data_MYR
# 
_chem_comp.id                                    MYR 
_chem_comp.name                                  "MYRISTIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H28 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-07 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        228.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MYR 
_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        1ICM 
_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 
MYR C1   C1   C 0 1 N N N 6.748  -0.653 3.744  0.121  0.000  -6.963 C1   MYR 1  
MYR O1   O1   O 0 1 N N N 6.160  -1.704 3.756  1.327  0.000  -6.888 O1   MYR 2  
MYR O2   O2   O 0 1 N Y N 6.245  0.389  4.316  -0.476 0.000  -8.164 O2   MYR 3  
MYR C2   C2   C 0 1 N N N 8.095  -0.440 3.061  -0.711 0.000  -5.706 C2   MYR 4  
MYR C3   C3   C 0 1 N N N 9.236  -1.264 3.627  0.209  0.000  -4.484 C3   MYR 5  
MYR C4   C4   C 0 1 N N N 9.578  -0.958 5.081  -0.636 0.000  -3.209 C4   MYR 6  
MYR C5   C5   C 0 1 N N N 10.773 -1.735 5.635  0.284  0.000  -1.987 C5   MYR 7  
MYR C6   C6   C 0 1 N N N 11.280 -1.093 6.928  -0.560 0.000  -0.712 C6   MYR 8  
MYR C7   C7   C 0 1 N N N 12.782 -1.170 7.157  0.359  0.000  0.509  C7   MYR 9  
MYR C8   C8   C 0 1 N N N 13.305 0.171  7.667  -0.485 0.000  1.785  C8   MYR 10 
MYR C9   C9   C 0 1 N N N 14.245 0.011  8.840  0.434  0.000  3.007  C9   MYR 11 
MYR C10  C10  C 0 1 N N N 14.363 1.259  9.699  -0.410 0.000  4.282  C10  MYR 12 
MYR C11  C11  C 0 1 N N N 15.566 2.088  9.297  0.510  0.000  5.504  C11  MYR 13 
MYR C12  C12  C 0 1 N N N 15.613 3.507  9.835  -0.335 0.000  6.779  C12  MYR 14 
MYR C13  C13  C 0 1 N N N 16.815 4.232  9.253  0.585  0.000  8.001  C13  MYR 15 
MYR C14  C14  C 0 1 N N N 17.118 5.584  9.876  -0.259 0.000  9.277  C14  MYR 16 
MYR HO2  HO2  H 0 1 N N N 6.708  1.218  4.306  0.057  0.000  -8.970 HO2  MYR 17 
MYR H21  1H2  H 0 1 N N N 8.002  -0.612 1.963  -1.340 -0.890 -5.688 H21  MYR 18 
MYR H22  2H2  H 0 1 N N N 8.362  0.642  3.065  -1.340 0.890  -5.688 H22  MYR 19 
MYR H31  1H3  H 0 1 N N N 9.029  -2.352 3.497  0.838  0.890  -4.503 H31  MYR 20 
MYR H32  2H3  H 0 1 N N N 10.142 -1.163 2.985  0.838  -0.890 -4.503 H32  MYR 21 
MYR H41  1H4  H 0 1 N N N 9.731  0.137  5.219  -1.265 -0.890 -3.190 H41  MYR 22 
MYR H42  2H4  H 0 1 N N N 8.683  -1.111 5.728  -1.265 0.890  -3.190 H42  MYR 23 
MYR H51  1H5  H 0 1 N N N 10.535 -2.815 5.774  0.913  0.890  -2.006 H51  MYR 24 
MYR H52  2H5  H 0 1 N N N 11.585 -1.839 4.878  0.913  -0.890 -2.006 H52  MYR 25 
MYR H61  1H6  H 0 1 N N N 10.940 -0.032 6.985  -1.189 -0.890 -0.693 H61  MYR 26 
MYR H62  2H6  H 0 1 N N N 10.739 -1.522 7.803  -1.189 0.890  -0.693 H62  MYR 27 
MYR H71  1H7  H 0 1 N N N 13.057 -2.010 7.835  0.988  0.890  0.490  H71  MYR 28 
MYR H72  2H7  H 0 1 N N N 13.326 -1.510 6.245  0.988  -0.890 0.490  H72  MYR 29 
MYR H81  1H8  H 0 1 N N N 13.781 0.756  6.846  -1.114 -0.890 1.804  H81  MYR 30 
MYR H82  2H8  H 0 1 N N N 12.466 0.862  7.914  -1.114 0.890  1.804  H82  MYR 31 
MYR H91  1H9  H 0 1 N N N 13.954 -0.868 9.460  1.063  0.890  2.988  H91  MYR 32 
MYR H92  2H9  H 0 1 N N N 15.250 -0.327 8.496  1.063  -0.890 2.988  H92  MYR 33 
