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 #