data_BOM # _chem_comp.id BOM _chem_comp.name "HEXADECA-10,12-DIEN-1-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H30 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BOMBYKOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 238.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BOM _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 1DQE _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 BOM O1 O1 O 0 1 N N N -0.591 54.272 28.241 0.499 -0.683 -9.215 O1 BOM 1 BOM C2 C2 C 0 1 N N N 0.327 55.318 28.244 0.863 0.054 -8.047 C2 BOM 2 BOM C4 C4 C 0 1 N N N 0.530 56.058 26.934 0.103 -0.495 -6.838 C4 BOM 3 BOM C7 C7 C 0 1 N N N 1.758 55.692 26.116 0.493 0.294 -5.587 C7 BOM 4 BOM C10 C10 C 0 1 N N N 1.414 55.364 24.664 -0.267 -0.255 -4.379 C10 BOM 5 BOM C13 C13 C 0 1 N N N 1.237 53.895 24.293 0.122 0.534 -3.128 C13 BOM 6 BOM C16 C16 C 0 1 N N N 0.974 53.671 22.810 -0.638 -0.014 -1.920 C16 BOM 7 BOM C19 C19 C 0 1 N N N -0.379 53.083 22.406 -0.248 0.775 -0.669 C19 BOM 8 BOM C22 C22 C 0 1 N N N -0.234 51.576 22.100 -1.009 0.225 0.538 C22 BOM 9 BOM C25 C25 C 0 1 N N N -1.564 50.819 22.095 -0.619 1.015 1.789 C25 BOM 10 BOM C28 C28 C 0 1 N N N -1.625 49.647 23.093 -1.368 0.474 2.979 C28 BOM 11 BOM C31 C31 C 0 1 N N N -0.931 49.781 24.247 -0.700 -0.018 4.016 C31 BOM 12 BOM C33 C33 C 0 1 N N N -0.811 48.896 25.351 -1.432 -0.547 5.178 C33 BOM 13 BOM C35 C35 C 0 1 N N N -0.102 49.032 26.473 -0.767 -0.941 6.259 C35 BOM 14 BOM C37 C37 C 0 1 N N N 0.779 50.134 26.966 0.720 -0.717 6.352 C37 BOM 15 BOM C39 C39 C 0 1 N N N 1.570 49.799 28.219 1.043 0.028 7.648 C39 BOM 16 BOM C42 C42 C 0 1 N N N 2.907 50.454 28.565 2.553 0.256 7.742 C42 BOM 17 BOM HO1 HO1 H 0 1 N N N -0.718 53.808 29.060 1.000 -0.306 -9.951 HO1 BOM 18 BOM H21 1H2 H 0 1 N N N 0.059 56.045 29.045 0.611 1.105 -8.187 H21 BOM 19 BOM H22 2H2 H 0 1 N N N 1.310 54.949 28.619 1.936 -0.042 -7.875 H22 BOM 20 BOM H41 1H4 H 0 1 N N N -0.382 55.951 26.302 0.355 -1.546 -6.698 H41 BOM 21 BOM H42 2H4 H 0 1 N N N 0.523 57.156 27.123 -0.969 -0.399 -7.009 H42 BOM 22 BOM H71 1H7 H 0 1 N N N 2.533 56.491 26.174 0.240 1.345 -5.728 H71 BOM 23 BOM H72 2H7 H 0 1 N N N 2.324 54.858 26.592 1.565 0.198 -5.416 H72 BOM 24 BOM H101 1H10 H 0 0 N N N 0.501 55.931 24.365 -0.015 -1.306 -4.238 H101 BOM 25 BOM H102 2H10 H 0 0 N N N 2.176 55.823 23.992 -1.339 -0.158 -4.550 H102 BOM 26 BOM H131 1H13 H 0 0 N N N 2.111 53.293 24.634 -0.130 1.585 -3.269 H131 BOM 27 BOM H132 2H13 H 0 0 N N N 0.436 53.425 24.911 1.194 0.438 -2.957 H132 BOM 28 BOM H161 1H16 H 0 0 N N N 1.137 54.627 22.260 -0.386 -1.065 -1.779 H161 BOM 29 BOM H162 2H16 H 0 0 N N N 1.789 53.041 22.384 -1.710 0.081 -2.091 H162 BOM 30 BOM H191 1H19 H 0 0 N N N -1.164 53.279 23.172 -0.501 1.826 -0.810 H191 BOM 31 BOM H192 2H19 H 0 0 N N N -0.838 53.638 21.555 0.823 0.678 -0.498 H192 BOM 32 BOM H221 1H22 H 0 0 N N N 0.311 51.420 21.139 -0.757 -0.825 0.679 H221 BOM 33 BOM H222 2H22 H 0 0 N N N 0.487 51.099 22.803 -2.081 0.322 0.367 H222 BOM 34 BOM H251 1H25 H 0 0 N N N -2.413 51.520 22.264 -0.871 2.066 1.648 H251 BOM 