data_7PH
# 
_chem_comp.id                                    7PH 
_chem_comp.name                                  "(1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H57 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                     2008-04-28 
_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                        564.732 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7PH 
_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 
7PH P    P    P 0 1 N N N -2.226 -22.545 39.244 1.803   3.582  1.993  P    7PH 1  
7PH O12  O12  O 0 1 N N N -2.933 -21.906 40.485 2.767   4.839  1.701  O12  7PH 2  
7PH O13  O13  O 0 1 N N N -1.303 -23.705 39.669 2.611   2.470  2.831  O13  7PH 3  
7PH O14  O14  O 0 1 N N N -3.398 -23.059 38.392 0.629   4.032  2.773  O14  7PH 4  
7PH O11  O11  O 0 1 N N N -1.577 -21.540 38.241 1.309   2.949  0.597  O11  7PH 5  
7PH C1   C1   C 0 1 N N N -0.850 -21.786 37.016 0.476   3.654  -0.325 C1   7PH 6  
7PH C2   C2   C 0 1 N N R 0.071  -20.727 36.545 0.197   2.767  -1.541 C2   7PH 7  
7PH C3   C3   C 0 1 N N N -0.797 -19.469 36.427 1.523   2.302  -2.148 C3   7PH 8  
7PH O31  O31  O 0 1 N N N 0.116  -18.537 36.013 2.321   1.650  -1.125 O31  7PH 9  
7PH O32  O32  O 0 1 N N N -1.367 -16.812 36.029 3.895   1.311  -2.639 O32  7PH 10 
7PH C31  C31  C 0 1 N N N -0.284 -17.285 35.856 3.522   1.181  -1.497 C31  7PH 11 
7PH C32  C32  C 0 1 N N N 0.960  -16.531 35.419 4.407   0.491  -0.491 C32  7PH 12 
7PH C33  C33  C 0 1 N N N 0.821  -15.022 35.182 5.708   0.057  -1.168 C33  7PH 13 
7PH C34  C34  C 0 1 N N N 2.073  -14.335 35.739 6.606   -0.643 -0.146 C34  7PH 14 
7PH C35  C35  C 0 1 N N N 1.711  -13.362 36.822 7.907   -1.077 -0.823 C35  7PH 15 
7PH C36  C36  C 0 1 N N N 2.937  -13.091 37.602 8.806   -1.777 0.199  C36  7PH 16 
7PH C37  C37  C 0 1 N N N 2.887  -11.700 38.234 10.107  -2.211 -0.479 C37  7PH 17 
7PH C38  C38  C 0 1 N N N 4.384  -11.707 38.787 11.005  -2.911 0.544  C38  7PH 18 
7PH C39  C39  C 0 1 N N N 4.833  -12.732 39.829 12.306  -3.345 -0.134 C39  7PH 19 
7PH C3A  C3A  C 0 1 N N N 5.414  -12.009 41.074 13.204  -4.045 0.888  C3A  7PH 20 
7PH C3B  C3B  C 0 1 N N N 5.268  -12.869 42.358 14.506  -4.479 0.211  C3B  7PH 21 
7PH C3C  C3C  C 0 1 N N N 5.432  -12.012 43.636 15.404  -5.179 1.233  C3C  7PH 22 
7PH O21  O21  O 0 1 N N N 1.019  -20.439 37.589 -0.578  1.610  -1.128 O21  7PH 23 
7PH O22  O22  O 0 1 N N N 2.530  -21.895 36.842 -2.420  2.764  -1.527 O22  7PH 24 
7PH C21  C21  C 0 1 N N N 2.265  -20.930 37.431 -1.915  1.728  -1.164 C21  7PH 25 
7PH C22  C22  C 0 1 N N N 3.305  -20.088 38.119 -2.785  0.569  -0.750 C22  7PH 26 
7PH C23  C23  C 0 1 N N N 4.687  -19.959 37.433 -4.257  0.964  -0.882 C23  7PH 27 
7PH C24  C24  C 0 1 N N N 4.538  -19.584 35.957 -5.140  -0.213 -0.463 C24  7PH 28 
7PH C25  C25  C 0 1 N N N 5.424  -18.420 35.461 -6.612  0.182  -0.595 C25  7PH 29 
7PH C26  C26  C 0 1 N N N 5.380  -18.361 33.888 -7.496  -0.994 -0.175 C26  7PH 30 
7PH C27  C27  C 0 1 N N N 5.911  -17.012 33.351 -8.968  -0.600 -0.308 C27  7PH 31 
7PH C28  C28  C 0 1 N N N 7.386  -16.686 33.782 -9.851  -1.776 0.112  C28  7PH 32 
