26  
6PH C22  C22  C 0 1 N N N 1.607  0.805  39.507 2.749   -0.783 -0.771 C22  6PH 27  
6PH C23  C23  C 0 1 N N N 2.665  -0.231 39.872 4.225   -1.168 -0.899 C23  6PH 28  
6PH C24  C24  C 0 1 N N N 3.157  -1.007 38.666 5.099   0.024  -0.505 C24  6PH 29  
6PH C25  C25  C 0 1 N N N 4.496  -1.679 39.010 6.574   -0.361 -0.632 C25  6PH 30  
6PH C26  C26  C 0 1 N N N 4.897  -2.574 37.799 7.448   0.831  -0.238 C26  6PH 31  
6PH C27  C27  C 0 1 N N N 6.419  -2.820 37.786 8.924   0.446  -0.366 C27  6PH 32  
6PH C28  C28  C 0 1 N N N 6.910  -3.004 36.335 9.798   1.638  0.028  C28  6PH 33  
6PH C29  C29  C 0 1 N N N 8.444  -2.786 36.151 11.273  1.253  -0.100 C29  6PH 34  
6PH C2A  C2A  C 0 1 N N N 9.086  -3.718 35.212 12.147  2.445  0.295  C2A  6PH 35  
6PH C2B  C2B  C 0 1 N N N 10.419 -4.319 35.539 13.623  2.060  0.167  C2B  6PH 36  
6PH C2C  C2C  C 0 1 N N N 10.430 -5.610 36.236 14.497  3.253  0.561  C2C  6PH 37  
6PH C2D  C2D  C 0 1 N N N 11.680 -6.309 36.570 15.972  2.868  0.433  C2D  6PH 38  
6PH C2E  C2E  C 0 1 N N N 12.469 -5.772 37.687 16.846  4.060  0.827  C2E  6PH 39  
6PH C2F  C2F  C 0 1 N N N 13.149 -6.682 38.598 18.321  3.675  0.700  C2F  6PH 40  
6PH HO13 HO13 H 0 0 N N N -3.271 6.531  42.087 -2.947  -2.954 3.720  HO13 6PH 41  
6PH HO14 HO14 H 0 0 N N N -1.854 7.102  38.425 -3.556  -4.844 1.266  HO14 6PH 42  
6PH H1   H1   H 0 1 N N N -0.169 5.070  41.084 0.461   -4.126 0.211  H1   6PH 43  
6PH H1A  H1A  H 0 1 N N N -1.490 4.668  42.312 -0.981  -4.807 -0.581 H1A  6PH 44  
6PH H2   H2   H 0 1 N N N -0.451 2.574  42.234 0.349   -3.598 -2.243 H2   6PH 45  
6PH H3   H3   H 0 1 N N N -2.869 2.535  41.107 -1.355  -1.893 -2.949 H3   6PH 46  
6PH H3A  H3A  H 0 1 N N N -2.093 2.798  39.522 -2.082  -3.454 -2.496 H3A  6PH 47  
6PH H32  H32  H 0 1 N N N -1.717 -1.515 40.445 -4.661  -1.432 0.331  H32  6PH 48  
6PH H32A H32A H 0 0 N N N -3.436 -1.777 39.816 -3.934  0.128  -0.122 H32A 6PH 49  
6PH H33  H33  H 0 1 N N N -2.686 -1.570 37.551 -5.529  0.322  -2.011 H33  6PH 50  
6PH H33A H33A H 0 0 N N N -0.998 -1.192 38.109 -6.255  -1.239 -1.558 H33A 6PH 51  
6PH H34  H34  H 0 1 N N N -2.089 -3.712 39.198 -6.869  -0.310 0.658  H34  6PH 52  
6PH H34A H34A H 0 0 N N N -1.917 -3.679 37.382 -6.143  1.251  0.204  H34A 6PH 53  
6PH H35  H35  H 0 1 N N N 0.486  -2.731 37.938 -7.737  1.444  -1.685 H35  6PH 54  
6PH H35A H35A H 0 0 N N N 0.214  -3.522 39.526 -8.463  -0.116 -1.232 H35A 6PH 55  
6PH H36  H36  H 0 1 N N N -0.661 -5.490 37.858 -9.077  0.813  0.984  H36  6PH 56  
6PH H36A H36A H 0 0 N N N 0.609  -4.698 36.819 -8.351  2.373  0.531  H36A 6PH 57  
6PH H37  H37  H 0 1 N N N 1.818  -4.956 39.353 -9.945  2.567  -1.359 H37  6PH 58  
