data_X41
# 
_chem_comp.id                                    X41 
_chem_comp.name                                  1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H58 O8 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                        589.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X41 
_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        1U4X 
_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 
X41 O1  O1  O -1 1 N N N 13.270 29.474 10.162 0.156   -3.921 2.993  O1  X41 1  
X41 O2  O2  O 0  1 N N N 11.697 29.669 11.782 -1.953  -4.899 2.013  O2  X41 2  
X41 P1  P1  P 0  1 N N N 12.043 28.605 10.661 -1.151  -3.597 2.236  P1  X41 3  
X41 O3  O3  O 0  1 N N N 12.479 27.166 11.207 -2.032  -2.566 3.104  O3  X41 4  
X41 O4  O4  O 0  1 N N N 10.958 28.346 9.511  -0.797  -2.935 0.812  O4  X41 5  
X41 C1  C1  C 0  1 N N N 11.176 28.833 8.193  0.078   -3.842 0.140  C1  X41 6  
X41 C2  C2  C 0  1 N N R 10.140 28.268 7.211  0.455   -3.269 -1.228 C2  X41 7  
X41 C3  C3  C 0  1 N N N 8.870  29.076 6.920  -0.818  -2.953 -2.016 C3  X41 8  
X41 O5  O5  O 0  1 N N N 8.321  28.652 5.697  -1.665  -2.072 -1.233 O5  X41 9  
X41 C4  C4  C 0  1 N N N 8.414  29.261 4.501  -2.843  -1.659 -1.728 C4  X41 10 
X41 O6  O6  O 0  1 N N N 7.936  28.743 3.517  -3.197  -2.020 -2.825 O6  X41 11 
X41 C5  C5  C 0  1 N N N 9.110  30.611 4.506  -3.723  -0.744 -0.915 C5  X41 12 
X41 C6  C6  C 0  1 N N N 10.637 30.502 4.351  -4.995  -0.428 -1.704 C6  X41 13 
X41 C7  C7  C 0  1 N N N 11.083 30.461 2.878  -5.889  0.500  -0.878 C7  X41 14 
X41 C8  C8  C 0  1 N N N 10.643 31.698 2.077  -7.161  0.817  -1.667 C8  X41 15 
X41 C9  C9  C 0  1 N N N 9.425  31.430 1.177  -8.055  1.745  -0.842 C9  X41 16 
X41 C10 C10 C 0  1 N N N 8.416  32.590 1.212  -9.327  2.062  -1.630 C10 X41 17 
X41 C11 C11 C 0  1 N N N 9.091  33.971 1.206  -10.221 2.990  -0.805 C11 X41 18 
X41 C12 C12 C 0  1 N N N 9.218  34.554 2.590  -11.474 3.302  -1.581 C12 X41 19 
X41 C13 C13 C 0  1 N N N 9.828  35.708 2.906  -12.648 3.118  -1.031 C13 X41 20 
X41 C14 C14 C 0  1 N N N 10.512 36.641 1.941  -12.748 2.759  0.429  C14 X41 21 
X41 C15 C15 C 0  1 N N N 10.136 38.102 2.232  -13.682 3.745  1.134  C15 X41 22 
X41 C16 C16 C 0  1 N N N 11.243 38.834 3.007  -13.783 3.380  2.617  C16 X41 23 
X41 C17 C17 C 0  1 N N N 10.735 40.143 3.626  -14.717 4.366  3.322  C17 X41 24 
X41 O7  O7  O 0  1 N N N 10.738 27.733 6.044  1.227   -2.053 -1.047 O7  X41 25 
X41 C18 C18 C 0  1 N N N 11.164 26.496 5.717  2.565   -2.115 -0.955 C18 X41 26 
X41 O8  O8  O 0  1 N N N 11.638 26.284 4.624  3.126   -3.183 -1.022 O8  X41 27 
X41 C19 C19 C 0  1 N N N 11.037 25.381 6.738  3.367   -0.853 -0.767 C19 X41 28 
X41 C20 C20 C 0  1 N N N 12.363 25.022 7.429  4.855   -1.201 -0.693 C20 X41 29 
X41 C21 C21 C 0  1 N N N 12.570 23.516 7.654  5.669   0.081  -0.502 C21 X41 30 
X41 C22 C22 C 0  1 N N N 13.600 23.206 8.756  7.157   -0.267 -0.428 C22 X41 31 
