data_T25
# 
_chem_comp.id                                    T25 
_chem_comp.name                                  "(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H32 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "12R,13S-epoxy-9(Z)-octadecenoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        296.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T25 
_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        2RCL 
_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 
T25 O1   O1   O 0 1 N N N -2.509 31.376 25.895 7.927  0.353  0.900  O1   T25 1  
T25 C1   C1   C 0 1 N N N -1.304 31.748 25.816 7.581  1.261  0.181  C1   T25 2  
T25 O2   O2   O 0 1 N N N -0.755 32.550 26.623 8.443  2.246  -0.118 O2   T25 3  
T25 C2   C2   C 0 1 N N N -0.461 31.186 24.679 6.185  1.284  -0.385 C2   T25 4  
T25 C3   C3   C 0 1 N N N 0.724  30.371 25.218 5.417  0.053  0.102  C3   T25 5  
T25 C4   C4   C 0 1 N N N 0.323  29.188 26.109 3.999  0.076  -0.472 C4   T25 6  
T25 C5   C5   C 0 1 N N N -0.899 28.424 25.571 3.231  -1.155 0.015  C5   T25 7  
T25 C6   C6   C 0 1 N N N -1.085 27.083 26.274 1.814  -1.132 -0.560 C6   T25 8  
T25 C7   C7   C 0 1 N N N -2.112 27.144 27.390 1.046  -2.362 -0.073 C7   T25 9  
T25 C8   C8   C 0 1 N N N -1.499 26.500 28.626 -0.372 -2.339 -0.647 C8   T25 10 
T25 C9   C9   C 0 1 N N N -2.394 26.781 29.826 -1.128 -3.551 -0.168 C9   T25 11 
T25 C10  C10  C 0 1 N N N -1.666 26.997 31.153 -2.298 -3.410 0.405  C10  T25 12 
T25 C11  C11  C 0 1 N N N -0.147 26.883 31.120 -2.964 -2.058 0.433  C11  T25 13 
T25 C12  C12  C 0 1 N N R 0.373  27.036 32.554 -4.376 -2.174 -0.146 C12  T25 14 
T25 O3   O3   O 0 1 N N N 1.053  25.865 33.023 -5.474 -1.842 0.706  O3   T25 15 
T25 C13  C13  C 0 1 N N S 1.896  26.984 32.712 -5.184 -0.886 -0.317 C13  T25 16 
T25 C14  C14  C 0 1 N N N 2.678  26.674 31.441 -4.526 0.430  0.103  C14  T25 17 
T25 C15  C15  C 0 1 N N N 3.198  27.913 30.712 -5.444 1.598  -0.262 C15  T25 18 
T25 C16  C16  C 0 1 N N N 2.964  27.724 29.194 -4.785 2.914  0.157  C16  T25 19 
T25 C17  C17  C 0 1 N N N 4.078  26.888 28.580 -5.703 4.082  -0.208 C17  T25 20 
T25 C18  C18  C 0 1 N N N 4.639  27.523 27.321 -5.045 5.398  0.212  C18  T25 21 
T25 HO2  HO2  H 0 1 N N N -1.385 32.818 27.281 9.328  2.186  0.265  HO2  T25 22 
T25 H21  1H2  H 0 1 N N N -0.075 32.021 24.075 5.672  2.186  -0.052 H21  T25 23 
T25 H22  2H2  H 0 1 N N N -1.093 30.523 24.070 6.233  1.274  -1.474 H22  T25 24 
T25 H31  1H3  H 0 1 N N N 1.280  29.972 24.357 5.929  -0.850 -0.231 H31  T25 25 
T25 H32  2H3  H 0 1 N N N 1.320  31.052 25.843 5.368  0.062  1.191  H32  T25 26 
T25 H41  1H4  H 0 1 N N N 1.172  28.491 26.162 3.487  0.979  -0.139 H41  T25 27 
T25 H42  2H4  H 0 1 N N N 0.055  29.591 27.097 4.048  0.067  -1.561 H42  T25 28 
T25 H51  1H5  H 0 1 N N N -1.798 29.036 25.736 3.743  -2.057 -0.318 H51  T25 29 
T25 H52  2H5  H 0 1 N N N -0.738 28.230 24.500 3.183  -1.145 1.104  H52  T25 30 
T25 H61  1H6  H 0 1 N N N -1.423 26.345 25.531 1.301  -0.229 -0.227 H61  T25 31 
T25 H62  2H6  H 0 1 N N N -0.120 26.805 26.723 1.862  -1.141 -1.649 H62  T25 32 
T25 H71  1H7  H 0 1 N N N -2.375 28.191 27.602 1.558  -3.265 -0.406 H71  T25 33 
T25 H72  2H7  H 0 1 N N N -3.028 26.611 27.096 0.997  -2.353 1.016  H72  T25 34 
T25 H81  1H8  H 0 1 N N N -1.415 25.414 28.474 -0.884 -1.436 -0.314 H81  T25 35 
T25 H82  2H8  H 0 1 N N N -0.497 26.917 28.804 -0.323 -2.349 -1.736 H82  T25 36 
T25 H9   H9   H 0 1 N N N -3.470 26.825 29.745 -0.706 -4.537 -0.296 H9   T25 37 
T25 H10  H10  H 0 1 N N N -2.200 27.219 32.065 -2.784 -4.261 0.857  H10  T25 38 
T25 H111 1H11 H 0 0 N N N 0.147  25.903 30.717 -3.021 -1.702 1.461  H111 T25 39 
T25 H112 2H11 H 0 0 N N N 0.279  27.665 30.475 -2.384 -1.355 -0.164 H112 T25 40 
T25 H12  H12  H 0 1 N N N -0.423 27.706 32.910 -4.523 -2.967 -0.879 H12  T25 41 
