data_OLA
# 
_chem_comp.id                                    OLA 
_chem_comp.name                                  "OLEIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H34 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         OLI 
_chem_comp.formula_weight                        282.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OLA 
_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        1HMS 
_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 
OLA C1   C1   C 0 1 N N N 19.030 33.338 52.492 1.422  -0.175 -8.205 C1   OLA 1  
OLA O1   O1   O 0 1 N N N 19.014 34.416 51.910 0.409  -0.728 -8.561 O1   OLA 2  
OLA O2   O2   O 0 1 N N N 18.321 32.334 52.411 2.421  0.023  -9.080 O2   OLA 3  
OLA C2   C2   C 0 1 N N N 20.002 33.266 53.577 1.566  0.290  -6.779 C2   OLA 4  
OLA C3   C3   C 0 1 N N N 20.600 34.503 54.125 0.296  -0.056 -5.999 C3   OLA 5  
OLA C4   C4   C 0 1 N N N 21.803 34.275 55.060 0.441  0.416  -4.551 C4   OLA 6  
OLA C5   C5   C 0 1 N N N 22.341 35.602 55.561 -0.827 0.070  -3.771 C5   OLA 7  
OLA C6   C6   C 0 1 N N N 23.569 35.534 56.400 -0.682 0.543  -2.324 C6   OLA 8  
OLA C7   C7   C 0 1 N N N 23.537 34.531 57.514 -1.951 0.196  -1.544 C7   OLA 9  
OLA C8   C8   C 0 1 N N N 22.693 35.032 58.687 -1.806 0.669  -0.096 C8   OLA 10 
OLA C9   C9   C 0 1 N N N 22.642 34.052 59.804 -3.056 0.328  0.672  C9   OLA 11 
OLA C10  C10  C 0 1 N N N 21.721 34.138 60.860 -2.973 -0.342 1.794  C10  OLA 12 
OLA C11  C11  C 0 1 N N N 20.778 35.236 61.059 -1.624 -0.636 2.398  C11  OLA 13 
OLA C12  C12  C 0 1 N N N 19.336 34.993 60.903 -1.604 -0.169 3.854  C12  OLA 14 
OLA C13  C13  C 0 1 N N N 18.923 34.610 59.496 -0.235 -0.467 4.467  C13  OLA 15 
OLA C14  C14  C 0 1 N N N 17.506 34.084 59.484 -0.215 0.000  5.924  C14  OLA 16 
OLA C15  C15  C 0 1 N N N 16.731 34.508 58.278 1.154  -0.297 6.537  C15  OLA 17 
OLA C16  C16  C 0 1 N N N 17.327 35.668 57.566 1.173  0.169  7.994  C16  OLA 18 
OLA C17  C17  C 0 1 N N N 16.304 36.426 56.732 2.543  -0.128 8.607  C17  OLA 19 
OLA C18  C18  C 0 1 N N N 16.728 37.892 56.648 2.562  0.338  10.064 C18  OLA 20 
OLA HO2  HO2  H 0 1 N N N 18.333 31.498 52.862 2.329  -0.275 -9.995 HO2  OLA 21 
OLA H21  1H2  H 0 1 N N N 19.546 32.693 54.418 1.718  1.369  -6.763 H21  OLA 22 
OLA H22  2H2  H 0 1 N N N 20.828 32.585 53.263 2.421  -0.204 -6.319 H22  OLA 23 
OLA H31  1H3  H 0 1 N N N 20.878 35.197 53.298 0.143  -1.135 -6.015 H31  OLA 24 
OLA H32  2H3  H 0 1 N N N 19.821 35.115 54.637 -0.559 0.438  -6.459 H32  OLA 25 
OLA H41  1H4  H 0 1 N N N 21.552 33.584 55.899 0.594  1.496  -4.536 H41  OLA 26 
OLA H42  2H4  H 0 1 N N N 22.597 33.661 54.573 1.297  -0.077 -4.092 H42  OLA 27 
OLA H51  1H5  H 0 1 N N N 22.508 36.291 54.700 -0.980 -1.009 -3.787 H51  OLA 28 
OLA H52  2H5  H 0 1 N N N 21.540 36.153 56.106 -1.683 0.564  -4.231 H52  OLA 29 
OLA H61  1H6  H 0 1 N N N 24.461 35.359 55.755 -0.529 1.622  -2.308 H61  OLA 30 
OLA H62  2H6  H 0 1 N N N 23.811 36.544 56.803 0.173  0.048  -1.864 H62  OLA 31 
OLA H71  1H7  H 0 1 N N N 23.190 33.533 57.156 -2.104 -0.882 -1.559 H71  OLA 32 
OLA H72  2H7  H 0 1 N N N 24.565 34.248 57.840 -2.807 0.691  -2.003 H72  OLA 33 
OLA H81  1H8  H 0 1 N N N 23.046 36.028 59.041 -1.653 1.748  -0.080 H81  OLA 34 
OLA H82  2H8  H 0 1 N N N 21.667 35.315 58.353 -0.950 0.175  0.363  H82  OLA 35 
OLA H9   H9   H 0 1 N N N 23.338 33.198 59.852 -4.021 0.635  0.297  H9   OLA 36 
OLA H10  H10  H 0 1 N N N 21.739 33.296 61.572 -3.871 -0.685 2.286  H10  OLA 37 
OLA H111 1H11 H 0 0 N N N 20.956 35.679 62.066 -0.852 -0.109 1.837  H111 OLA 38 
OLA H112 2H11 H 0 0 N N N 21.070 36.080 60.391 -1.433 -1.708 2.357  H112 OLA 39 
OLA H121 1H12 H 0 0 N N N 18.986 34.227 61.635 -2.376 -0.696 4.415  H121 OLA 40 
OLA H122 2H12 H 0 0 N N N 18.750 35.873 61.256 -1.795 0.903  3.894  H122 OLA 41 
