data_FOH
# 
_chem_comp.id                                    FOH 
_chem_comp.name                                  FARNESOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H26 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-08 
_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                        222.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FOH 
_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        1DGP 
_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 
FOH C1   C1   C 0 1 N N N 41.583 39.185 23.218 2.724  0.350  -4.186 C1   FOH 1  
FOH C2   C2   C 0 1 N N N 41.489 37.714 23.504 1.641  -0.320 -3.380 C2   FOH 2  
FOH C3   C3   C 0 1 N N N 42.804 36.950 23.567 1.980  -1.478 -2.478 C3   FOH 3  
FOH C4   C4   C 0 1 N N N 40.284 37.138 23.684 0.405  0.104  -3.464 C4   FOH 4  
FOH C5   C5   C 0 1 N N N 40.009 35.669 23.974 -0.654 -0.477 -2.564 C5   FOH 5  
FOH C6   C6   C 0 1 N N N 39.804 35.330 25.473 -1.360 0.651  -1.812 C6   FOH 6  
FOH C7   C7   C 0 1 N N N 39.178 33.977 25.802 -2.420 0.069  -0.911 C7   FOH 7  
FOH C8   C8   C 0 1 N N N 39.101 32.896 24.727 -3.795 -0.220 -1.456 C8   FOH 8  
FOH C9   C9   C 0 1 N N N 38.691 33.714 27.038 -2.145 -0.185 0.343  C9   FOH 9  
FOH C10  C10  C 0 1 N N N 38.689 34.676 28.233 -0.734 -0.038 0.850  C10  FOH 10 
FOH C11  C11  C 0 1 N N N 37.415 35.570 28.388 -0.708 0.965  2.005  C11  FOH 11 
FOH C12  C12  C 0 1 N N N 37.488 36.953 27.697 0.702  1.111  2.512  C12  FOH 12 
FOH C13  C13  C 0 1 N N N 38.425 38.023 28.253 1.646  2.080  1.846  C13  FOH 13 
FOH C14  C14  C 0 1 N N N 36.753 37.265 26.608 1.109  0.397  3.532  C14  FOH 14 
FOH C15  C15  C 0 1 N N N 35.756 36.372 25.878 0.226  -0.686 4.093  C15  FOH 15 
FOH O1   O1   O 0 1 N N N 34.462 36.701 26.365 1.011  -1.850 4.358  O1   FOH 16 
FOH H11  H11  H 0 1 N N N 40.619 39.744 23.171 2.787  1.401  -3.906 H11  FOH 17 
FOH H21  H21  H 0 1 N N N 42.263 39.668 23.957 3.679  -0.136 -3.987 H21  FOH 18 
FOH H31  H31  H 0 1 N N N 42.157 39.348 22.276 2.490  0.270  -5.247 H31  FOH 19 
FOH H13  H13  H 0 1 N N N 42.734 35.857 23.779 1.354  -2.333 -2.734 H13  FOH 20 
FOH H23  H23  H 0 1 N N N 43.378 37.113 22.625 3.029  -1.744 -2.608 H23  FOH 21 
FOH H33  H33  H 0 1 N N N 43.484 37.433 24.306 1.803  -1.195 -1.441 H33  FOH 22 
FOH H4   H4   H 0 1 N N N 39.491 37.899 23.590 0.144  0.871  -4.179 H4   FOH 23 
FOH H15  H15  H 0 1 N N N 39.138 35.313 23.374 -1.381 -1.024 -3.165 H15  FOH 24 
FOH H25  H25  H 0 1 N N N 40.815 35.032 23.540 -0.190 -1.156 -1.849 H25  FOH 25 
FOH H16  H16  H 0 1 N N N 40.774 35.430 26.012 -0.633 1.197  -1.211 H16  FOH 26 
FOH H26  H26  H 0 1 N N N 39.212 36.140 25.959 -1.824 1.330  -2.527 H26  FOH 27 
FOH H18  H18  H 0 1 N N N 38.643 31.907 24.967 -4.419 -0.634 -0.664 H18  FOH 28 
FOH H28  H28  H 0 1 N N N 38.581 33.319 23.835 -4.241 0.702  -1.825 H28  FOH 29 
FOH H38  H38  H 0 1 N N N 40.126 32.723 24.324 -3.719 -0.939 -2.272 H38  FOH 30 
FOH H9   H9   H 0 1 N N N 38.285 32.688 27.072 -2.930 -0.499 1.014  H9   FOH 31 
FOH H101 1H10 H 0 0 N N N 38.871 34.109 29.175 -0.371 -1.004 1.201  H101 FOH 32 
FOH H102 2H10 H 0 0 N N N 39.600 35.317 28.205 -0.093 0.318  0.044  H102 FOH 33 
