data_OLC
# 
_chem_comp.id                                    OLC 
_chem_comp.name                                  "(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H40 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-Oleoyl-R-glycerol 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-22 
_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                        356.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OLC 
_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        3D4S 
_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 
OLC C18  C18  C 0 1 N N N -8.424  -7.552 42.150 12.196  -3.548 -0.309 C18  OLC 1  
OLC C10  C10  C 0 1 N N N -4.580  -9.538 36.423 4.742   3.047  0.356  C10  OLC 2  
OLC C9   C9   C 0 1 N N N -3.346  -9.550 35.886 3.646   3.285  -0.321 C9   OLC 3  
OLC C17  C17  C 0 1 N N N -9.594  -7.809 41.236 10.752  -3.335 0.149  C17  OLC 4  
OLC C11  C11  C 0 1 N N N -5.809  -9.088 35.711 5.157   1.628  0.644  C11  OLC 5  
OLC C8   C8   C 0 1 N N N -2.983  -9.124 34.503 2.713   2.153  -0.665 C8   OLC 6  
OLC C24  C24  C 0 1 N N N -6.611  -7.114 25.395 -10.465 -1.119 0.666  C24  OLC 7  
OLC C16  C16  C 0 1 N N N -9.360  -7.232 39.853 10.331  -1.894 -0.144 C16  OLC 8  
OLC C12  C12  C 0 1 N N N -7.069  -9.204 36.548 6.601   1.415  0.186  C12  OLC 9  
OLC C7   C7   C 0 1 N N N -2.769  -7.626 34.399 1.296   2.502  -0.204 C7   OLC 10 
OLC C15  C15  C 0 1 N N N -9.367  -8.323 38.803 8.887   -1.681 0.314  C15  OLC 11 
OLC C13  C13  C 0 1 N N N -7.461  -7.898 37.219 7.022   -0.027 0.479  C13  OLC 12 
OLC C6   C6   C 0 1 N N N -3.148  -7.079 33.035 0.349   1.352  -0.553 C6   OLC 13 
OLC C14  C14  C 0 1 N N N -8.961  -7.795 37.442 8.466   -0.239 0.021  C14  OLC 14 
OLC C5   C5   C 0 1 N N N -4.646  -6.853 32.885 -1.068  1.701  -0.092 C5   OLC 15 
OLC C4   C4   C 0 1 N N N -4.980  -5.694 31.973 -2.016  0.552  -0.442 C4   OLC 16 
OLC C3   C3   C 0 1 N N N -5.169  -6.133 30.538 -3.432  0.901  0.020  C3   OLC 17 
OLC C2   C2   C 0 1 N N N -4.784  -5.003 29.600 -4.380  -0.249 -0.330 C2   OLC 18 
OLC C21  C21  C 0 1 N N N -4.812  -5.491 26.007 -8.097  -0.374 0.385  C21  OLC 19 
OLC C1   C1   C 0 1 N N N -5.505  -5.150 28.298 -5.775  0.095  0.124  C1   OLC 20 
OLC C22  C22  C 0 1 N N R -5.148  -6.727 25.166 -9.104  -1.482 0.068  C22  OLC 21 
OLC O19  O19  O 0 1 N N N -6.717  -5.009 28.119 -5.990  1.151  0.671  O19  OLC 22 
OLC O25  O25  O 0 1 N N N -6.973  -8.093 24.442 -11.375 -2.204 0.471  O25  OLC 23 
OLC O23  O23  O 0 1 N N N -4.965  -6.435 23.793 -9.228  -1.622 -1.349 O23  OLC 24 
OLC O20  O20  O 0 1 N N N -4.787  -5.885 27.388 -6.780  -0.772 -0.079 O20  OLC 25 
OLC H18  H18  H 0 1 N N N -7.501  -7.489 41.556 12.852  -2.862 0.227  H18  OLC 26 
OLC H18A H18A H 0 0 N N N -8.579  -6.604 42.687 12.496  -4.575 -0.100 H18A OLC 27 
OLC H18B H18B H 0 0 N N N -8.338  -8.375 42.875 12.269  -3.359 -1.380 H18B OLC 28 
OLC H10  H10  H 0 1 N N N -4.687  -9.879 37.442 5.348   3.869  0.707  H10  OLC 29 
