data_9HO
# 
_chem_comp.id                                    9HO 
_chem_comp.name                                  "(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H32 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        296.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9HO 
_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        2VSR 
_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 
9HO O2   O2   O 0 1 N N N 17.770 18.286 20.027 8.449  -1.750 0.612  O2   9HO 1  
9HO C1   C1   C 0 1 N N N 18.993 18.455 19.831 8.625  -0.896 -0.224 C1   9HO 2  
9HO O1   O1   O 0 1 N N N 19.872 18.044 20.620 9.843  -0.720 -0.759 O1   9HO 3  
9HO C2   C2   C 0 1 N N N 19.429 19.188 18.586 7.474  -0.031 -0.671 C2   9HO 4  
9HO C3   C3   C 0 1 N N N 18.963 18.420 17.355 6.207  -0.439 0.083  C3   9HO 5  
9HO C4   C4   C 0 1 N N N 19.706 17.096 17.223 5.039  0.439  -0.370 C4   9HO 6  
9HO C5   C5   C 0 1 N N N 19.396 16.427 15.889 3.771  0.031  0.384  C5   9HO 7  
9HO C6   C6   C 0 1 N N N 17.893 16.276 15.690 2.603  0.909  -0.070 C6   9HO 8  
9HO C7   C7   C 0 1 N N N 17.517 16.446 14.223 1.336  0.501  0.684  C7   9HO 9  
9HO C8   C8   C 0 1 N N N 16.101 15.947 13.961 0.168  1.379  0.230  C8   9HO 10 
9HO C9   C9   C 0 1 N N S 15.388 16.834 12.947 -1.099 0.971  0.985  C9   9HO 11 
9HO C10  C10  C 0 1 N N N 15.932 16.557 11.566 -2.220 1.913  0.629  C10  9HO 12 
9HO C11  C11  C 0 1 N N N 17.135 17.009 11.223 -3.366 1.434  0.157  C11  9HO 13 
9HO C12  C12  C 0 1 N N N 17.661 16.741 9.887  -4.461 2.354  -0.190 C12  9HO 14 
9HO C13  C13  C 0 1 N N N 18.700 17.435 9.430  -5.571 1.885  -0.750 C13  9HO 15 
9HO C14  C14  C 0 1 N N N 19.334 18.500 10.292 -5.767 0.399  -0.902 C14  9HO 16 
9HO C15  C15  C 0 1 N N N 20.851 18.375 10.220 -7.100 -0.007 -0.270 C15  9HO 17 
9HO C16  C16  C 0 1 N N N 21.529 19.442 11.071 -7.299 -1.516 -0.425 C16  9HO 18 
9HO C17  C17  C 0 1 N N N 23.027 19.186 11.178 -8.632 -1.922 0.208  C17  9HO 19 
9HO C18  C18  C 0 1 N N N 23.718 20.311 11.917 -8.832 -3.431 0.053  C18  9HO 20 
9HO O3   O3   O 0 1 N N N 13.984 16.555 12.972 -1.463 -0.361 0.619  O3   9HO 21 
9HO H1   H1   H 0 1 N N N 19.459 17.605 21.354 10.549 -1.301 -0.443 H1   9HO 22 
9HO H12C H12C H 0 0 N N N 18.986 20.195 18.579 7.702  1.014  -0.461 H12C 9HO 23 
9HO H22C H22C H 0 0 N N N 20.526 19.270 18.574 7.317  -0.161 -1.742 H22C 9HO 24 
9HO H13C H13C H 0 0 N N N 17.886 18.218 17.447 5.979  -1.484 -0.127 H13C 9HO 25 
9HO H23C H23C H 0 0 N N N 19.169 19.029 16.462 6.364  -0.309 1.154  H23C 9HO 26 
9HO H14C H14C H 0 0 N N N 20.788 17.285 17.285 5.266  1.484  -0.161 H14C 9HO 27 
9HO H24C H24C H 0 0 N N N 19.382 16.428 18.035 4.881  0.309  -1.441 H24C 9HO 28 
9HO H15C H15C H 0 0 N N N 19.804 17.045 15.076 3.544  -1.014 0.174  H15C 9HO 29 
9HO H25C H25C H 0 0 N N N 19.853 15.427 15.883 3.929  0.161  1.455  H25C 9HO 30 
9HO H16C H16C H 0 0 N N N 17.587 15.273 16.024 2.831  1.954  0.140  H16C 9HO 31 
9HO H26C H26C H 0 0 N N N 17.381 17.053 16.276 2.446  0.779  -1.141 H26C 9HO 32 
9HO H17C H17C H 0 0 N N N 17.575 17.513 13.960 1.108  -0.544 0.474  H17C 9HO 33 
9HO H27C H27C H 0 0 N N N 18.216 15.857 13.611 1.493  0.631  1.755  H27C 9HO 34 
9HO H18C H18C H 0 0 N N N 16.151 14.921 13.566 0.395  2.424  0.440  H18C 9HO 35 
9HO H28C H28C H 0 0 N N N 15.539 15.972 14.906 0.011  1.249  -0.840 H28C 9HO 36 
9HO H9   H9   H 0 1 N N N 15.556 17.891 13.202 -0.914 1.016  2.058  H9   9HO 37 
9HO H10  H10  H 0 1 N N N 15.345 15.992 10.857 -2.093 2.978  0.759  H10  9HO 38 
9HO H3   H3   H 0 1 N N N 13.689 16.493 13.873 -1.644 -0.475 -0.324 H3   9HO 39 
9HO H11  H11  H 0 1 N N N 17.722 17.574 11.932 -3.494 0.370  0.028  H11  9HO 40 
9HO H12  H12  H 0 1 N N N 17.207 15.980 9.270  -4.362 3.411  0.011  H12  9HO 41 
9HO H13  H13  H 0 1 N N N 19.090 17.237 8.443  -6.332 2.569  -1.095 H13  9HO 42 
9HO H114 H114 H 0 0 N N N 19.030 19.493 9.930  -5.774 0.140  -1.961 H114 9HO 43 