X41 C23 C23 C 0  1 N N N 15.052 23.146 8.254  7.971   1.014  -0.238 C23 X41 32 
X41 C24 C24 C 0  1 N N N 15.550 24.522 7.784  9.460   0.667  -0.163 C24 X41 33 
X41 C25 C25 C 0  1 N N N 15.611 24.670 6.254  10.274  1.948  0.027  C25 X41 34 
X41 C26 C26 C 0  1 N N N 16.575 23.715 5.529  11.762  1.601  0.101  C26 X41 35 
X41 C27 C27 C 0  1 N N N 16.352 23.556 4.016  12.576  2.882  0.292  C27 X41 36 
X41 C28 C28 C 0  1 N N N 14.877 23.392 3.614  14.064  2.535  0.366  C28 X41 37 
X41 C29 C29 C 0  1 N N N 14.625 22.177 2.702  14.878  3.816  0.556  C29 X41 38 
X41 C30 C30 C 0  1 N N N 15.045 20.840 3.329  16.366  3.469  0.631  C30 X41 39 
X41 C31 C31 C 0  1 N N N 14.615 20.729 4.797  17.180  4.750  0.821  C31 X41 40 
X41 H1  H1  H 0  1 N N N 12.837 27.296 12.106 -2.222  -3.001 3.946  H1  X41 41 
X41 H2  H2  H 0  1 N N N 11.252 29.940 8.214  -0.424  -4.800 0.007  H2  X41 42 
X41 H3  H3  H 0  1 N N N 12.185 28.456 7.904  0.980   -3.985 0.735  H3  X41 43 
X41 H4  H4  H 0  1 N N N 9.767  27.336 7.705  1.050   -4.000 -1.776 H4  X41 44 
X41 H5  H5  H 0  1 N N N 9.126  30.155 6.840  -0.552  -2.463 -2.953 H5  X41 45 
X41 H6  H6  H 0  1 N N N 8.110  28.945 7.726  -1.353  -3.878 -2.228 H6  X41 46 
X41 H7  H7  H 0  1 N N N 8.706  31.202 3.651  -3.988  -1.234 0.022  H7  X41 47 
X41 H8  H8  H 0  1 N N N 8.898  31.160 5.452  -3.187  0.181  -0.703 H8  X41 48 
X41 H9  H9  H 0  1 N N N 10.992 29.572 4.857  -5.531  -1.353 -1.916 H9  X41 49 
X41 H10 H10 H 0  1 N N N 11.111 31.353 4.890  -4.730  0.062  -2.641 H10 X41 50 
X41 H11 H11 H 0  1 N N N 12.198 30.394 2.854  -6.154  0.011  0.059  H11 X41 51 
X41 H12 H12 H 0  1 N N N 10.700 29.544 2.372  -5.353  1.426  -0.666 H12 X41 52 
X41 H13 H13 H 0  1 N N N 11.487 32.037 1.431  -6.896  1.307  -2.604 H13 X41 53 
X41 H14 H14 H 0  1 N N N 10.426 32.532 2.784  -7.697  -0.108 -1.879 H14 X41 54 
X41 H15 H15 H 0  1 N N N 9.765  31.262 0.128  -8.320  1.256  0.095  H15 X41 55 
X41 H16 H16 H 0  1 N N N 8.915  30.497 1.502  -7.519  2.671  -0.629 H16 X41 56 
X41 H17 H17 H 0  1 N N N 7.787  32.496 2.130  -9.062  2.552  -2.567 H17 X41 57 
X41 H18 H18 H 0  1 N N N 7.727  32.514 0.338  -9.863  1.137  -1.843 H18 X41 58 
X41 H19 H19 H 0  1 N N N 10.097 33.889 0.735  -10.486 2.501  0.132  H19 X41 59 
X41 H20 H20 H 0  1 N N N 8.515  34.679 0.565  -9.685  3.916  -0.592 H20 X41 60 
X41 H21 H21 H 0  1 N N N 8.769  33.965 3.410  -11.404 3.677  -2.592 H21 X41 61 
X41 H22 H22 H 0  1 N N N 9.829  36.026 3.963  -13.545 3.224  -1.623 H22 X41 62 
X41 H23 H23 H 0  1 N N N 10.249 36.386 0.889  -13.145 1.749  0.529  H23 X41 63 
X41 H24 H24 H 0  1 N N N 11.615 36.499 2.027  -11.759 2.807  0.884  H24 X41 64 
X41 H25 H25 H 0  1 N N N 9.946  38.633 1.269  -13.286 4.755  1.035  H25 X41 65 
X41 H26 H26 H 0  1 N N N 9.190  38.131 2.823  -14.672 3.696  0.680  H26 X41 66 
X41 H27 H27 H 0  1 N N N 12.094 39.059 2.321  -14.180 2.370  2.716  H27 X41 67 
X41 H28 H28 H 0  1 N N N 11.634 38.171 3.816  -12.794 3.428  3.071  H28 X41 68 
