data_B7M # _chem_comp.id B7M _chem_comp.name "(10E,12Z)-hexadeca-10,12-dienal" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C16 H28 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 236.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7M _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 2WCH _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 B7M O O O 0 1 N N N 10.966 -3.088 18.394 -8.828 -1.420 0.554 O B7M 1 B7M C16 C16 C 0 1 N N N 9.834 -3.609 18.281 -8.146 -0.664 -0.095 C16 B7M 2 B7M C15 C15 C 0 1 N N N 9.574 -4.597 17.148 -6.941 -0.010 0.532 C15 B7M 3 B7M C14 C14 C 0 1 N N N 8.342 -5.478 17.346 -5.702 -0.303 -0.317 C14 B7M 4 B7M C13 C13 C 0 1 N N N 8.410 -6.714 16.444 -4.479 0.360 0.319 C13 B7M 5 B7M C12 C12 C 0 1 N N N 7.250 -6.846 15.459 -3.241 0.067 -0.530 C12 B7M 6 B7M C11 C11 C 0 1 N N N 7.106 -8.228 14.836 -2.018 0.730 0.106 C11 B7M 7 B7M C10 C10 C 0 1 N N N 5.916 -8.326 13.876 -0.779 0.437 -0.743 C10 B7M 8 B7M C9 C9 C 0 1 N N N 5.293 -9.718 13.894 0.444 1.100 -0.107 C9 B7M 9 B7M C8 C8 C 0 1 N N N 3.756 -9.838 13.839 1.683 0.806 -0.956 C8 B7M 10 B7M C7 C7 C 0 1 N N N 2.930 -8.575 14.064 2.887 1.460 -0.329 C7 B7M 11 B7M C6 C6 C 0 1 N N N 2.874 -8.014 15.279 3.960 0.733 -0.034 C6 B7M 12 B7M C5 C5 C 0 1 N N N 2.102 -6.814 15.586 5.136 1.371 0.578 C5 B7M 13 B7M C4 C4 C 0 1 N N N 2.621 -5.590 15.710 6.170 0.630 0.959 C4 B7M 14 B7M C3 C3 C 0 1 N N N 4.086 -5.277 15.525 6.200 -0.843 0.641 C3 B7M 15 B7M C2 C2 C 0 1 N N N 4.694 -4.804 16.830 7.500 -1.180 -0.092 C2 B7M 16 B7M C1 C1 C 0 1 N N N 5.166 -3.366 16.726 7.531 -2.675 -0.414 C1 B7M 17 B7M H151 H151 H 0 0 N N N 9.429 -4.019 16.223 -7.098 1.067 0.584 H151 B7M 18 B7M H152 H152 H 0 0 N N N 10.442 -5.272 17.112 -6.795 -0.405 1.537 H152 B7M 19 B7M H141 H141 H 0 0 N N N 8.297 -5.802 18.396 -5.545 -1.381 -0.370 H141 B7M 20 B7M H142 H142 H 0 0 N N N 7.445 -4.897 17.084 -5.849 0.092 -1.322 H142 B7M 21 B7M H131 H131 H 0 0 N N N 9.341 -6.654 15.861 -4.637 1.437 0.371 H131 B7M 22 B7M H132 H132 H 0 0 N N N 8.362 -7.591 17.107 -4.333 -0.035 1.324 H132 B7M 23 B7M H121 H121 H 0 0 N N N 6.320 -6.622 16.002 -3.083 -1.011 -0.583 H121 B7M 24 B7M H122 H122 H 0 0 N N N 7.454 -6.147 14.634 -3.387 0.462 -1.535 H122 B7M 25 B7M H111 H111 H 0 0 N N N 8.024 -8.452 14.274 -2.175 1.807 0.159 H111 B7M 26 B7M H112 H112 H 0 0 N N N 6.935 -8.945 15.653 -1.871 0.335 1.111 H112 B7M 27 B7M H101 H101 H 0 0 N N N 5.154 -7.593 14.181 -0.622 -0.641 -0.795 H101 B7M 28 B7M H102 H102 H 0 0 N N N 6.277 -8.123 12.857 -0.925 0.832 -1.748 H102 B7M 29 B7M H91C H91C H 0 0 N N N 5.681 -10.246 13.010 0.287 2.177 -0.054 H91C B7M 30 B7M H92C H92C H 0 0 N N N 5.565 -10.128 14.878 0.590 0.705 0.898 H92C B7M 31 B7M H81C H81C H 0 0 N N N 3.503 -10.207 12.834 1.840 -0.271 -1.008 H81C B7M 32 B7M H82C H82C H 0 0 N N N 3.496 -10.496 14.681 1.536 1.202 -1.961 H82C B7M 33 B7M H7 H7 H 0 1 N N N 2.389 -8.132 13.241 2.879 2.520 -0.120 H7 B7M 34 B7M H6 H6 H 0 1 N N N 3.433 -8.477 16.079 3.968 -0.327 -0.243 H6 B7M 35 B7M H5 H5 H 0 1 N N N 1.036 -6.924 15.722 5.158 2.442 0.716 H5 B7M 36 B7M H4 H4 H 0 1 N N N 1.954 -4.777 15.957 6.990 1.083 1.497 H4 B7M 37 B7M H31C H31C H 0 0 N N N 4.610 -6.185 15.191 6.146 -1.416 1.567 H31C B7M 38 B7M H32C H32C H 0 0 N N N 4.189 -4.480 14.773 5.350 -1.095 0.008 H32C B7M 39 B7M H21C H21C H 0 0 N N N 3.934 -4.873 17.623 7.554 -0.607 -1.018 H21C B7M 40 B7M H22C H22C H 0 0 N N N 5.561 -5.440 17.062 8.351 -0.928 0.542 H22C B7M 41 B7M H11C H11C H 0 0 N N N 5.280 -2.943 17.735 7.477 -3.248 0.511 H11C B7M 42 B7M H12C H12C H 0 0 N N N 6.134 -3.335 16.204 6.680 -2.928 -1.048 H12C B7M 43 B7M H13C H13C H 0 0 N N N 4.426 -2.777 16.164 8.457 -2.916 -0.937 H13C B7M 44 B7M HXT HXT H 0 1 N N N 9.048 -3.362 18.979 -8.397 -0.459 -1.125 HXT B7M 45 # 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 B7M O C16 DOUB N N 1 B7M C16 C15 SING N N 2 B7M C15 C14 SING N N 3 B7M C14 C13 SING N N 4 B7M C13 C12 SING N N 5 B7M C12 C11 SING N N 6 B7M C11 C10 SING N N 7 B7M C10 C9 SING N N 8 B7M C9 C8 SING N N 9 B7M C8 C7 SING N N 10 B7M C7 C6 DOUB N N 11 B7M C6 C5 SING N N 12 B7M C5 C4 DOUB N N 13 B7M C4 C3 SING N N 14 B7M C3 C2 SING N N 15 B7M C2 C1 SING N N 16 B7M C15 H151 SING N N 17 B7M C15 H152 SING N N 18 B7M C14 H141 SING N N 19 B7M C14 H142 SING N N 20 B7M C13 H131 SING N N 21 B7M C13 H132 SING N N 22 B7M C12 H121 SING N N 23 B7M C12 H122 SING N N 24 B7M C11 H111 SING N N 25 B7M C11 H112 SING N N 26 B7M C10 H101 SING N N 27 B7M C10 H102 SING N E 28 B7M C9 H91C SING N N 29 B7M C9 H92C SING N N 30 B7M C8 H81C SING N N 31 B7M C8 H82C SING N Z 32 B7M C7 H7 SING N N 33 B7M C6 H6 SING N N 34 B7M C5 H5 SING N N 35 B7M C4 H4 SING N N 36 B7M C3 H31C SING N N 37 B7M C3 H32C SING N N 38 B7M C2 H21C SING N N 39 B7M C2 H22C SING N N 40 B7M C1 H11C SING N N 41 B7M C1 H12C SING N N 42 B7M C1 H13C SING N N 43 B7M C16 HXT SING N N 44 # 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 B7M SMILES ACDLabs 10.04 O=CCCCCCCCC\C=C\C=C/CCC B7M SMILES_CANONICAL CACTVS 3.352 CCC\C=C/C=C/CCCCCCCCC=O B7M SMILES CACTVS 3.352 CCCC=CC=CCCCCCCCCC=O B7M SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CCC\C=C/C=C/CCCCCCCCC=O B7M SMILES "OpenEye OEToolkits" 1.6.1 CCCC=CC=CCCCCCCCCC=O B7M InChI InChI 1.03 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+ B7M InChIKey InChI 1.03 OSFASEAZCNYZBW-SCFJQAPRSA-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 B7M "SYSTEMATIC NAME" ACDLabs 10.04 "(10E,12Z)-hexadeca-10,12-dienal" B7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(10E,12Z)-hexadeca-10,12-dienal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B7M "Create component" 2009-03-12 EBI B7M "Modify descriptor" 2011-06-04 RCSB #