data_MPG
# 
_chem_comp.id                                    MPG 
_chem_comp.name                                  "[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H40 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-14 
_chem_comp.pdbx_modified_date                    2016-01-21 
_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                        356.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MPG 
_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        1E12 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MPG C2   C2   C 0 1 N N N 27.263 21.931 65.331 4.405   -0.205 -0.390 C2   MPG 1  
MPG C3   C3   C 0 1 N N N 27.450 23.137 66.226 3.416   -1.306 -0.002 C3   MPG 2  
MPG C4   C4   C 0 1 N N N 27.321 22.719 67.682 2.009   -0.910 -0.456 C4   MPG 3  
MPG C5   C5   C 0 1 N N N 27.657 23.876 68.604 1.020   -2.010 -0.068 C5   MPG 4  
MPG C6   C6   C 0 1 N N N 27.594 23.423 70.054 -0.387  -1.614 -0.521 C6   MPG 5  
MPG C7   C7   C 0 1 N N N 27.875 24.591 70.990 -1.376  -2.715 -0.134 C7   MPG 6  
MPG C8   C8   C 0 1 N N N 27.812 24.172 72.459 -2.783  -2.319 -0.587 C8   MPG 7  
MPG C9   C9   C 0 1 N N N 28.036 25.384 73.349 -3.758  -3.403 -0.205 C9   MPG 8  
MPG C10  C10  C 0 1 N N N 28.201 25.423 74.686 -4.839  -3.103 0.471  C10  MPG 9  
MPG C11  C11  C 0 1 N N N 28.212 24.265 75.683 -5.196  -1.661 0.721  C11  MPG 10 
MPG C12  C12  C 0 1 N N N 28.435 24.799 77.089 -6.627  -1.400 0.246  C12  MPG 11 
MPG C13  C13  C 0 1 N N N 28.400 23.727 78.174 -6.989  0.065  0.499  C13  MPG 12 
MPG C14  C14  C 0 1 N N N 28.728 24.414 79.492 -8.420  0.325  0.024  C14  MPG 13 
MPG C15  C15  C 0 1 N N N 28.619 23.531 80.724 -8.782  1.790  0.277  C15  MPG 14 
MPG C16  C16  C 0 1 N N N 28.928 24.410 81.927 -10.213 2.051  -0.198 C16  MPG 15 
MPG C17  C17  C 0 1 N N N 28.645 23.726 83.250 -10.576 3.516  0.055  C17  MPG 16 
MPG C18  C18  C 0 1 N N N 28.919 24.617 84.464 -12.007 3.776  -0.420 C18  MPG 17 
MPG O1   O1   O 0 1 N N N 27.143 20.981 63.141 6.751   0.444  -0.305 O1   MPG 18 
MPG C1   C1   C 0 1 N N N 27.456 22.165 63.853 5.812   -0.601 0.063  C1   MPG 19 
MPG CXD  CXD  C 0 1 N N R 27.577 21.170 60.760 9.070   1.291  -0.326 CXD  MPG 20 
MPG O2   O2   O 0 1 N N N 28.898 21.241 61.300 10.370  0.807  0.020  O2   MPG 21 
MPG C21  C21  C 0 1 N N N 27.339 22.362 59.834 8.781   2.576  0.451  C21  MPG 22 
MPG O3   O3   O 0 1 N N N 28.285 22.376 58.778 9.688   3.599  0.034  O3   MPG 23 
MPG O4   O4   O 0 1 N N N ?      ?      ?      8.369   -0.760 0.600  O4   MPG 24 
MPG CX3  CX3  C 0 1 N N N 26.534 21.170 61.876 8.038   0.250  0.024  CX3  MPG 25 
MPG H21C H21C H 0 0 N N N 27.985 21.163 65.647 4.396   -0.072 -1.472 H21C MPG 26 
MPG H22C H22C H 0 0 N N N 26.240 21.556 65.481 4.118   0.729  0.093  H22C MPG 27 
MPG H31C H31C H 0 0 N N N 28.448 23.567 66.056 3.704   -2.240 -0.485 H31C MPG 28 
MPG H32C H32C H 0 0 N N N 26.682 23.889 65.992 3.425   -1.438 1.079  H32C MPG 29 
