data_78M # _chem_comp.id 78M _chem_comp.name "(2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H34 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "7.8 MONOACYLGLYCEROL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 314.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78M _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 4AFK _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 78M O21 O21 O 0 1 N N N 3.105 13.895 18.234 9.784 1.744 -0.255 O21 78M 1 78M C20 C20 C 0 1 N N N 2.564 14.947 19.053 8.850 0.760 0.194 C20 78M 2 78M C18 C18 C 0 1 N N S 3.468 15.173 20.263 7.433 1.190 -0.188 C18 78M 3 78M O19 O19 O 0 1 N N N 3.780 13.899 20.824 7.091 2.385 0.517 O19 78M 4 78M C17 C17 C 0 1 N N N 2.787 16.018 21.338 6.446 0.080 0.180 C17 78M 5 78M O2 O2 O 0 1 N N N 3.707 16.178 22.413 5.119 0.437 -0.289 O2 78M 6 78M C1 C1 C 0 1 N N N 3.305 16.326 23.806 4.130 -0.437 -0.043 C1 78M 7 78M O1 O1 O 0 1 N N N 4.035 16.945 24.554 4.366 -1.467 0.544 O1 78M 8 78M C2 C2 C 0 1 N N N 2.038 15.713 24.352 2.727 -0.135 -0.500 C2 78M 9 78M C3 C3 C 0 1 N N N 2.388 14.556 25.295 1.801 -1.284 -0.098 C3 78M 10 78M C4 C4 C 0 1 N N N 3.309 14.917 26.466 0.375 -0.977 -0.562 C4 78M 11 78M C5 C5 C 0 1 N N N 3.252 13.836 27.551 -0.551 -2.127 -0.160 C5 78M 12 78M C6 C6 C 0 1 N N N 4.386 13.929 28.566 -1.976 -1.820 -0.624 C6 78M 13 78M C7 C7 C 0 1 N N N 5.624 13.276 28.009 -2.888 -2.952 -0.228 C7 78M 14 78M C8 C8 C 0 1 N N N 6.753 13.299 28.709 -3.987 -2.705 0.440 C8 78M 15 78M C9 C9 C 0 1 N N N 6.772 13.951 30.069 -4.428 -1.281 0.665 C9 78M 16 78M C10 C10 C 0 1 N N N 8.132 14.581 30.347 -5.869 -1.111 0.182 C10 78M 17 78M C11 C11 C 0 1 N N N 8.147 16.034 29.901 -6.317 0.334 0.410 C11 78M 18 78M C12 C12 C 0 1 N N N 8.975 16.907 30.835 -7.758 0.504 -0.074 C12 78M 19 78M C13 C13 C 0 1 N N N 8.222 17.246 32.116 -8.206 1.949 0.155 C13 78M 20 78M C15 C15 C 0 1 N N N 8.642 18.916 33.955 -10.094 3.565 -0.100 C15 78M 21 78M C14 C14 C 0 1 N N N 8.377 18.725 32.472 -9.647 2.120 -0.329 C14 78M 22 78M H21 H21 H 0 1 N N N 2.541 13.756 17.482 10.705 1.536 -0.046 H21 78M 23 78M H201 H201 H 0 0 N N N 2.503 15.874 18.464 9.078 -0.198 -0.274 H201 78M 24 78M H202 H202 H 0 0 N N N 1.558 14.663 19.396 8.920 0.660 1.277 H202 78M 25 78M H18 H18 H 0 1 N N N 4.386 15.683 19.935 7.386 1.376 -1.261 H18 78M 26 78M H19 H19 H 0 1 N N N 4.343 14.015 21.580 7.112 2.293 1.480 H19 78M 27 78M H171 H171 H 0 0 N N N 2.518 17.002 20.926 6.758 -0.854 -0.288 H171 78M 28 78M H172 H172 H 0 0 N N N 1.879 15.509 21.695 6.427 -0.045 1.263 H172 78M 29 78M H21C H21C H 0 0 N N N 1.471 16.477 24.905 2.384 0.789 -0.034 H21C 78M 30 78M H22C H22C H 0 0 N N N 1.427 15.334 23.519 2.714 -0.020 -1.584 H22C 78M 31 78M H31C H31C H 0 0 N N N 1.449 14.161 25.711 2.144 -2.208 -0.565 H31C 78M 32 78M H32C H32C H 0 0 N N N 2.884 13.773 24.702 1.813 -1.399 0.986 H32C 78M 33 78M H41C H41C H 0 0 N N N 4.342 15.007 26.099 0.032 -0.054 -0.095 H41C 78M 34 78M H42C H42C H 0 0 N N N 2.988 15.877 26.896 0.363 -0.863 -1.646 H42C 78M 35 78M H51C H51C H 0 0 N N N 2.296 13.932 28.087 -0.207 -3.050 -0.627 H51C 78M 36 78M H52C H52C H 0 0 N N N 3.302 12.851 27.064 -0.538 -2.241 0.924 H52C 78M 37 78M H61C H61C H 0 0 N N N 4.597 14.987 28.782 -2.319 -0.897 -0.157 H61C 78M 38 78M H62C H62C H 0 0 N N N 4.089 13.417 29.493 -1.988 -1.706 -1.708 H62C 78M 39 78M H7 H7 H 0 1 N N N 5.594 12.791 27.044 -2.635 -3.968 -0.494 H7 78M 40 78M H8 H8 H 0 1 N N N 7.651 12.854 28.307 -4.578 -3.521 0.830 H8 78M 41 78M H91C H91C H 0 0 N N N 5.998 14.732 30.106 -4.372 -1.047 1.729 H91C 78M 42 78M H92C H92C H 0 