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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b CIVIWCVVOFNUST-SCFJQAPRBG                                                                     
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                                                                           
# 
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 
# 