MPG H41C H41C H 0 0 N N N 26.288 22.393 67.874 1.722   0.024  0.027  H41C MPG 30 
MPG H42C H42C H 0 0 N N N 28.012 21.886 67.881 2.000   -0.777 -1.538 H42C MPG 31 
MPG H51C H51C H 0 0 N N N 28.671 24.238 68.379 1.308   -2.944 -0.551 H51C MPG 32 
MPG H52C H52C H 0 0 N N N 26.934 24.690 68.445 1.029   -2.143 1.014  H52C MPG 33 
MPG H61C H61C H 0 0 N N N 26.591 23.023 70.265 -0.675  -0.680 -0.038 H61C MPG 34 
MPG H62C H62C H 0 0 N N N 28.345 22.637 70.221 -0.396  -1.482 -1.603 H62C MPG 35 
MPG H71C H71C H 0 0 N N N 28.879 24.985 70.775 -1.088  -3.649 -0.617 H71C MPG 36 
MPG H72C H72C H 0 0 N N N 27.127 25.377 70.812 -1.367  -2.847 0.948  H72C MPG 37 
MPG H81C H81C H 0 0 N N N 26.824 23.739 72.673 -3.071  -1.385 -0.104 H81C MPG 38 
MPG H82C H82C H 0 0 N N N 28.592 23.423 72.659 -2.792  -2.187 -1.669 H82C MPG 39 
MPG H9   H9   H 0 1 N N N 28.067 26.338 72.844 -3.565  -4.427 -0.489 H9   MPG 40 
MPG H10  H10  H 0 1 N N N 28.345 26.406 75.110 -5.474  -3.890 0.850  H10  MPG 41 
MPG H111 H111 H 0 0 N N N 27.247 23.738 75.641 -5.123  -1.448 1.787  H111 MPG 42 
MPG H112 H112 H 0 0 N N N 29.023 23.568 75.424 -4.508  -1.016 0.173  H112 MPG 43 
MPG H121 H121 H 0 0 N N N 29.419 25.290 77.120 -6.700  -1.613 -0.821 H121 MPG 44 
MPG H122 H122 H 0 0 N N N 27.649 25.537 77.307 -7.314  -2.045 0.793  H122 MPG 45 
MPG H131 H131 H 0 0 N N N 27.399 23.273 78.224 -6.916  0.278  1.565  H131 MPG 46 
MPG H132 H132 H 0 0 N N N 29.146 22.948 77.959 -6.301  0.709  -0.049 H132 MPG 47 
MPG H141 H141 H 0 0 N N N 29.760 24.790 79.433 -8.493  0.112  -1.043 H141 MPG 48 
MPG H142 H142 H 0 0 N N N 28.036 25.260 79.617 -9.108  -0.319 0.571  H142 MPG 49 
MPG H151 H151 H 0 0 N N N 27.602 23.121 80.807 -8.709  2.003  1.343  H151 MPG 50 
MPG H152 H152 H 0 0 N N N 29.343 22.705 80.663 -8.095  2.434  -0.271 H152 MPG 51 
MPG H161 H161 H 0 0 N N N 29.993 24.685 81.896 -10.286 1.838  -1.265 H161 MPG 52 
MPG H162 H162 H 0 0 N N N 28.312 25.319 81.864 -10.901 1.406  0.349  H162 MPG 53 
MPG H171 H171 H 0 0 N N N 27.587 23.427 83.269 -10.502 3.729  1.122  H171 MPG 54 
MPG H172 H172 H 0 0 N N N 29.281 22.831 83.323 -9.888  4.160  -0.492 H172 MPG 55 
MPG H181 H181 H 0 0 N N N 28.694 24.061 85.386 -12.265 4.820  -0.240 H181 MPG 56 
MPG H182 H182 H 0 0 N N N 29.977 24.918 84.467 -12.080 3.563  -1.487 H182 MPG 57 
MPG H183 H183 H 0 0 N N N 28.283 25.513 84.412 -12.694 3.132  0.127  H183 MPG 58 
MPG HX31 HX31 H 0 0 N N N 26.793 22.978 63.521 5.821   -0.733 1.145  HX31 MPG 59 
MPG HX32 HX32 H 0 0 N N N 28.503 22.443 63.660 6.100   -1.535 -0.420 HX32 MPG 60 
MPG HXD  HXD  H 0 1 N N N 27.462 20.245 60.175 9.031   1.496  -1.396 HXD  MPG 61 
MPG H2   H2   H 0 1 N N N 29.046 20.500 61.876 10.477  0.603  0.959  H2   MPG 62 
MPG H211 H211 H 0 0 N N N 26.326 22.293 59.410 7.758   2.897  0.256  H211 MPG 63 
MPG H212 H212 H 0 0 N N N 27.431 23.293 60.413 8.907   2.392  1.518  H212 MPG 64 
MPG H3   H3   H 0 1 N N N 28.120 23.123 58.215 9.562   4.444  0.486  H3   MPG 65 