6PH H37A H37A H 0 0 N N N 0.946  -6.481 39.153 -10.672 1.006  -0.905 H37A 6PH 59  
6PH H38  H38  H 0 1 N N N 1.971  -5.782 36.581 -11.285 1.935  1.310  H38  6PH 60  
6PH H38A H38A H 0 0 N N N 3.307  -5.532 37.808 -10.559 3.496  0.857  H38A 6PH 61  
6PH H39  H39  H 0 1 N N N 1.964  -8.056 38.281 -12.153 3.689  -1.032 H39  6PH 62  
6PH H39A H39A H 0 0 N N N 2.498  -7.983 36.593 -12.880 2.128  -0.579 H39A 6PH 63  
6PH H3AA H3AA H 0 0 N N N 4.378  -6.818 38.637 -13.493 3.058  1.637  H3AA 6PH 64  
6PH H3AB H3AB H 0 0 N N N 4.154  -8.634 38.641 -12.767 4.618  1.183  H3AB 6PH 65  
6PH H3B  H3B  H 0 1 N N N 4.932  -8.811 36.385 -14.362 4.811  -0.706 H3B  6PH 66  
6PH H3BA H3BA H 0 0 N N N 4.944  -7.011 36.188 -15.088 3.251  -0.252 H3BA 6PH 67  
6PH H3C  H3C  H 0 1 N N N 7.214  -7.483 36.570 -15.702 4.180  1.963  H3C  6PH 68  
6PH H3CA H3CA H 0 0 N N N 6.619  -7.078 38.224 -14.975 5.741  1.510  H3CA 6PH 69  
6PH H3D  H3D  H 0 1 N N N 7.101  -9.867 37.038 -17.431 5.770  1.169  H3D  6PH 70  
6PH H3DA H3DA H 0 0 N N N 7.962  -9.096 38.414 -16.570 5.934  -0.380 H3DA 6PH 71  
6PH H3DB H3DB H 0 0 N N N 6.240  -9.580 38.588 -17.296 4.373  0.074  H3DB 6PH 72  
6PH H22  H22  H 0 1 N N N 0.666  0.285  39.273 2.535   0.058  -1.430 H22  6PH 73  
6PH H22A H22A H 0 0 N N N 1.967  1.378  38.640 2.536   -0.501 0.259  H22A 6PH 74  
6PH H23  H23  H 0 1 N N N 3.522  0.290  40.325 4.439   -2.010 -0.240 H23  6PH 75  
6PH H23A H23A H 0 0 N N N 2.207  -0.948 40.569 4.439   -1.451 -1.930 H23A 6PH 76  
6PH H24  H24  H 0 1 N N N 2.418  -1.775 38.396 4.885   0.865  -1.164 H24  6PH 77  
6PH H24A H24A H 0 0 N N N 3.295  -0.322 37.817 4.885   0.306  0.526  H24A 6PH 78  
6PH H25  H25  H 0 1 N N N 5.268  -0.916 39.188 6.788   -1.202 0.027  H25  6PH 79  
6PH H25A H25A H 0 0 N N N 4.400  -2.285 39.923 6.788   -0.643 -1.663 H25A 6PH 80  
6PH H26  H26  H 0 1 N N N 4.377  -3.540 37.878 7.234   1.673  -0.897 H26  6PH 81  
6PH H26A H26A H 0 0 N N N 4.612  -2.061 36.869 7.234   1.114  0.793  H26A 6PH 82  
6PH H27  H27  H 0 1 N N N 6.931  -1.957 38.237 9.138   -0.395 0.293  H27  6PH 83  
6PH H27A H27A H 0 0 N N N 6.643  -3.730 38.362 9.137   0.164  -1.397 H27A 6PH 84  
6PH H28  H28  H 0 1 N N N 6.673  -4.032 36.024 9.583   2.480  -0.631 H28  6PH 85  
6PH H28A H28A H 0 0 N N N 6.403  -2.242 35.726 9.584   1.921  1.059  H28A 6PH 86  
6PH H29  H29  H 0 1 N N N 8.595  -1.766 35.768 11.487  0.412  0.560  H29  6PH 87  
6PH H29A H29A H 0 0 N N N 8.907  -2.960 37.134 11.487  0.971  -1.130 H29A 6PH 88  
6PH H2A  H2A  H 0 1 N N N 8.391  -4.563 35.100 11.933  3.287  -0.364 H2A  6PH 89  
6PH H2AA H2AA H 0 0 N N N 9.295  -3.093 34.331 11.933  2.728  1.325  H2AA 6PH 90  