OLA H131 1H13 H 0 0 N N N 19.057 35.454 58.780 0.536  0.060  3.906  H131 OLA 42 
OLA H132 2H13 H 0 0 N N N 19.637 33.887 59.036 -0.044 -1.539 4.427  H132 OLA 43 
OLA H141 1H14 H 0 0 N N N 17.493 32.974 59.593 -0.987 -0.527 6.485  H141 OLA 44 
OLA H142 2H14 H 0 0 N N N 16.969 34.366 60.419 -0.406 1.072  5.964  H142 OLA 45 
OLA H151 1H15 H 0 0 N N N 16.585 33.649 57.581 1.925  0.229  5.976  H151 OLA 46 
OLA H152 2H15 H 0 0 N N N 15.667 34.712 58.544 1.344  -1.370 6.497  H152 OLA 47 
OLA H161 1H16 H 0 0 N N N 17.850 36.349 58.276 0.401  -0.357 8.555  H161 OLA 48 
OLA H162 2H16 H 0 0 N N N 18.198 35.353 56.945 0.983  1.241  8.034  H162 OLA 49 
OLA H171 1H17 H 0 0 N N N 16.150 35.968 55.726 3.314  0.398  8.046  H171 OLA 50 
OLA H172 2H17 H 0 0 N N N 15.265 36.304 57.117 2.733  -1.201 8.567  H172 OLA 51 
OLA H181 1H18 H 0 0 N N N 15.978 38.447 56.037 3.538  0.126  10.500 H181 OLA 52 
OLA H182 2H18 H 0 0 N N N 16.881 38.349 57.653 2.372  1.411  10.104 H182 OLA 53 
OLA H183 3H18 H 0 0 N N N 17.767 38.013 56.262 1.791  -0.188 10.625 H183 OLA 54 
# 
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 
OLA C1  O1   DOUB N N 1  
OLA C1  O2   SING N N 2  
OLA C1  C2   SING N N 3  
OLA O2  HO2  SING N N 4  
OLA C2  C3   SING N N 5  
OLA C2  H21  SING N N 6  
OLA C2  H22  SING N N 7  
OLA C3  C4   SING N N 8  
OLA C3  H31  SING N N 9  
OLA C3  H32  SING N N 10 
OLA C4  C5   SING N N 11 
OLA C4  H41  SING N N 12 
OLA C4  H42  SING N N 13 
OLA C5  C6   SING N N 14 
OLA C5  H51  SING N N 15 
OLA C5  H52  SING N N 16 
OLA C6  C7   SING N N 17 
OLA C6  H61  SING N N 18 
OLA C6  H62  SING N N 19 
OLA C7  C8   SING N N 20 
OLA C7  H71  SING N N 21 
OLA C7  H72  SING N N 22 
OLA C8  C9   SING N N 23 
OLA C8  H81  SING N N 24 
OLA C8  H82  SING N N 25 
OLA C9  C10  DOUB N Z 26 
OLA C9  H9   SING N N 27 
OLA C10 C11  SING N N 28 
OLA C10 H10  SING N N 29 
OLA C11 C12  SING N N 30 
OLA C11 H111 SING N N 31 
OLA C11 H112 SING N N 32 
OLA C12 C13  SING N N 33 
OLA C12 H121 SING N N 34 
OLA C12 H122 SING N N 35 
OLA C13 C14  SING N N 36 
OLA C13 H131 SING N N 37 
OLA C13 H132 SING N N 38 
OLA C14 C15  SING N N 39 
OLA C14 H141 SING N N 40 
OLA C14 H142 SING N N 41 
OLA C15 C16  SING N N 42 
OLA C15 H151 SING N N 43 
OLA C15 H152 SING N N 44 
OLA C16 C17  SING N N 45 
OLA C16 H161 SING N N 46 
OLA C16 H162 SING N N 47 
OLA C17 C18  SING N N 48 
OLA C17 H171 SING N N 49 
OLA C17 H172 SING N N 50 
OLA C18 H181 SING N N 51 
OLA C18 H182 SING N N 52 
OLA C18 H183 SING N N 53 
# 
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 
OLA SMILES           ACDLabs              10.04 O=C(O)CCCCCCC\C=C/CCCCCCCC                                                                                          
OLA InChI            InChI                1.02b InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/f/h19H 
OLA InChIKey         InChI                1.02b ZQPPMHVWECSIRJ-LWWBXSLRDG                                                                                           
OLA SMILES_CANONICAL CACTVS               3.341 CCCCCCCC\C=C/CCCCCCCC(O)=O                                                                                          
OLA SMILES           CACTVS               3.341 CCCCCCCCC=CCCCCCCCC(O)=O                                                                                            
OLA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC\C=C/CCCCCCCC(=O)O                                                                                          
OLA SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=CCCCCCCCC(=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 
OLA "SYSTEMATIC NAME" ACDLabs              10.04 "(9Z)-octadec-9-enoic acid" 
OLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-octadec-9-enoic acid"  
# 
