data_13H
# 
_chem_comp.id                                    13H 
_chem_comp.name                                  "(9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-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                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      243 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        296.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     13H 
_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        2VST 
_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 
13H C18  C18  C 0 1 N N N 12.003 13.168 14.533 9.615  2.492  0.739  C18  13H 1  
13H C17  C17  C 0 1 N N N 12.442 14.604 14.347 8.260  2.480  0.029  C17  13H 2  
13H C16  C16  C 0 1 N N N 12.201 15.067 12.915 7.574  1.133  0.260  C16  13H 3  
13H C15  C15  C 0 1 N N N 13.251 16.084 12.486 6.219  1.121  -0.450 C15  13H 4  
13H C14  C14  C 0 1 N N N 12.857 16.757 11.176 5.533  -0.227 -0.219 C14  13H 5  
13H C13  C13  C 0 1 N N S 13.995 17.615 10.639 4.178  -0.238 -0.929 C13  13H 6  
13H O3   O3   O 0 1 N N N 13.492 18.501 9.633  3.317  0.732  -0.328 O3   13H 7  
13H C12  C12  C 0 1 N N N 15.057 16.725 10.039 3.557  -1.605 -0.805 C12  13H 8  
13H C11  C11  C 0 1 N N N 16.336 16.909 10.355 2.338  -1.738 -0.294 C11  13H 9  
13H C10  C10  C 0 1 N N N 17.362 16.048 9.775  1.732  -3.073 -0.173 C10  13H 10 
13H C9   C9   C 0 1 N N N 18.619 16.475 9.691  0.553  -3.216 0.423  C9   13H 11 
13H C8   C8   C 0 1 N N N 18.984 17.851 10.195 -0.227 -2.000 0.852  C8   13H 12 
13H C7   C7   C 0 1 N N N 19.720 18.615 9.101  -1.636 -2.062 0.258  C7   13H 13 
13H C6   C6   C 0 1 N N N 19.533 20.119 9.264  -2.428 -0.828 0.693  C6   13H 14 
13H C5   C5   C 0 1 N N N 18.205 20.572 8.670  -3.836 -0.890 0.100  C5   13H 15 
13H C4   C4   C 0 1 N N N 18.127 22.092 8.601  -4.629 0.344  0.535  C4   13H 16 
13H C3   C3   C 0 1 N N N 16.733 22.550 8.189  -6.037 0.282  -0.059 C3   13H 17 
13H C2   C2   C 0 1 N N N 15.659 21.719 8.881  -6.829 1.516  0.376  C2   13H 18 
13H C1   C1   C 0 1 N N N 14.300 22.117 8.357  -8.217 1.455  -0.209 C1   13H 19 
13H O1   O1   O 0 1 N N N 13.358 21.302 8.464  -9.095 2.439  0.041  O1   13H 20 
13H O2   O2   O 0 1 N N N 14.168 23.245 7.837  -8.539 0.520  -0.902 O2   13H 21 
13H H118 H118 H 0 0 N N N 11.896 12.686 13.550 9.466  2.338  1.808  H118 13H 22 
13H H218 H218 H 0 0 N N N 12.756 12.628 15.126 10.241 1.693  0.341  H218 13H 23 
13H H318 H318 H 0 0 N N N 11.037 13.145 15.059 10.104 3.452  0.575  H318 13H 24 
13H H117 H117 H 0 0 N N N 11.867 15.245 15.032 7.634  3.279  0.428  H117 13H 25 
13H H217 H217 H 0 0 N N N 13.518 14.673 14.562 8.408  2.634  -1.039 H217 13H 26 
13H H116 H116 H 0 0 N N N 12.252 14.196 12.245 8.200  0.334  -0.138 H116 13H 27 
13H H216 H216 H 0 0 N N N 11.210 15.541 12.861 7.425  0.979  1.329  H216 13H 28 
13H H115 H115 H 0 0 N N N 13.345 16.852 13.268 5.593  1.920  -0.051 H115 13H 29 
13H H215 H215 H 0 0 N N N 14.207 15.561 12.338 6.367  1.275  -1.518 H215 13H 30 
13H H114 H114 H 0 0 N N N 12.614 15.981 10.435 6.159  -1.026 -0.617 H114 13H 31 
13H H214 H214 H 0 0 N N N 11.987 17.404 11.361 5.384  -0.380 0.850  H214 13H 32 
13H H13  H13  H 0 1 N N N 14.430 18.202 11.461 4.318  0.004  -1.982 H13  13H 33 
13H H3   H3   H 0 1 N N N 13.381 19.369 10.002 3.148  0.580  0.612  H3   13H 34 
13H H12  H12  H 0 1 N N N 14.778 15.939 9.353  4.103  -2.478 -1.132 H12  13H 35 
13H H11  H11  H 0 1 N N N 16.615 17.695 11.041 1.792  -0.865 0.033  H11  13H 36 
13H H10  H10  H 0 1 N N N 17.101 15.064 9.414  2.245  -3.937 -0.569 H10  13H 37 
13H H9   H9   H 0 1 N N N 19.378 15.838 9.262  0.154  -4.204 0.601  H9   13H 38 
13H H18C H18C H 0 0 N N N 18.068 18.395 10.470 -0.292 -1.975 1.940  H18C 13H 39 
13H H28C H28C H 0 0 N N N 19.634 17.757 11.077 0.277  -1.101 0.497  H28C 13H 40 
13H H17C H17C H 0 0 N N N 20.793 18.380 9.161  -1.571 -2.087 -0.830 H17C 13H 41 