X41 H29 H29 H 0  1 N N N 10.411 40.861 2.838  -15.707 4.317  2.867  H29 X41 69 
X41 H30 H30 H 0  1 N N N 11.533 40.637 4.228  -14.789 4.106  4.378  H30 X41 70 
X41 H31 H31 H 0  1 N N N 9.867  39.959 4.301  -14.321 5.376  3.223  H31 X41 71 
X41 H32 H32 H 0  1 N N N 10.248 25.594 7.486  3.062   -0.363 0.157  H32 X41 72 
X41 H33 H33 H 0  1 N N N 10.665 24.479 6.200  3.192   -0.183 -1.609 H33 X41 73 
X41 H34 H34 H 0  1 N N N 12.388 25.545 8.415  5.160   -1.691 -1.617 H34 X41 74 
X41 H35 H35 H 0  1 N N N 13.217 25.412 6.830  5.030   -1.871 0.149  H35 X41 75 
X41 H36 H36 H 0  1 N N N 11.594 23.036 7.904  5.364   0.571  0.422  H36 X41 76 
X41 H37 H37 H 0  1 N N N 12.929 23.050 6.708  5.494   0.751  -1.344 H37 X41 77 
X41 H38 H38 H 0  1 N N N 13.335 22.236 9.241  7.462   -0.757 -1.353 H38 X41 78 
X41 H39 H39 H 0  1 N N N 13.526 23.992 9.546  7.332   -0.937 0.414  H39 X41 79 
X41 H40 H40 H 0  1 N N N 15.713 22.789 9.076  7.666   1.505  0.687  H40 X41 80 
X41 H41 H41 H 0  1 N N N 15.127 22.412 7.417  7.796   1.685  -1.079 H41 X41 81 
X41 H42 H42 H 0  1 N N N 16.554 24.727 8.224  9.765   0.177  -1.088 H42 X41 82 
X41 H43 H43 H 0  1 N N N 14.868 25.309 8.187  9.635   -0.003 0.678  H43 X41 83 
X41 H44 H44 H 0  1 N N N 14.584 24.518 5.842  9.968   2.439  0.952  H44 X41 84 
X41 H45 H45 H 0  1 N N N 15.884 25.723 6.005  10.099  2.618  -0.815 H45 X41 85 
X41 H46 H46 H 0  1 N N N 16.503 22.708 6.007  12.067  1.110  -0.823 H46 X41 86 
X41 H47 H47 H 0  1 N N N 17.624 24.055 5.702  11.937  0.931  0.943  H47 X41 87 
X41 H48 H48 H 0  1 N N N 16.793 24.425 3.472  12.271  3.372  1.216  H48 X41 88 
X41 H49 H49 H 0  1 N N N 16.924 22.659 3.684  12.401  3.552  -0.550 H49 X41 89 
X41 H50 H50 H 0  1 N N N 14.549 24.306 3.066  14.369  2.044  -0.558 H50 X41 90 
X41 H51 H51 H 0  1 N N N 14.241 23.315 4.527  14.239  1.864  1.208  H51 X41 91 
X41 H52 H52 H 0  1 N N N 13.533 22.125 2.469  14.573  4.306  1.481  H52 X41 92 
X41 H53 H53 H 0  1 N N N 15.156 22.324 1.732  14.703  4.486  -0.285 H53 X41 93 
X41 H54 H54 H 0  1 N N N 16.152 20.726 3.261  16.671  2.978  -0.294 H54 X41 94 
X41 H55 H55 H 0  1 N N N 14.589 19.998 2.763  16.541  2.798  1.472  H55 X41 95 
X41 H56 H56 H 0  1 N N N 15.450 21.001 5.482  18.240  4.502  0.874  H56 X41 96 
X41 H57 H57 H 0  1 N N N 14.301 19.688 5.043  17.005  5.420  -0.020 H57 X41 97 
X41 H58 H58 H 0  1 N N N 13.755 21.403 5.015  16.875  5.240  1.746  H58 X41 98 
# 
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 
X41 O1  P1  SING N N 1  
X41 O2  P1  DOUB N N 2  
X41 P1  O3  SING N N 3  
X41 P1  O4  SING N N 4  
X41 O3  H1  SING N N 5  
X41 O4  C1  SING N N 6  
X41 C1  C2  SING N N 7  
X41 C1  H2  SING N N 8  
X41 C1  H3  SING N N 9  
X41 C2  C3  SING N N 10 
X41 C2  O7  SING N N 11 
X41 C2  H4  SING N N 12 
X41 C3  O5  SING N N 13 
X41 C3  H5  SING N N 14 
X41 C3  H6  SING N N 15 
X41 O5  C4  SING N N 16 
X41 C4  O6  DOUB N N 17 
X41 C4  C5  SING N N 18 
X41 C5  C6  SING N N 19 
X41 C5  H7  SING N N 20 
X41 C5  H8  SING N N 21 