MYR H101 1H10 H 0 0 N N N 13.424 1.861  9.678  -1.039 -0.890 4.301  H101 MYR 34 
MYR H102 2H10 H 0 0 N N N 14.381 1.008  10.785 -1.039 0.890  4.301  H102 MYR 35 
MYR H111 1H11 H 0 0 N N N 16.503 1.549  9.571  1.139  0.890  5.485  H111 MYR 36 
MYR H112 2H11 H 0 0 N N N 15.659 2.102  8.186  1.139  -0.890 5.485  H112 MYR 37 
MYR H121 1H12 H 0 0 N N N 14.660 4.057  9.653  -0.964 -0.890 6.798  H121 MYR 38 
MYR H122 2H12 H 0 0 N N N 15.603 3.535  10.949 -0.964 0.890  6.798  H122 MYR 39 
MYR H131 1H13 H 0 0 N N N 17.716 3.577  9.298  1.214  0.890  7.982  H131 MYR 40 
MYR H132 2H13 H 0 0 N N N 16.703 4.334  8.148  1.214  -0.890 7.982  H132 MYR 41 
MYR H141 1H14 H 0 0 N N N 18.000 6.116  9.449  0.395  0.000  10.147 H141 MYR 42 
MYR H142 2H14 H 0 0 N N N 16.216 6.238  9.830  -0.889 0.890  9.296  H142 MYR 43 
MYR H143 3H14 H 0 0 N N N 17.229 5.481  10.980 -0.889 -0.890 9.296  H143 MYR 44 
# 
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 
MYR C1  O1   DOUB N N 1  
MYR C1  O2   SING N N 2  
MYR C1  C2   SING N N 3  
MYR O2  HO2  SING N N 4  
MYR C2  C3   SING N N 5  
MYR C2  H21  SING N N 6  
MYR C2  H22  SING N N 7  
MYR C3  C4   SING N N 8  
MYR C3  H31  SING N N 9  
MYR C3  H32  SING N N 10 
MYR C4  C5   SING N N 11 
MYR C4  H41  SING N N 12 
MYR C4  H42  SING N N 13 
MYR C5  C6   SING N N 14 
MYR C5  H51  SING N N 15 
MYR C5  H52  SING N N 16 
MYR C6  C7   SING N N 17 
MYR C6  H61  SING N N 18 
MYR C6  H62  SING N N 19 
MYR C7  C8   SING N N 20 
MYR C7  H71  SING N N 21 
MYR C7  H72  SING N N 22 
MYR C8  C9   SING N N 23 
MYR C8  H81  SING N N 24 
MYR C8  H82  SING N N 25 
MYR C9  C10  SING N N 26 
MYR C9  H91  SING N N 27 
MYR C9  H92  SING N N 28 
MYR C10 C11  SING N N 29 
MYR C10 H101 SING N N 30 
MYR C10 H102 SING N N 31 
MYR C11 C12  SING N N 32 
MYR C11 H111 SING N N 33 
MYR C11 H112 SING N N 34 
MYR C12 C13  SING N N 35 
MYR C12 H121 SING N N 36 
MYR C12 H122 SING N N 37 
MYR C13 C14  SING N N 38 
MYR C13 H131 SING N N 39 
MYR C13 H132 SING N N 40 
MYR C14 H141 SING N N 41 
MYR C14 H142 SING N N 42 
MYR C14 H143 SING N N 43 
# 
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 
MYR SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCCCCCC                                                                   
MYR InChI            InChI                1.02b InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/f/h15H 
MYR InChIKey         InChI                1.02b TUNFSRHWOTWDNC-YAQRNVERCX                                                             
MYR SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(O)=O                                                                   
MYR SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(O)=O                                                                   
MYR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)O                                                                   
MYR SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=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 
MYR "SYSTEMATIC NAME" ACDLabs              10.04 "tetradecanoic acid" 
MYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tetradecanoic acid" 
# 