13H H27C H27C H 0 0 N N N 19.310 18.314 8.126  -2.140 -2.961 0.613  H27C 13H 42 
13H H16C H16C H 0 0 N N N 19.548 20.367 10.336 -2.493 -0.803 1.781  H16C 13H 43 
13H H26C H26C H 0 0 N N N 20.348 20.634 8.734  -1.923 0.071  0.339  H26C 13H 44 
13H H15C H15C H 0 0 N N N 18.110 20.163 7.653  -3.772 -0.915 -0.988 H15C 13H 45 
13H H25C H25C H 0 0 N N N 17.390 20.208 9.313  -4.341 -1.789 0.454  H25C 13H 46 
13H H14C H14C H 0 0 N N N 18.361 22.507 9.592  -4.694 0.370  1.622  H14C 13H 47 
13H H24C H24C H 0 0 N N N 18.849 22.447 7.851  -4.124 1.243  0.180  H24C 13H 48 
13H H13C H13C H 0 0 N N N 16.605 23.606 8.471  -5.972 0.257  -1.147 H13C 13H 49 
13H H23C H23C H 0 0 N N N 16.629 22.424 7.101  -6.542 -0.617 0.296  H23C 13H 50 
13H H12C H12C H 0 0 N N N 15.833 20.652 8.677  -6.894 1.542  1.464  H12C 13H 51 
13H H22C H22C H 0 0 N N N 15.700 21.896 9.966  -6.325 2.415  0.022  H22C 13H 52 
13H H1   H1   H 0 1 N N N 12.568 21.680 8.096  -9.972 2.356  -0.356 H1   13H 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 
13H C18 C17  SING N N 1  
13H C17 C16  SING N N 2  
13H C16 C15  SING N N 3  
13H C15 C14  SING N N 4  
13H C14 C13  SING N N 5  
13H C13 O3   SING N N 6  
13H C13 C12  SING N N 7  
13H C12 C11  DOUB N N 8  
13H C11 C10  SING N N 9  
13H C10 C9   DOUB N N 10 
13H C9  C8   SING N N 11 
13H C8  C7   SING N N 12 
13H C7  C6   SING N N 13 
13H C6  C5   SING N N 14 
13H C5  C4   SING N N 15 
13H C4  C3   SING N N 16 
13H C3  C2   SING N N 17 
13H C2  C1   SING N N 18 
13H C1  O1   SING N N 19 
13H C1  O2   DOUB N N 20 
13H C18 H118 SING N E 21 
13H C18 H218 SING N N 22 
13H C18 H318 SING N N 23 
13H C17 H117 SING N N 24 
13H C17 H217 SING N Z 25 
13H C16 H116 SING N N 26 
13H C16 H216 SING N N 27 
13H C15 H115 SING N N 28 
13H C15 H215 SING N N 29 
13H C14 H114 SING N N 30 
13H C14 H214 SING N N 31 
13H C13 H13  SING N N 32 
13H O3  H3   SING N N 33 
13H C12 H12  SING N N 34 
13H C11 H11  SING N N 35 
13H C10 H10  SING N N 36 
13H C9  H9   SING N N 37 
13H C8  H18C SING N N 38 
13H C8  H28C SING N N 39 
13H C7  H17C SING N N 40 
13H C7  H27C SING N N 41 
13H C6  H16C SING N N 42 
13H C6  H26C SING N N 43 
13H C5  H15C SING N N 44 
13H C5  H25C SING N N 45 
13H C4  H14C SING N N 46 
13H C4  H24C SING N N 47 
13H C3  H13C SING N N 48 
13H C3  H23C SING N N 49 
13H C2  H12C SING N N 50 
13H C2  H22C SING N N 51 
13H O1  H1   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 
13H SMILES           ACDLabs              10.04 O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC                                                                                                                               
13H InChI            InChI                1.02b InChI=1/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/f/h20H 
13H InChIKey         InChI                1.02b HNICUWMFWZBIFP-ASWMAHLQDH                                                                                                                                     
13H SMILES_CANONICAL CACTVS               3.341 CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O                                                                                                                           
13H SMILES           CACTVS               3.341 CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O                                                                                                                               
13H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O                                                                                                                          
13H SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(C=CC=CCCCCCCCC(=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 
13H "SYSTEMATIC NAME" ACDLabs              10.04 "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" 
13H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" 
# 