X41 C6  C7  SING N N 22 
X41 C6  H9  SING N N 23 
X41 C6  H10 SING N N 24 
X41 C7  C8  SING N N 25 
X41 C7  H11 SING N N 26 
X41 C7  H12 SING N N 27 
X41 C8  C9  SING N N 28 
X41 C8  H13 SING N N 29 
X41 C8  H14 SING N N 30 
X41 C9  C10 SING N N 31 
X41 C9  H15 SING N N 32 
X41 C9  H16 SING N N 33 
X41 C10 C11 SING N N 34 
X41 C10 H17 SING N N 35 
X41 C10 H18 SING N N 36 
X41 C11 C12 SING N N 37 
X41 C11 H19 SING N N 38 
X41 C11 H20 SING N N 39 
X41 C12 C13 DOUB N Z 40 
X41 C12 H21 SING N N 41 
X41 C13 C14 SING N N 42 
X41 C13 H22 SING N N 43 
X41 C14 C15 SING N N 44 
X41 C14 H23 SING N N 45 
X41 C14 H24 SING N N 46 
X41 C15 C16 SING N N 47 
X41 C15 H25 SING N N 48 
X41 C15 H26 SING N N 49 
X41 C16 C17 SING N N 50 
X41 C16 H27 SING N N 51 
X41 C16 H28 SING N N 52 
X41 C17 H29 SING N N 53 
X41 C17 H30 SING N N 54 
X41 C17 H31 SING N N 55 
X41 O7  C18 SING N N 56 
X41 C18 O8  DOUB N N 57 
X41 C18 C19 SING N N 58 
X41 C19 C20 SING N N 59 
X41 C19 H32 SING N N 60 
X41 C19 H33 SING N N 61 
X41 C20 C21 SING N N 62 
X41 C20 H34 SING N N 63 
X41 C20 H35 SING N N 64 
X41 C21 C22 SING N N 65 
X41 C21 H36 SING N N 66 
X41 C21 H37 SING N N 67 
X41 C22 C23 SING N N 68 
X41 C22 H38 SING N N 69 
X41 C22 H39 SING N N 70 
X41 C23 C24 SING N N 71 
X41 C23 H40 SING N N 72 
X41 C23 H41 SING N N 73 
X41 C24 C25 SING N N 74 
X41 C24 H42 SING N N 75 
X41 C24 H43 SING N N 76 
X41 C25 C26 SING N N 77 
X41 C25 H44 SING N N 78 
X41 C25 H45 SING N N 79 
X41 C26 C27 SING N N 80 
X41 C26 H46 SING N N 81 
X41 C26 H47 SING N N 82 
X41 C27 C28 SING N N 83 
X41 C27 H48 SING N N 84 
X41 C27 H49 SING N N 85 
X41 C28 C29 SING N N 86 
X41 C28 H50 SING N N 87 
X41 C28 H51 SING N N 88 
X41 C29 C30 SING N N 89 
X41 C29 H52 SING N N 90 
X41 C29 H53 SING N N 91 
X41 C30 C31 SING N N 92 
X41 C30 H54 SING N N 93 
X41 C30 H55 SING N N 94 
X41 C31 H56 SING N N 95 
X41 C31 H57 SING N N 96 
X41 C31 H58 SING N N 97 
# 
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 
X41 SMILES           ACDLabs              10.04 O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCC 
X41 InChI            InChI                1.02b 
InChI=1/C31H59O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28H2,1-2H3,(H2,34,35,36)/p-1/b11-9-/t29-/m1/s1/fC31H58O8P/h34H/q-1 
X41 InChIKey         InChI                1.02b GVANAVLIALOKCA-RQXUKCHHDP 
X41 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)CO[P](O)([O-])=O 
X41 SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCC)CO[P](O)([O-])=O 
X41 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)CO[P@@](=O)(O)[O-] 
X41 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)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 
X41 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-(tetradecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl hydrogen phosphate" 
X41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-tetradecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxy-propyl] hydrogen phosphate" 
# 