6PH H2B  H2B  H 0 1 N N N 10.945 -4.468 34.584 13.837  1.219  0.826  H2B  6PH 91  
6PH H2C  H2C  H 0 1 N N N 9.930  -5.427 37.199 14.282  4.094  -0.098 H2C  6PH 92  
6PH H2D  H2D  H 0 1 N N N 11.410 -7.342 36.834 16.186  2.026  1.092  H2D  6PH 93  
6PH H2DA H2DA H 0 0 N N N 12.320 -6.196 35.683 16.186  2.585  -0.597 H2DA 6PH 94  
6PH H2E  H2E  H 0 1 N N N 13.254 -5.148 37.235 16.632  4.901  0.168  H2E  6PH 95  
6PH H2F  H2F  H 0 1 N N N 13.320 -7.645 38.095 18.536  2.833  1.359  H2F  6PH 96  
6PH H2FA H2FA H 0 0 N N N 14.114 -6.248 38.897 18.535  3.392  -0.331 H2FA 6PH 97  
6PH H58  H58  H 0 1 N N N 10.884 -3.613 36.242 13.836  1.778  -0.864 H58  6PH 98  
6PH H59  H59  H 0 1 N N N 9.972  -6.283 35.496 14.283  3.535  1.592  H59  6PH 99  
6PH H60  H60  H 0 1 N N N 11.719 -5.279 38.323 16.632  4.342  1.858  H60  6PH 100 
6PH H61  H61  H 0 1 N N N 12.526 -6.841 39.490 18.944  4.524  0.981  H61  6PH 101 
# 
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 
6PH P   O11  SING N N 1   
6PH P   O13  SING N N 2   
6PH O11 C1   SING N N 3   
6PH O12 P    DOUB N N 4   
6PH O13 HO13 SING N N 5   
6PH O14 P    SING N N 6   
6PH O14 HO14 SING N N 7   
6PH C1  H1   SING N N 8   
6PH C1  H1A  SING N N 9   
6PH C2  C1   SING N N 10  
6PH C2  H2   SING N N 11  
6PH C3  C2   SING N N 12  
6PH C3  H3   SING N N 13  
6PH C3  H3A  SING N N 14  
6PH O31 C3   SING N N 15  
6PH O32 C31  DOUB N N 16  
6PH C31 O31  SING N N 17  
6PH C32 C31  SING N N 18  
6PH C32 H32  SING N N 19  
6PH C32 H32A SING N N 20  
6PH C33 C32  SING N N 21  
6PH C33 C34  SING N N 22  
6PH C33 H33  SING N N 23  
6PH C33 H33A SING N N 24  
6PH C34 C35  SING N N 25  
6PH C34 H34  SING N N 26  
6PH C34 H34A SING N N 27  
6PH C35 H35  SING N N 28  
6PH C35 H35A SING N N 29  
6PH C36 C35  SING N N 30  
6PH C36 C37  SING N N 31  
6PH C36 H36  SING N N 32  
6PH C36 H36A SING N N 33  
6PH C37 H37  SING N N 34  
6PH C37 H37A SING N N 35  
6PH C38 C37  SING N N 36  
6PH C38 C39  SING N N 37  
6PH C38 H38  SING N N 38  
6PH C38 H38A SING N N 39  
6PH C39 C3A  SING N N 40  
6PH C39 H39  SING N N 41  
6PH C39 H39A SING N N 42  
6PH C3A H3AA SING N N 43  
6PH C3A H3AB SING N N 44  
6PH C3B C3A  SING N N 45  
6PH C3B C3C  SING N N 46  
6PH C3B H3B  SING N N 47  
6PH C3B H3BA SING N N 48  
6PH C3C C3D  SING N N 49  
6PH C3C H3C  SING N N 50  
6PH C3C H3CA SING N N 51  
6PH C3D H3D  SING N N 52  
6PH C3D H3DA SING N N 53  
6PH C3D H3DB SING N N 54  
6PH O21 C2   SING N N 55  
6PH O21 C21  SING N N 56  
6PH C21 O22  DOUB N N 57  
6PH C22 C21  SING N N 58  
6PH C22 C23  SING N N 59  
6PH C22 H22  SING N N 60  
6PH C22 H22A SING N N 61  