9HO H214 H214 H 0 0 N N N 19.005 18.373 11.334 -4.953 -0.128 -0.405 H214 9HO 44 
9HO H115 H115 H 0 0 N N N 21.146 17.382 10.591 -7.093 0.251  0.789  H115 9HO 45 
9HO H215 H215 H 0 0 N N N 21.165 18.509 9.174  -7.914 0.520  -0.767 H215 9HO 46 
9HO H116 H116 H 0 0 N N N 21.367 20.426 10.606 -7.306 -1.775 -1.484 H116 9HO 47 
9HO H216 H216 H 0 0 N N N 21.095 19.413 12.081 -6.485 -2.043 0.072  H216 9HO 48 
9HO H117 H117 H 0 0 N N N 23.191 18.246 11.725 -8.625 -1.664 1.267  H117 9HO 49 
9HO H217 H217 H 0 0 N N N 23.446 19.123 10.163 -9.446 -1.395 -0.289 H217 9HO 50 
9HO H118 H118 H 0 0 N N N 23.886 20.015 12.963 -9.781 -3.720 0.504  H118 9HO 51 
9HO H218 H218 H 0 0 N N N 24.684 20.525 11.437 -8.839 -3.690 -1.006 H218 9HO 52 
9HO H318 H318 H 0 0 N N N 23.086 21.211 11.888 -8.017 -3.958 0.550  H318 9HO 53 
# 
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 
9HO O2  C1   DOUB N N 1  
9HO C1  O1   SING N N 2  
9HO C1  C2   SING N N 3  
9HO C2  C3   SING N N 4  
9HO C3  C4   SING N N 5  
9HO C4  C5   SING N N 6  
9HO C5  C6   SING N N 7  
9HO C6  C7   SING N N 8  
9HO C7  C8   SING N N 9  
9HO C8  C9   SING N N 10 
9HO C9  C10  SING N N 11 
9HO C9  O3   SING N N 12 
9HO C10 C11  DOUB N N 13 
9HO C11 C12  SING N N 14 
9HO C12 C13  DOUB N N 15 
9HO C13 C14  SING N N 16 
9HO C14 C15  SING N N 17 
9HO C15 C16  SING N N 18 
9HO C16 C17  SING N N 19 
9HO C17 C18  SING N N 20 
9HO O1  H1   SING N N 21 
9HO C2  H12C SING N N 22 
9HO C2  H22C SING N N 23 
9HO C3  H13C SING N N 24 
9HO C3  H23C SING N N 25 
9HO C4  H14C SING N N 26 
9HO C4  H24C SING N N 27 
9HO C5  H15C SING N N 28 
9HO C5  H25C SING N E 29 
9HO C6  H16C SING N N 30 
9HO C6  H26C SING N N 31 
9HO C7  H17C SING N N 32 
9HO C7  H27C SING N Z 33 
9HO C8  H18C SING N N 34 
9HO C8  H28C SING N N 35 
9HO C9  H9   SING N N 36 
9HO C10 H10  SING N N 37 
9HO O3  H3   SING N N 38 
9HO C11 H11  SING N N 39 
9HO C12 H12  SING N N 40 
9HO C13 H13  SING N N 41 
9HO C14 H114 SING N N 42 
9HO C14 H214 SING N N 43 
9HO C15 H115 SING N N 44 
9HO C15 H215 SING N N 45 
9HO C16 H116 SING N N 46 
9HO C16 H216 SING N N 47 
9HO C17 H117 SING N N 48 
9HO C17 H217 SING N N 49 
9HO C18 H118 SING N N 50 
9HO C18 H218 SING N N 51 
9HO C18 H318 SING N N 52 
# 
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 
9HO SMILES           ACDLabs              10.04 O=C(O)CCCCCCCC(O)\C=C\C=C/CCCCC                                                                                                                                 
9HO InChI            InChI                1.02b InChI=1/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/f/h20H 
9HO InChIKey         InChI                1.02b NPDSHTNEKLQQIJ-PUGXCXPXDH                                                                                                                                       
9HO SMILES_CANONICAL CACTVS               3.341 CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O                                                                                                                            
9HO SMILES           CACTVS               3.341 CCCCCC=CC=C[CH](O)CCCCCCCC(O)=O                                                                                                                                 
9HO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C/C=C/[C@H](CCCCCCCC(=O)O)O                                                                                                                             
9HO SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CC=CC(CCCCCCCC(=O)O)O                                                                                                                                    
# 
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 
9HO "SYSTEMATIC NAME" ACDLabs              10.04 "(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid" 
9HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid" 
# 