OLC H9   H9   H 0 1 N N N -2.542  -9.901 36.516 3.411   4.292  -0.633 H9   OLC 30 
OLC H17  H17  H 0 1 N N N -9.741  -8.895 41.146 10.096  -4.021 -0.387 H17  OLC 31 
OLC H17A H17A H 0 0 N N N -10.482 -7.323 41.667 10.679  -3.524 1.220  H17A OLC 32 
OLC H11  H11  H 0 1 N N N -5.677  -8.032 35.434 5.084   1.438  1.715  H11  OLC 33 
OLC H11A H11A H 0 0 N N N -5.937  -9.742 34.836 4.501   0.942  0.109  H11A OLC 34 
OLC H8   H8   H 0 1 N N N -2.051  -9.631 34.214 2.715   1.995  -1.744 H8   OLC 35 
OLC H8A  H8A  H 0 1 N N N -3.816  -9.393 33.837 3.044   1.243  -0.164 H8A  OLC 36 
OLC H24  H24  H 0 1 N N N -6.734  -7.520 26.410 -10.354 -0.925 1.733  H24  OLC 37 
OLC H24A H24A H 0 0 N N N -7.255  -6.229 25.287 -10.853 -0.227 0.173  H24A OLC 38 
OLC H16  H16  H 0 1 N N N -10.160 -6.512 39.626 10.987  -1.207 0.392  H16  OLC 39 
OLC H16A H16A H 0 0 N N N -8.378  -6.737 39.840 10.404  -1.704 -1.215 H16A OLC 40 
OLC H12  H12  H 0 1 N N N -7.893  -9.515 35.889 6.674   1.604  -0.885 H12  OLC 41 
OLC H12A H12A H 0 0 N N N -6.870  -9.937 37.344 7.257   2.101  0.722  H12A OLC 42 
OLC H7   H7   H 0 1 N N N -3.392  -7.131 35.159 1.294   2.660  0.874  H7   OLC 43 
OLC H7A  H7A  H 0 1 N N N -1.698  -7.428 34.555 0.965   3.411  -0.705 H7A  OLC 44 
OLC H15  H15  H 0 1 N N N -8.656  -9.107 39.104 8.231   -2.367 -0.222 H15  OLC 45 
OLC H15A H15A H 0 0 N N N -10.390 -8.720 38.726 8.814   -1.870 1.385  H15A OLC 46 
OLC H13  H13  H 0 1 N N N -6.957  -7.840 38.195 6.949   -0.216 1.550  H13  OLC 47 
OLC H13A H13A H 0 0 N N N -7.159  -7.073 36.558 6.366   -0.713 -0.056 H13A OLC 48 
OLC H6   H6   H 0 1 N N N -2.636  -6.116 32.893 0.351   1.194  -1.632 H6   OLC 49 
OLC H6A  H6A  H 0 1 N N N -2.847  -7.823 32.283 0.680   0.443  -0.052 H6A  OLC 50 
OLC H14  H14  H 0 1 N N N -9.474  -8.385 36.668 9.122   0.447  0.557  H14  OLC 51 
OLC H14A H14A H 0 0 N N N -9.243  -6.733 37.389 8.539   -0.050 -1.050 H14A OLC 52 
OLC H5   H5   H 0 1 N N N -5.093  -7.765 32.462 -1.071  1.859  0.986  H5   OLC 53 
OLC H5A  H5A  H 0 1 N N N -5.047  -6.616 33.882 -1.400  2.611  -0.593 H5A  OLC 54 
OLC H4   H4   H 0 1 N N N -5.914  -5.230 32.323 -2.013  0.394  -1.520 H4   OLC 55 
OLC H4A  H4A  H 0 1 N N N -4.139  -4.985 32.003 -1.684  -0.357 0.060  H4A  OLC 56 
OLC H3   H3   H 0 1 N N N -4.532  -7.007 30.337 -3.435  1.059  1.098  H3   OLC 57 
OLC H3A  H3A  H 0 1 N N N -6.224  -6.397 30.375 -3.764  1.810  -0.482 H3A  OLC 58 
OLC H2   H2   H 0 1 N N N -5.056  -4.041 30.059 -4.377  -0.406 -1.408 H2   OLC 59 
OLC H2A  H2A  H 0 1 N N N -3.700  -5.038 29.418 -4.048  -1.158 0.171  H2A  OLC 60 
OLC H21  H21  H 0 1 N N N -3.830  -5.093 25.713 -8.397  0.545  -0.118 H21  OLC 61 
OLC H21A H21A H 0 0 N N N -5.566  -4.706 25.849 -8.068  -0.207 1.462  H21A OLC 62 
OLC H22  H22  H 0 1 N N N -4.487  -7.555 25.462 -8.758  -2.422 0.497  H22  OLC 63 
OLC HO25 HO25 H 0 0 N N N -7.054  -7.688 23.586 -12.260 -2.043 0.826  HO25 OLC 64 
OLC HO23 HO23 H 0 0 N N N -4.924  -5.494 23.672 -9.533  -0.821 -1.798 HO23 OLC 65 
# 
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 