T25 H13  H13  H 0 1 N N N 2.630  27.636 33.207 -5.869 -0.825 -1.163 H13  T25 42 
T25 H141 1H14 H 0 0 N N N 2.010  26.132 30.755 -4.356 0.424  1.179  H141 T25 43 
T25 H142 2H14 H 0 0 N N N 3.558  26.086 31.741 -3.573 0.540  -0.415 H142 T25 44 
T25 H151 1H15 H 0 0 N N N 4.273  28.038 30.910 -5.614 1.604  -1.339 H151 T25 45 
T25 H152 2H15 H 0 0 N N N 2.667  28.809 31.066 -6.397 1.487  0.256  H152 T25 46 
T25 H161 1H16 H 0 0 N N N 2.944  28.710 28.707 -4.615 2.908  1.234  H161 T25 47 
T25 H162 2H16 H 0 0 N N N 2.006  27.204 29.044 -3.833 3.025  -0.361 H162 T25 48 
T25 H171 1H17 H 0 0 N N N 3.673  25.898 28.324 -5.873 4.088  -1.284 H171 T25 49 
T25 H172 2H17 H 0 0 N N N 4.892  26.813 29.316 -6.656 3.972  0.310  H172 T25 50 
T25 H181 1H18 H 0 0 N N N 4.775  28.602 27.483 -4.092 5.509  -0.306 H181 T25 51 
T25 H182 2H18 H 0 0 N N N 5.609  27.064 27.080 -5.699 6.231  -0.048 H182 T25 52 
T25 H183 3H18 H 0 0 N N N 3.940  27.363 26.487 -4.875 5.392  1.288  H183 T25 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 
T25 C2  C3   SING N N 1  
T25 C2  C1   SING N N 2  
T25 C3  C4   SING N N 3  
T25 C5  C4   SING N N 4  
T25 C5  C6   SING N N 5  
T25 C1  O1   DOUB N N 6  
T25 C1  O2   SING N N 7  
T25 C6  C7   SING N N 8  
T25 C18 C17  SING N N 9  
T25 C7  C8   SING N N 10 
T25 C17 C16  SING N N 11 
T25 C8  C9   SING N N 12 
T25 C16 C15  SING N N 13 
T25 C9  C10  DOUB N N 14 
T25 C15 C14  SING N N 15 
T25 C11 C10  SING N N 16 
T25 C11 C12  SING N N 17 
T25 C14 C13  SING N N 18 
T25 C12 C13  SING N N 19 
T25 C12 O3   SING N N 20 
T25 C13 O3   SING N N 21 
T25 O2  HO2  SING N N 22 
T25 C2  H21  SING N N 23 
T25 C2  H22  SING N N 24 
T25 C3  H31  SING N N 25 
T25 C3  H32  SING N Z 26 
T25 C4  H41  SING N N 27 
T25 C4  H42  SING N N 28 
T25 C5  H51  SING N N 29 
T25 C5  H52  SING N N 30 
T25 C6  H61  SING N N 31 
T25 C6  H62  SING N N 32 
T25 C7  H71  SING N N 33 
T25 C7  H72  SING N N 34 
T25 C8  H81  SING N N 35 
T25 C8  H82  SING N N 36 
T25 C9  H9   SING N N 37 
T25 C10 H10  SING N N 38 
T25 C11 H111 SING N N 39 
T25 C11 H112 SING N N 40 
T25 C12 H12  SING N N 41 
T25 C13 H13  SING N N 42 
T25 C14 H141 SING N N 43 
T25 C14 H142 SING N N 44 
T25 C15 H151 SING N N 45 
T25 C15 H152 SING N N 46 
T25 C16 H161 SING N N 47 
T25 C16 H162 SING N N 48 
T25 C17 H171 SING N N 49 
T25 C17 H172 SING N N 50 
T25 C18 H181 SING N N 51 
T25 C18 H182 SING N N 52 
T25 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 
T25 SMILES           ACDLabs              10.04 O=C(O)CCCCCCC/C=C\CC1OC1CCCCC                                                                                                                       
T25 InChI            InChI                1.02b InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1/f/h19H 
T25 InChIKey         InChI                1.02b CCPPLLJZDQAOHD-LUILLRNUDQ                                                                                                                           
T25 SMILES_CANONICAL CACTVS               3.341 CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O                                                                                                             
T25 SMILES           CACTVS               3.341 CCCCC[CH]1O[CH]1CC=CCCCCCCCC(O)=O                                                                                                                   
T25 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[C@H]1[C@H](O1)C\C=C/CCCCCCCC(=O)O                                                                                                             
T25 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC1C(O1)CC=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 
T25 "SYSTEMATIC NAME" ACDLabs              10.04 "(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid" 
T25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid"  
# 