FOH H111 1H11 H 0 0 N N N 36.513 35.014 28.038 -1.070 1.931  1.654  H111 FOH 34 
FOH H112 2H11 H 0 0 N N N 37.163 35.694 29.467 -1.349 0.608  2.811  H112 FOH 35 
FOH H133 3H13 H 0 0 N N N 38.477 39.019 27.755 2.613  2.047  2.347  H133 FOH 36 
FOH H132 2H13 H 0 0 N N N 38.189 38.176 29.332 1.770  1.804  0.799  H132 FOH 37 
FOH H131 1H13 H 0 0 N N N 39.454 37.599 28.310 1.237  3.088  1.910  H131 FOH 38 
FOH H14  H14  H 0 1 N N N 36.978 38.299 26.299 2.078  0.586  3.971  H14  FOH 39 
FOH H151 1H15 H 0 0 N N N 35.836 36.444 24.768 -0.232 -0.339 5.018  H151 FOH 40 
FOH H152 2H15 H 0 0 N N N 35.993 35.286 25.969 -0.552 -0.931 3.370  H152 FOH 41 
FOH HO1  HO1  H 0 1 N N N 33.840 36.144 25.910 0.410  -2.518 4.715  HO1  FOH 42 
# 
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 
FOH C1  C2   SING N N 1  
FOH C1  H11  SING N N 2  
FOH C1  H21  SING N N 3  
FOH C1  H31  SING N N 4  
FOH C2  C3   SING N N 5  
FOH C2  C4   DOUB N N 6  
FOH C3  H13  SING N N 7  
FOH C3  H23  SING N N 8  
FOH C3  H33  SING N N 9  
FOH C4  C5   SING N N 10 
FOH C4  H4   SING N N 11 
FOH C5  C6   SING N N 12 
FOH C5  H15  SING N N 13 
FOH C5  H25  SING N N 14 
FOH C6  C7   SING N N 15 
FOH C6  H16  SING N N 16 
FOH C6  H26  SING N N 17 
FOH C7  C8   SING N N 18 
FOH C7  C9   DOUB N Z 19 
FOH C8  H18  SING N N 20 
FOH C8  H28  SING N N 21 
FOH C8  H38  SING N N 22 
FOH C9  C10  SING N N 23 
FOH C9  H9   SING N N 24 
FOH C10 C11  SING N N 25 
FOH C10 H101 SING N N 26 
FOH C10 H102 SING N N 27 
FOH C11 C12  SING N N 28 
FOH C11 H111 SING N N 29 
FOH C11 H112 SING N N 30 
FOH C12 C13  SING N N 31 
FOH C12 C14  DOUB N Z 32 
FOH C13 H133 SING N N 33 
FOH C13 H132 SING N N 34 
FOH C13 H131 SING N N 35 
FOH C14 C15  SING N N 36 
FOH C14 H14  SING N N 37 
FOH C15 O1   SING N N 38 
FOH C15 H151 SING N N 39 
FOH C15 H152 SING N N 40 
FOH O1  HO1  SING N N 41 
# 
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 
FOH SMILES           ACDLabs              10.04 OC\C=C(/CC\C=C(/CC\C=C(/C)C)C)C                                                                       
FOH InChI            InChI                1.02b InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11- 
FOH InChIKey         InChI                1.02b CRDAMVZIKSXKFV-FBXUGWQNBV                                                                             
FOH SMILES_CANONICAL CACTVS               3.341 CC(C)=CCC\C(C)=C/CC\C(C)=C/CO                                                                         
FOH SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCO                                                                             
FOH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=CCC/C(=C\CC/C(=C\CO)/C)/C)C                                                                       
FOH SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CCCC(=CCCC(=CCO)C)C)C                                                                             
# 
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 
FOH "SYSTEMATIC NAME" ACDLabs              10.04 (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol 
FOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol 
# 