7PH C29  C29  C 0 1 N N N 7.435  -15.742 35.054 -11.323 -1.382 -0.020 C29  7PH 33 
7PH C2A  C2A  C 0 1 N N N 8.083  -16.416 36.316 -12.207 -2.558 0.400  C2A  7PH 34 
7PH C2B  C2B  C 0 1 N N N 7.887  -15.510 37.550 -13.679 -2.163 0.267  C2B  7PH 35 
7PH C2C  C2C  C 0 1 N N N 8.842  -15.929 38.663 -14.562 -3.340 0.687  C2C  7PH 36 
7PH C2D  C2D  C 0 1 N N N 9.323  -14.606 39.335 -16.035 -2.945 0.554  C2D  7PH 37 
7PH C2E  C2E  C 0 1 N N N 9.743  -14.796 40.813 -16.918 -4.122 0.974  C2E  7PH 38 
7PH HO12 HO12 H 0 0 N N N -2.298 -21.776 41.180 3.559   4.617  1.192  HO12 7PH 39 
7PH HO13 HO13 H 0 0 N N N -1.113 -24.252 38.916 2.939   2.783  3.685  HO13 7PH 40 
7PH H1   H1   H 0 1 N N N -0.243 -22.688 37.180 -0.466  3.912  0.160  H1   7PH 41 
7PH H1A  H1A  H 0 1 N N N -1.622 -21.861 36.236 0.980   4.564  -0.648 H1A  7PH 42 
7PH H2   H2   H 0 1 N N N 0.580  -21.021 35.615 -0.364  3.334  -2.283 H2   7PH 43 
7PH H3   H3   H 0 1 N N N -1.615 -19.597 35.703 1.325   1.600  -2.958 H3   7PH 44 
7PH H3A  H3A  H 0 1 N N N -1.314 -19.199 37.360 2.065   3.164  -2.537 H3A  7PH 45 
7PH H32  H32  H 0 1 N N N 1.710  -16.663 36.213 4.633   1.178  0.325  H32  7PH 46 
7PH H32A H32A H 0 0 N N N 1.221  -16.953 34.437 3.893   -0.385 -0.095 H32A 7PH 47 
7PH H33  H33  H 0 1 N N N 0.729  -14.818 34.105 5.482   -0.630 -1.983 H33  7PH 48 
7PH H33A H33A H 0 0 N N N -0.079 -14.639 35.686 6.222   0.933  -1.563 H33A 7PH 49 
7PH H34  H34  H 0 1 N N N 2.746  -15.099 36.154 6.832   0.044  0.669  H34  7PH 50 
7PH H34A H34A H 0 0 N N N 2.567  -13.787 34.923 6.092   -1.519 0.249  H34A 7PH 51 
7PH H35  H35  H 0 1 N N N 1.328  -12.430 36.381 7.681   -1.764 -1.639 H35  7PH 52 
7PH H35A H35A H 0 0 N N N 0.925  -13.778 37.469 8.421   -0.201 -1.219 H35A 7PH 53 
7PH H36  H36  H 0 1 N N N 3.027  -13.843 38.400 9.032   -1.090 1.014  H36  7PH 54 
7PH H36A H36A H 0 0 N N N 3.802  -13.138 36.925 8.292   -2.653 0.594  H36A 7PH 55 
7PH H37  H37  H 0 1 N N N 2.674  -10.889 37.522 9.880   -2.898 -1.294 H37  7PH 56 
7PH H37A H37A H 0 0 N N N 2.088  -11.518 38.968 10.621  -1.335 -0.874 H37A 7PH 57 
7PH H38  H38  H 0 1 N N N 5.027  -11.871 37.909 11.231  -2.224 1.359  H38  7PH 58 
7PH H38A H38A H 0 0 N N N 4.454  -10.753 39.329 10.491  -3.787 0.939  H38A 7PH 59 
7PH H39  H39  H 0 1 N N N 3.970  -13.342 40.134 12.080  -4.032 -0.949 H39  7PH 60 
7PH H39A H39A H 0 0 N N N 5.611  -13.374 39.390 12.820  -2.469 -0.529 H39A 7PH 61 
7PH H3AA H3AA H 0 0 N N N 6.482  -11.811 40.901 13.431  -3.358 1.704  H3AA 7PH 62 
7PH H3AB H3AB H 0 0 N N N 4.854  -11.074 41.221 12.691  -4.921 1.283  H3AB 7PH 63 
7PH H3B  H3B  H 0 1 N N N 4.269  -13.329 42.365 14.279  -5.166 -0.604 H3B  7PH 64 
7PH H3BA H3BA H 0 0 N N N 6.056  -13.636 42.352 15.019  -3.603 -0.184 H3BA 7PH 65 
7PH H3C  H3C  H 0 1 N N N 5.471  -12.670 44.517 15.630  -4.492 2.048  H3C  7PH 66 
7PH H3CA H3CA H 0 0 N N N 6.364  -11.431 43.571 14.890  -6.055 1.628  H3CA 7PH 67 
7PH H3CB H3CB H 0 0 N N N 4.578  -11.326 43.729 16.331  -5.488 0.751  H3CB 7PH 68 
7PH H22  H22  H 0 1 N N N 2.892  -19.072 38.199 -2.579  -0.287 -1.392 H22  7PH 69 
