data_12H
# 
_chem_comp.id                                    12H 
_chem_comp.name                                  "12-HYDROXYDODECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H24 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-19 
_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                        216.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     12H 
_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        1M6W 
_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 
12H C1   C1   C 0 1 N N N 57.200 20.049 -1.069 0.392  0.000  7.318  C1   12H 1  
12H C2   C2   C 0 1 N N N 56.379 19.926 0.198  -0.459 0.000  6.048  C2   12H 2  
12H C3   C3   C 0 1 N N N 54.896 20.216 -0.056 0.453  0.000  4.821  C3   12H 3  
12H C4   C4   C 0 1 N N N 54.522 21.679 0.141  -0.398 0.000  3.550  C4   12H 4  
12H C5   C5   C 0 1 N N N 54.775 22.135 1.575  0.514  0.000  2.323  C5   12H 5  
12H C6   C6   C 0 1 N N N 55.394 23.530 1.615  -0.338 0.000  1.053  C6   12H 6  
12H C7   C7   C 0 1 N N N 54.741 24.401 2.672  0.575  0.000  -0.174 C7   12H 7  
12H C8   C8   C 0 1 N N N 53.609 25.251 2.130  -0.277 0.000  -1.444 C8   12H 8  
12H C9   C9   C 0 1 N N N 53.646 26.686 2.649  0.636  0.000  -2.672 C9   12H 9  
12H C10  C10  C 0 1 N N N 53.752 27.608 1.452  -0.216 0.000  -3.942 C10  12H 10 
12H C11  C11  C 0 1 N N N 54.110 29.072 1.669  0.697  0.000  -5.169 C11  12H 11 
12H C12  C12  C 0 1 N N N 52.816 29.877 1.715  -0.142 0.000  -6.421 C12  12H 12 
12H O13  O13  O 0 1 N N N 56.686 19.211 -2.068 -0.460 0.000  8.465  O13  12H 13 
12H O14  O14  O 0 1 N N N 53.083 31.179 1.842  -1.348 0.000  -6.339 O14  12H 14 
12H O15  O15  O 0 1 N N N 51.564 29.354 1.623  0.448  0.000  -7.626 O15  12H 15 
12H H11  1H1  H 0 1 N N N 57.276 21.106 -1.413 1.022  0.890  7.334  H11  12H 16 
12H H12  2H1  H 0 1 N N N 58.282 19.857 -0.882 1.022  -0.890 7.334  H12  12H 17 
12H H21  1H2  H 0 1 N N N 56.521 18.930 0.679  -1.088 -0.890 6.033  H21  12H 18 
12H H22  2H2  H 0 1 N N N 56.786 20.572 1.010  -1.088 0.890  6.033  H22  12H 19 
12H H31  1H3  H 0 1 N N N 54.592 19.863 -1.069 1.082  0.890  4.836  H31  12H 20 
12H H32  2H3  H 0 1 N N N 54.251 19.555 0.570  1.082  -0.890 4.836  H32  12H 21 
12H H41  1H4  H 0 1 N N N 55.044 22.335 -0.593 -1.028 -0.890 3.535  H41  12H 22 
12H H42  2H4  H 0 1 N N N 53.469 21.875 -0.169 -1.028 0.890  3.535  H42  12H 23 
12H H51  1H5  H 0 1 N N N 53.846 22.082 2.190  1.143  0.890  2.338  H51  12H 24 
12H H52  2H5  H 0 1 N N N 55.395 21.396 2.135  1.143  -0.890 2.338  H52  12H 25 
12H H61  1H6  H 0 1 N N N 56.499 23.481 1.753  -0.967 -0.890 1.037  H61  12H 26 
12H H62  2H6  H 0 1 N N N 55.366 24.016 0.612  -0.967 0.890  1.037  H62  12H 27 
12H H71  1H7  H 0 1 N N N 54.396 23.785 3.535  1.204  0.890  -0.159 H71  12H 28 
12H H72  2H7  H 0 1 N N N 55.499 25.033 3.188  1.204  -0.890 -0.159 H72  12H 29 
12H H81  1H8  H 0 1 N N N 53.592 25.229 1.015  -0.906 -0.890 -1.460 H81  12H 30 
12H H82  2H8  H 0 1 N N N 52.620 24.777 2.335  -0.906 0.890  -1.460 H82  12H 31 
12H H91  1H9  H 0 1 N N N 52.780 26.930 3.308  1.265  0.890  -2.656 H91  12H 32 
12H H92  2H9  H 0 1 N N N 54.454 26.854 3.398  1.265  -0.890 -2.656 H92  12H 33 
12H H101 1H10 H 0 0 N N N 54.473 27.167 0.724  -0.845 -0.890 -3.957 H101 12H 34 
12H H102 2H10 H 0 0 N N N 52.799 27.555 0.874  -0.845 0.890  -3.957 H102 12H 35 
12H H111 1H11 H 0 0 N N N 54.746 29.229 2.570  1.326  0.890  -5.154 H111 12H 36 
12H H112 2H11 H 0 0 N N N 54.828 29.456 0.907  1.326  -0.890 -5.154 H112 12H 37 
12H H13  H13  H 0 1 N N N 57.200 19.288 -2.862 0.115  0.000  9.242  H13  12H 38 
12H H15  H15  H 0 1 N N N 50.757 29.855 1.651  -0.090 0.000  -8.429 H15  12H 39 
# 
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 
12H C1  C2   SING N N 1  
12H C1  O13  SING N N 2  
12H C1  H11  SING N N 3  
12H C1  H12  SING N N 4  
12H C2  C3   SING N N 5  
12H C2  H21  SING N N 6  
12H C2  H22  SING N N 7  
12H C3  C4   SING N N 8  
12H C3  H31  SING N N 9  
12H C3  H32  SING N N 10 
12H C4  C5   SING N N 11 
12H C4  H41  SING N N 12 
12H C4  H42  SING N N 13 
12H C5  C6   SING N N 14 
12H C5  H51  SING N N 15 
12H C5  H52  SING N N 16 
12H C6  C7   SING N N 17 
12H C6  H61  SING N N 18 
12H C6  H62  SING N N 19 
12H C7  C8   SING N N 20 
12H C7  H71  SING N N 21 
12H C7  H72  SING N N 22 
12H C8  C9   SING N N 23 
12H C8  H81  SING N N 24 
12H C8  H82  SING N N 25 
12H C9  C10  SING N N 26 
12H C9  H91  SING N N 27 
12H C9  H92  SING N N 28 
12H C10 C11  SING N N 29 
12H C10 H101 SING N N 30 
12H C10 H102 SING N N 31 
12H C11 C12  SING N N 32 
12H C11 H111 SING N N 33 
12H C11 H112 SING N N 34 
12H C12 O14  DOUB N N 35 
12H C12 O15  SING N N 36 
12H O13 H13  SING N N 37 
12H O15 H15  SING N N 38 
# 
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 
12H SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCCCCO                                                                 
12H InChI            InChI                1.02b InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/f/h14H 
12H InChIKey         InChI                1.02b ZDHCZVWCTKTBRY-YHMJCDSICJ                                                          
12H SMILES_CANONICAL CACTVS               3.341 OCCCCCCCCCCCC(O)=O                                                                 
12H SMILES           CACTVS               3.341 OCCCCCCCCCCCC(O)=O                                                                 
12H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCCCC(=O)O)CCCCCO                                                               
12H SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCCCC(=O)O)CCCCCO                                                               
# 
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 
12H "SYSTEMATIC NAME" ACDLabs              10.04 "12-hydroxydodecanoic acid" 
12H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "12-hydroxydodecanoic acid" 
# 