0 N N N 6.563 13.191 30.836 -3.776 -0.607 0.110 H92C 78M 43 78M H101 H101 H 0 0 N N N 8.340 14.531 31.426 -5.926 -1.345 -0.881 H101 78M 44 78M H102 H102 H 0 0 N N N 8.907 14.026 29.798 -6.521 -1.785 0.737 H102 78M 45 78M H111 H111 H 0 0 N N N 8.575 16.091 28.889 -6.260 0.568 1.473 H111 78M 46 78M H112 H112 H 0 0 N N N 7.114 16.411 29.884 -5.665 1.008 -0.145 H112 78M 47 78M H121 H121 H 0 0 N N N 9.899 16.370 31.097 -7.815 0.270 -1.137 H121 78M 48 78M H122 H122 H 0 0 N N N 9.230 17.842 30.315 -8.410 -0.170 0.482 H122 78M 49 78M H131 H131 H 0 0 N N N 7.155 17.020 31.975 -8.149 2.184 1.218 H131 78M 50 78M H132 H132 H 0 0 N N N 8.621 16.635 32.939 -7.554 2.624 -0.401 H132 78M 51 78M H151 H151 H 0 0 N N N 8.748 19.989 34.174 -10.038 3.799 0.963 H151 78M 52 78M H152 H152 H 0 0 N N N 7.802 18.505 34.533 -9.443 4.239 -0.656 H152 78M 53 78M H153 H153 H 0 0 N N N 9.569 18.392 34.232 -11.121 3.686 -0.445 H153 78M 54 78M H141 H141 H 0 0 N N N 7.452 19.256 32.203 -9.703 1.886 -1.392 H141 78M 55 78M H142 H142 H 0 0 N N N 9.219 19.143 31.902 -10.299 1.446 0.227 H142 78M 56 # # 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 78M O21 C20 SING N N 1 78M C20 C18 SING N N 2 78M C18 O19 SING N N 3 78M C18 C17 SING N N 4 78M C17 O2 SING N N 5 78M O2 C1 SING N N 6 78M C1 O1 DOUB N N 7 78M C1 C2 SING N N 8 78M C2 C3 SING N N 9 78M C3 C4 SING N N 10 78M C4 C5 SING N N 11 78M C5 C6 SING N N 12 78M C6 C7 SING N N 13 78M C7 C8 DOUB N Z 14 78M C8 C9 SING N N 15 78M C9 C10 SING N N 16 78M C10 C11 SING N N 17 78M C11 C12 SING N N 18 78M C12 C13 SING N N 19 78M C15 C14 SING N N 20 78M C13 C14 SING N N 21 78M O21 H21 SING N N 22 78M C20 H201 SING N N 23 78M C20 H202 SING N N 24 78M C18 H18 SING N N 25 78M O19 H19 SING N N 26 78M C17 H171 SING N N 27 78M C17 H172 SING N N 28 78M C2 H21C SING N N 29 78M C2 H22C SING N N 30 78M C3 H31C SING N N 31 78M C3 H32C SING N N 32 78M C4 H41C SING N N 33 78M C4 H42C SING N N 34 78M C5 H51C SING N N 35 78M C5 H52C SING N N 36 78M C6 H61C SING N N 37 78M C6 H62C SING N N 38 78M C7 H7 SING N N 39 78M C8 H8 SING N N 40 78M C9 H91C SING N N 41 78M C9 H92C SING N N 42 78M C10 H101 SING N N 43 78M C10 H102 SING N N 44 78M C11 H111 SING N N 45 78M C11 H112 SING N N 46 78M C12 H121 SING N N 47 78M C12 H122 SING N N 48 78M C13 H131 SING N N 49 78M C13 H132 SING N N 50 78M C15 H151 SING N N 51 78M C15 H152 SING N N 52 78M C15 H153 SING N N 53 78M C14 H141 SING N N 54 78M C14 H142 SING N N 55 # # 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 78M SMILES ACDLabs 12.01 "O=C(OCC(O)CO)CCCCC\C=C/CCCCCCC" 78M SMILES_CANONICAL CACTVS 3.370 "CCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO" 78M SMILES CACTVS 3.370 "CCCCCCCC=CCCCCCC(=O)OC[CH](O)CO" 78M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCC/C=C\CCCCCC(=O)OC[C@H](CO)O" 78M SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCC=CCCCCCC(=O)OCC(CO)O" 78M InChI InChI 1.03 "InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m0/s1" 78M InChIKey InChI 1.03 BJMLBVHMHXYQFS-JJEJIETFSA-N # # 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 78M "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate" 78M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-2,3-bis(oxidanyl)propyl] (Z)-pentadec-7-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 78M "Create component" 2012-01-19 EBI 78M "Initial release" 2013-02-01 RCSB 78M "Other modification" 2014-05-09 EBI 78M "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 78M _pdbx_chem_comp_synonyms.name "7.8 MONOACYLGLYCEROL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##