data_VCA
# 
_chem_comp.id                                    VCA 
_chem_comp.name                                  "VACCENIC 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                         "(11E)-OCTADEC-11-ENOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-20 
_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                        282.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VCA 
_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        ? 
_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 
VCA O2   O2   O 0 1 N N N 44.362 -13.111 23.245 -9.631  1.718  0.048  O2   VCA 1  
VCA C1   C1   C 0 1 N N N 44.757 -12.578 24.306 -8.591  0.907  -0.198 C1   VCA 2  
VCA O1   O1   O 0 1 N N N 44.518 -13.051 25.439 -8.758  -0.121 -0.810 O1   VCA 3  
VCA C2   C2   C 0 1 N N N 45.566 -11.305 24.203 -7.214  1.277  0.290  C2   VCA 4  
VCA C3   C3   C 0 1 N N N 44.915 -10.130 24.938 -6.218  0.191  -0.120 C3   VCA 5  
VCA C4   C4   C 0 1 N N N 43.458 -9.878  24.575 -4.820  0.567  0.375  C4   VCA 6  
VCA C5   C5   C 0 1 N N N 43.083 -8.391  24.653 -3.824  -0.520 -0.035 C5   VCA 7  
VCA C6   C6   C 0 1 N N N 41.850 -8.128  25.521 -2.426  -0.144 0.460  C6   VCA 8  
VCA C7   C7   C 0 1 N N N 41.287 -6.735  25.245 -1.430  -1.230 0.050  C7   VCA 9  
VCA C8   C8   C 0 1 N N N 39.996 -6.487  26.019 -0.032  -0.854 0.545  C8   VCA 10 
VCA C9   C9   C 0 1 N N N 39.220 -5.286  25.484 0.964   -1.941 0.135  C9   VCA 11 
VCA C10  C10  C 0 1 N N N 38.360 -4.683  26.584 2.362   -1.564 0.630  C10  VCA 12 
VCA C11  C11  C 0 1 N N N 37.132 -3.899  26.098 3.342   -2.635 0.227  C11  VCA 13 
VCA C12  C12  C 0 1 N N N 37.411 -2.469  25.642 4.424   -2.315 -0.439 C12  VCA 14 
VCA C13  C13  C 0 1 N N N 38.057 -1.535  26.658 4.776   -0.865 -0.654 C13  VCA 15 
VCA C14  C14  C 0 1 N N N 39.080 -0.711  26.345 6.215   -0.616 -0.197 C14  VCA 16 
VCA C15  C15  C 0 1 N N N 39.682 -0.726  24.958 6.571   0.856  -0.415 C15  VCA 17 
VCA C16  C16  C 0 1 N N N 40.623 0.424   24.690 8.010   1.105  0.041  C16  VCA 18 
VCA C17  C17  C 0 1 N N N 40.949 0.532   23.199 8.367   2.577  -0.177 C17  VCA 19 
VCA C18  C18  C 0 1 N N N 42.426 0.487   22.912 9.805   2.826  0.280  C18  VCA 20 
VCA HO2  HO2  H 0 1 N N N 43.873 -13.899 23.449 -10.514 1.481  -0.265 HO2  VCA 21 
VCA H21  1H2  H 0 1 N N N 45.633 -11.037 23.138 -7.225  1.369  1.376  H21  VCA 22 
VCA H22  2H2  H 0 1 N N N 46.556 -11.486 24.646 -6.916  2.228  -0.152 H22  VCA 23 
VCA H31  1H3  H 0 1 N N N 45.472 -9.229  24.641 -6.206  0.099  -1.206 H31  VCA 24 