35 BOM H252 2H25 H 0 0 N N N -1.810 50.468 21.065 0.452 0.919 1.960 H252 BOM 36 BOM H281 1H28 H 0 0 N N N -2.174 48.697 22.979 -2.448 0.486 2.989 H281 BOM 37 BOM H311 1H31 H 0 0 N N N -0.390 50.741 24.294 0.379 -0.031 4.007 H311 BOM 38 BOM H331 1H33 H 0 0 N N N -1.362 47.940 25.334 -2.510 -0.615 5.153 H331 BOM 39 BOM H351 1H35 H 0 0 N N N -0.264 48.117 27.068 -1.292 -1.422 7.071 H351 BOM 40 BOM H371 1H37 H 0 0 N N N 1.464 50.474 26.154 1.052 -0.125 5.499 H371 BOM 41 BOM H372 2H37 H 0 0 N N N 0.185 51.065 27.119 1.233 -1.679 6.348 H372 BOM 42 BOM H391 1H39 H 0 0 N N N 0.891 49.949 29.090 0.711 -0.563 8.500 H391 BOM 43 BOM H392 2H39 H 0 0 N N N 1.728 48.695 28.226 0.530 0.990 7.651 H392 BOM 44 BOM H421 1H42 H 0 0 N N N 3.487 50.208 29.484 2.784 0.787 8.665 H421 BOM 45 BOM H422 2H42 H 0 0 N N N 3.586 50.303 27.693 3.066 -0.705 7.738 H422 BOM 46 BOM H423 3H42 H 0 0 N N N 2.748 51.557 28.557 2.885 0.848 6.889 H423 BOM 47 # # 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 BOM O1 C2 SING N N 1 BOM O1 HO1 SING N N 2 BOM C2 C4 SING N N 3 BOM C2 H21 SING N N 4 BOM C2 H22 SING N N 5 BOM C4 C7 SING N N 6 BOM C4 H41 SING N N 7 BOM C4 H42 SING N N 8 BOM C7 C10 SING N N 9 BOM C7 H71 SING N N 10 BOM C7 H72 SING N N 11 BOM C10 C13 SING N N 12 BOM C10 H101 SING N N 13 BOM C10 H102 SING N N 14 BOM C13 C16 SING N N 15 BOM C13 H131 SING N N 16 BOM C13 H132 SING N N 17 BOM C16 C19 SING N N 18 BOM C16 H161 SING N N 19 BOM C16 H162 SING N N 20 BOM C19 C22 SING N N 21 BOM C19 H191 SING N N 22 BOM C19 H192 SING N N 23 BOM C22 C25 SING N N 24 BOM C22 H221 SING N N 25 BOM C22 H222 SING N N 26 BOM C25 C28 SING N N 27 BOM C25 H251 SING N N 28 BOM C25 H252 SING N N 29 BOM C28 C31 DOUB N E 30 BOM C28 H281 SING N N 31 BOM C31 C33 SING N N 32 BOM C31 H311 SING N N 33 BOM C33 C35 DOUB N Z 34 BOM C33 H331 SING N N 35 BOM C35 C37 SING N N 36 BOM C35 H351 SING N N 37 BOM C37 C39 SING N N 38 BOM C37 H371 SING N N 39 BOM C37 H372 SING N N 40 BOM C39 C42 SING N N 41 BOM C39 H391 SING N N 42 BOM C39 H392 SING N N 43 BOM C42 H421 SING N N 44 BOM C42 H422 SING N N 45 BOM C42 H423 SING N N 46 # # 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 BOM SMILES ACDLabs 10.04 OCCCCCCCCC\C=C\C=C/CCC BOM SMILES_CANONICAL CACTVS 3.341 CCC\C=C/C=C/CCCCCCCCCO BOM SMILES CACTVS 3.341 CCCC=CC=CCCCCCCCCCO BOM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC\C=C/C=C/CCCCCCCCCO BOM SMILES "OpenEye OEToolkits" 1.5.0 CCCC=CC=CCCCCCCCCCO BOM InChI InChI 1.03 "InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+" BOM InChIKey InChI 1.03 CIVIWCVVOFNUST-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 BOM "SYSTEMATIC NAME" ACDLabs 10.04 "(10E,12Z)-hexadeca-10,12-dien-1-ol" BOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(10E,12Z)-hexadeca-10,12-dien-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BOM "Create component" 2000-01-14 RCSB BOM "Modify descriptor" 2011-06-04 RCSB BOM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BOM _pdbx_chem_comp_synonyms.name BOMBYKOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##