7PH H22A H22A H 0 0 N N N 3.505  -20.603 39.070 -2.571  0.306  0.286  H22A 7PH 70 
7PH H23  H23  H 0 1 N N N 5.267  -19.176 37.943 -4.463  1.820  -0.240 H23  7PH 71 
7PH H23A H23A H 0 0 N N N 5.201  -20.929 37.497 -4.471  1.227  -1.918 H23A 7PH 72 
7PH H24  H24  H 0 1 N N N 4.802  -20.473 35.365 -4.934  -1.069 -1.105 H24  7PH 73 
7PH H24A H24A H 0 0 N N N 3.499  -19.243 35.837 -4.926  -0.476 0.573  H24A 7PH 74 
7PH H25  H25  H 0 1 N N N 5.049  -17.472 35.874 -6.818  1.038  0.047  H25  7PH 75 
7PH H25A H25A H 0 0 N N N 6.460  -18.580 35.793 -6.826  0.445  -1.631 H25A 7PH 76 
7PH H26  H26  H 0 1 N N N 6.006  -19.172 33.487 -7.290  -1.851 -0.817 H26  7PH 77 
7PH H26A H26A H 0 0 N N N 4.333  -18.470 33.569 -7.282  -1.258 0.861  H26A 7PH 78 
7PH H27  H27  H 0 1 N N N 5.879  -17.048 32.252 -9.174  0.257  0.335  H27  7PH 79 
7PH H27A H27A H 0 0 N N N 5.272  -16.224 33.777 -9.182  -0.336 -1.344 H27A 7PH 80 
7PH H28  H28  H 0 1 N N N 7.899  -17.629 34.023 -9.645  -2.632 -0.530 H28  7PH 81 
7PH H28A H28A H 0 0 N N N 7.878  -16.163 32.949 -9.637  -2.039 1.148  H28A 7PH 82 
7PH H29  H29  H 0 1 N N N 8.031  -14.854 34.797 -11.529 -0.525 0.622  H29  7PH 83 
7PH H29A H29A H 0 0 N N N 6.395  -15.497 35.316 -11.537 -1.118 -1.056 H29A 7PH 84 
7PH H2A  H2A  H 0 1 N N N 7.602  -17.389 36.497 -12.001 -3.414 -0.243 H2A  7PH 85 
7PH H2AA H2AA H 0 0 N N N 9.159  -16.561 36.139 -11.993 -2.821 1.436  H2AA 7PH 86 
7PH H2B  H2B  H 0 1 N N N 8.091  -14.466 37.270 -13.885 -1.307 0.909  H2B  7PH 87 
7PH H2BA H2BA H 0 0 N N N 6.851  -15.606 37.908 -13.893 -1.900 -0.769 H2BA 7PH 88 
7PH H2C  H2C  H 0 1 N N N 8.329  -16.571 39.394 -14.356 -4.196 0.045  H2C  7PH 89 
7PH H2CA H2CA H 0 0 N N N 9.688  -16.511 38.269 -14.349 -3.603 1.723  H2CA 7PH 90 
7PH H2D  H2D  H 0 1 N N N 10.192 -14.230 38.775 -16.240 -2.089 1.197  H2D  7PH 91 
7PH H2DA H2DA H 0 0 N N N 8.479  -13.901 39.319 -16.248 -2.682 -0.482 H2DA 7PH 92 
7PH H2E  H2E  H 0 1 N N N 10.840 -14.841 40.880 -16.712 -4.978 0.332  H2E  7PH 93 
7PH H2EA H2EA H 0 0 N N N 9.374  -13.950 41.411 -16.704 -4.385 2.010  H2EA 7PH 94 
7PH H2EB H2EB H 0 0 N N N 9.314  -15.733 41.198 -17.967 -3.841 0.880  H2EB 7PH 95 
# 
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 
7PH O11 P    SING N N 1  
7PH O14 P    DOUB N N 2  
7PH P   O13  SING N N 3  
7PH P   O12  SING N N 4  
7PH O12 HO12 SING N N 5  
7PH O13 HO13 SING N N 6  
7PH C1  O11  SING N N 7  
7PH C2  C1   SING N N 8  
7PH C1  H1   SING N N 9  
7PH C1  H1A  SING N N 10 
7PH C3  C2   SING N N 11 
7PH C2  O21  SING N N 12 
7PH C2  H2   SING N N 13 
7PH O31 C3   SING N N 14 
7PH C3  H3   SING N N 15 
7PH C3  H3A  SING N N 16 
7PH C31 O31  SING N N 17 
7PH C31 O32  DOUB N N 18 
7PH C32 C31  SING N N 19 
7PH C33 C32  SING N N 20 
7PH C32 H32  SING N N 21 
7PH C32 H32A SING N N 22 
7PH C33 C34  SING N N 23 
7PH C33 H33  SING N N 24 
7PH C33 H33A SING N N 25 
7PH C34 C35  SING N N 26 
7PH C34 H34  SING N N 27 
7PH C34 H34A SING N N 28 
7PH C35 C36  SING N N 29 
7PH C35 H35  SING N N 30 
7PH C35 H35A SING N N 31 
7PH C36 C37  SING N N 32 
7PH C36 H36  SING N N 33 
7PH C36 H36A SING N N 34 
7PH C37 C38  SING N N 35 