# 
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 
MPG C2  C3   SING N N 1  
MPG C2  C1   SING N N 2  
MPG C3  C4   SING N N 3  
MPG C4  C5   SING N N 4  
MPG C5  C6   SING N N 5  
MPG C6  C7   SING N N 6  
MPG C7  C8   SING N N 7  
MPG C8  C9   SING N N 8  
MPG C9  C10  DOUB N Z 9  
MPG C10 C11  SING N N 10 
MPG C11 C12  SING N N 11 
MPG C12 C13  SING N N 12 
MPG C13 C14  SING N N 13 
MPG C14 C15  SING N N 14 
MPG C15 C16  SING N N 15 
MPG C16 C17  SING N N 16 
MPG C17 C18  SING N N 17 
MPG O1  C1   SING N N 18 
MPG O1  CX3  SING N N 19 
MPG CXD O2   SING N N 20 
MPG CXD C21  SING N N 21 
MPG CXD CX3  SING N N 22 
MPG C21 O3   SING N N 23 
MPG C2  H21C SING N N 24 
MPG C2  H22C SING N N 25 
MPG C3  H31C SING N N 26 
MPG C3  H32C SING N N 27 
MPG CX3 O4   DOUB N N 28 
MPG C4  H41C SING N N 29 
MPG C4  H42C SING N N 30 
MPG C5  H51C SING N N 31 
MPG C5  H52C SING N N 32 
MPG C6  H61C SING N N 33 
MPG C6  H62C SING N N 34 
MPG C7  H71C SING N N 35 
MPG C7  H72C SING N N 36 
MPG C8  H81C SING N N 37 
MPG C8  H82C SING N N 38 
MPG C9  H9   SING N N 39 
MPG C10 H10  SING N N 40 
MPG C11 H111 SING N N 41 
MPG C11 H112 SING N N 42 
MPG C12 H121 SING N N 43 
MPG C12 H122 SING N N 44 
MPG C13 H131 SING N N 45 
MPG C13 H132 SING N N 46 
MPG C14 H141 SING N N 47 
MPG C14 H142 SING N N 48 
MPG C15 H151 SING N N 49 
MPG C15 H152 SING N N 50 
MPG C16 H161 SING N N 51 
MPG C16 H162 SING N N 52 
MPG C17 H171 SING N N 53 
MPG C17 H172 SING N N 54 
MPG C18 H181 SING N N 55 
MPG C18 H182 SING N N 56 
MPG C18 H183 SING N N 57 
MPG C1  HX31 SING N N 58 
MPG C1  HX32 SING N N 59 
MPG CXD HXD  SING N N 60 
MPG O2  H2   SING N N 61 
MPG C21 H211 SING N N 62 
MPG C21 H212 SING N N 63 
MPG O3  H3   SING N N 64 
# 
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 
MPG InChI            InChI                1.03  "InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1" 
MPG InChIKey         InChI                1.03  JPJYKWFFJCWMPK-GDCKJWNLSA-N                                                                                                              
MPG SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC\C=C/CCCCCCCCOC(=O)[C@H](O)CO"                                                                                                  
MPG SMILES           CACTVS               3.385 "CCCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO"                                                                                                     
MPG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O"                                                                                                 
MPG SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCC=CCCCCCCCCOC(=O)C(CO)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 
MPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MPG "Create component"  2000-04-14 EBI  
MPG "Modify descriptor" 2011-06-04 RCSB 
MPG "Modify descriptor" 2016-01-21 EBI  
# 