6PH C23 H23  SING N N 62  
6PH C23 H23A SING N N 63  
6PH C24 C23  SING N N 64  
6PH C24 C25  SING N N 65  
6PH C24 H24  SING N N 66  
6PH C24 H24A SING N N 67  
6PH C25 H25  SING N N 68  
6PH C25 H25A SING N N 69  
6PH C26 C25  SING N N 70  
6PH C26 H26  SING N N 71  
6PH C26 H26A SING N N 72  
6PH C27 C26  SING N N 73  
6PH C27 H27  SING N N 74  
6PH C27 H27A SING N N 75  
6PH C28 C27  SING N N 76  
6PH C28 H28  SING N N 77  
6PH C28 H28A SING N N 78  
6PH C29 C28  SING N N 79  
6PH C29 H29  SING N N 80  
6PH C29 H29A SING N N 81  
6PH C2A C29  SING N N 82  
6PH C2A C2B  SING N N 83  
6PH C2A H2A  SING N N 84  
6PH C2A H2AA SING N N 85  
6PH C2B C2C  SING N N 86  
6PH C2B H2B  SING N N 87  
6PH C2C C2D  SING N N 88  
6PH C2C H2C  SING N N 89  
6PH C2D C2E  SING N N 90  
6PH C2D H2D  SING N N 91  
6PH C2D H2DA SING N N 92  
6PH C2E C2F  SING N N 93  
6PH C2E H2E  SING N N 94  
6PH C2F H2F  SING N N 95  
6PH C2F H2FA SING N N 96  
6PH C2B H58  SING N N 97  
6PH C2C H59  SING N N 98  
6PH C2E H60  SING N N 99  
6PH C2F H61  SING N N 100 
# 
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 
6PH SMILES           ACDLabs              10.04 O=P(O)(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)O                                                                                                                                  
6PH InChI            InChI                1.02b InChI=1/C31H61O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1/f/h34-35H 
6PH InChIKey         InChI                1.02b UOOPRMYYAWVCCZ-LYQTXAAVDK                                                                                                                                                              
6PH SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P](O)(O)=O                                                                                                                            
6PH SMILES           CACTVS               3.341 CCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCC)CO[P](O)(O)=O                                                                                                                             
6PH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O                                                                                                                              
6PH SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)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 
6PH "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate" 
6PH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-phosphonooxy-3-tridecanoyloxy-propan-2-yl] pentadecanoate"    
# 