7PH C37 H37  SING N N 36 
7PH C37 H37A SING N N 37 
7PH C38 C39  SING N N 38 
7PH C38 H38  SING N N 39 
7PH C38 H38A SING N N 40 
7PH C39 C3A  SING N N 41 
7PH C39 H39  SING N N 42 
7PH C39 H39A SING N N 43 
7PH C3A C3B  SING N N 44 
7PH C3A H3AA SING N N 45 
7PH C3A H3AB SING N N 46 
7PH C3B C3C  SING N N 47 
7PH C3B H3B  SING N N 48 
7PH C3B H3BA SING N N 49 
7PH C3C H3C  SING N N 50 
7PH C3C H3CA SING N N 51 
7PH C3C H3CB SING N N 52 
7PH C21 O21  SING N N 53 
7PH O22 C21  DOUB N N 54 
7PH C21 C22  SING N N 55 
7PH C23 C22  SING N N 56 
7PH C22 H22  SING N N 57 
7PH C22 H22A SING N N 58 
7PH C24 C23  SING N N 59 
7PH C23 H23  SING N N 60 
7PH C23 H23A SING N N 61 
7PH C25 C24  SING N N 62 
7PH C24 H24  SING N N 63 
7PH C24 H24A SING N N 64 
7PH C26 C25  SING N N 65 
7PH C25 H25  SING N N 66 
7PH C25 H25A SING N N 67 
7PH C27 C26  SING N N 68 
7PH C26 H26  SING N N 69 
7PH C26 H26A SING N N 70 
7PH C27 C28  SING N N 71 
7PH C27 H27  SING N N 72 
7PH C27 H27A SING N N 73 
7PH C28 C29  SING N N 74 
7PH C28 H28  SING N N 75 
7PH C28 H28A SING N N 76 
7PH C29 C2A  SING N N 77 
7PH C29 H29  SING N N 78 
7PH C29 H29A SING N N 79 
7PH C2A C2B  SING N N 80 
7PH C2A H2A  SING N N 81 
7PH C2A H2AA SING N N 82 
7PH C2B C2C  SING N N 83 
7PH C2B H2B  SING N N 84 
7PH C2B H2BA SING N N 85 
7PH C2C C2D  SING N N 86 
7PH C2C H2C  SING N N 87 
7PH C2C H2CA SING N N 88 
7PH C2D C2E  SING N N 89 
7PH C2D H2D  SING N N 90 
7PH C2D H2DA SING N N 91 
7PH C2E H2E  SING N N 92 
7PH C2E H2EA SING N N 93 
7PH C2E H2EB SING N N 94 
# 
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 
7PH SMILES           ACDLabs              10.04 O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)O                                                                                                                              
7PH InChI            InChI                1.02b InChI=1/C29H57O8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-15-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H2,32,33,34)/t27-/m1/s1/f/h32-33H 
7PH InChIKey         InChI                1.02b UYOIGTVMJVHOSC-DBKSMRNYDP                                                                                                                                                        
7PH SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O                                                                                                                        
7PH SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O                                                                                                                         
7PH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O                                                                                                                          
7PH SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)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 
7PH "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate" 
7PH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-dodecanoyloxy-3-phosphonooxy-propan-2-yl] tetradecanoate"    
# 