OLC C18 C17  SING N N 1  
OLC C10 C9   DOUB N N 2  
OLC C10 C11  SING N N 3  
OLC C9  C8   SING N N 4  
OLC C17 C16  SING N Z 5  
OLC C11 C12  SING N N 6  
OLC C8  C7   SING N N 7  
OLC C24 C22  SING N N 8  
OLC C24 O25  SING N N 9  
OLC C16 C15  SING N N 10 
OLC C12 C13  SING N N 11 
OLC C7  C6   SING N N 12 
OLC C15 C14  SING N N 13 
OLC C13 C14  SING N N 14 
OLC C6  C5   SING N N 15 
OLC C5  C4   SING N N 16 
OLC C4  C3   SING N N 17 
OLC C3  C2   SING N N 18 
OLC C2  C1   SING N N 19 
OLC C21 C22  SING N N 20 
OLC C21 O20  SING N N 21 
OLC C1  O19  DOUB N N 22 
OLC C1  O20  SING N N 23 
OLC C22 O23  SING N N 24 
OLC C18 H18  SING N N 25 
OLC C18 H18A SING N N 26 
OLC C18 H18B SING N N 27 
OLC C10 H10  SING N N 28 
OLC C9  H9   SING N N 29 
OLC C17 H17  SING N N 30 
OLC C17 H17A SING N N 31 
OLC C11 H11  SING N N 32 
OLC C11 H11A SING N N 33 
OLC C8  H8   SING N N 34 
OLC C8  H8A  SING N N 35 
OLC C24 H24  SING N N 36 
OLC C24 H24A SING N N 37 
OLC C16 H16  SING N N 38 
OLC C16 H16A SING N N 39 
OLC C12 H12  SING N N 40 
OLC C12 H12A SING N N 41 
OLC C7  H7   SING N N 42 
OLC C7  H7A  SING N N 43 
OLC C15 H15  SING N N 44 
OLC C15 H15A SING N N 45 
OLC C13 H13  SING N N 46 
OLC C13 H13A SING N N 47 
OLC C6  H6   SING N N 48 
OLC C6  H6A  SING N N 49 
OLC C14 H14  SING N N 50 
OLC C14 H14A SING N N 51 
OLC C5  H5   SING N N 52 
OLC C5  H5A  SING N N 53 
OLC C4  H4   SING N N 54 
OLC C4  H4A  SING N N 55 
OLC C3  H3   SING N N 56 
OLC C3  H3A  SING N N 57 
OLC C2  H2   SING N N 58 
OLC C2  H2A  SING N N 59 
OLC C21 H21  SING N N 60 
OLC C21 H21A SING N N 61 
OLC C22 H22  SING N N 62 
OLC O25 HO25 SING N N 63 
OLC O23 HO23 SING N N 64 
# 
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 
OLC SMILES           ACDLabs              10.04 O=C(OCC(O)CO)CCCCCCC\C=C/CCCCCCCC                                                                                                     
OLC InChI            InChI                1.02b InChI=1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1 
OLC InChIKey         InChI                1.02b RZRNAYUHWVFMIP-GDCKJWNLBW                                                                                                             
OLC SMILES_CANONICAL CACTVS               3.341 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO                                                                                                 
OLC SMILES           CACTVS               3.341 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO                                                                                                    
OLC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O                                                                                                
OLC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)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 
OLC "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate"  
OLC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate" 
# 