VCA H32  2H3  H 0 1 N N N 44.960 -10.343 26.016 -6.516  -0.760 0.321  H32  VCA 25 
VCA H41  1H4  H 0 1 N N N 42.832 -10.421 25.298 -4.831  0.658  1.461  H41  VCA 26 
VCA H42  2H4  H 0 1 N N N 43.290 -10.227 23.545 -4.522  1.518  -0.067 H42  VCA 27 
VCA H51  1H5  H 0 1 N N N 42.846 -8.056  23.632 -3.813  -0.611 -1.121 H51  VCA 28 
VCA H52  2H5  H 0 1 N N N 43.933 -7.843  25.086 -4.122  -1.471 0.407  H52  VCA 29 
VCA H61  1H6  H 0 1 N N N 42.141 -8.191  26.580 -2.438  -0.052 1.546  H61  VCA 30 
VCA H62  2H6  H 0 1 N N N 41.081 -8.880  25.291 -2.128  0.807  0.018  H62  VCA 31 
VCA H71  1H7  H 0 1 N N N 41.065 -6.659  24.170 -1.419  -1.322 -1.036 H71  VCA 32 
VCA H72  2H7  H 0 1 N N N 42.032 -5.985  25.550 -1.728  -2.181 0.492  H72  VCA 33 
VCA H81  1H8  H 0 1 N N N 40.264 -6.277  27.065 -0.044  -0.763 1.631  H81  VCA 34 
VCA H82  2H8  H 0 1 N N N 39.360 -7.380  25.933 0.266   0.097  0.104  H82  VCA 35 
VCA H91  1H9  H 0 1 N N N 38.570 -5.617  24.661 0.975   -2.032 -0.951 H91  VCA 36 
VCA H92  2H9  H 0 1 N N N 39.930 -4.528  25.123 0.666   -2.892 0.577  H92  VCA 37 
VCA H101 1H10 H 0 0 N N N 38.998 -3.960  27.113 2.350   -1.473 1.716  H101 VCA 38 
VCA H102 2H10 H 0 0 N N N 37.999 -5.509  27.215 2.660   -0.613 0.189  H102 VCA 39 
VCA H11  H11  H 0 1 N N N 36.141 -4.329  26.080 3.153   -3.666 0.486  H11  VCA 40 
VCA H12  H12  H 0 1 N N N 37.162 -2.135  24.646 5.065   -3.090 -0.834 H12  VCA 41 
VCA H131 1H13 H 0 0 N N N 38.533 -2.242  27.353 4.097   -0.237 -0.075 H131 VCA 42 
VCA H132 2H13 H 0 0 N N N 37.247 -0.874  27.000 4.683   -0.621 -1.712 H132 VCA 43 
VCA H141 1H14 H 0 0 N N N 39.901 -1.072  26.982 6.893   -1.243 -0.775 H141 VCA 44 
VCA H142 2H14 H 0 0 N N N 38.703 0.311   26.500 6.307   -0.859 0.861  H142 VCA 45 
VCA H151 1H15 H 0 0 N N N 38.850 -0.636  24.244 5.893   1.484  0.163  H151 VCA 46 
VCA H152 2H15 H 0 0 N N N 40.247 -1.663  24.841 6.478   1.100  -1.474 H152 VCA 47 
VCA H161 1H16 H 0 0 N N N 41.558 0.247   25.241 8.688   0.478  -0.537 H161 VCA 48 
VCA H162 2H16 H 0 0 N N N 40.147 1.359   25.020 8.103   0.862  1.100  H162 VCA 49 
VCA H171 1H17 H 0 0 N N N 40.575 1.505   22.849 7.688   3.205  0.401  H171 VCA 50 
VCA H172 2H17 H 0 0 N N N 40.471 -0.311  22.679 8.274   2.821  -1.235 H172 VCA 51 
VCA H181 1H18 H 0 0 N N N 42.858 -0.422  23.356 9.898   2.583  1.338  H181 VCA 52 
VCA H182 2H18 H 0 0 N N N 42.911 1.374   23.346 10.484  2.199  -0.298 H182 VCA 53 
VCA H183 3H18 H 0 0 N N N 42.589 0.476   21.824 10.059  3.875  0.124  H183 VCA 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 
VCA O2  C1   SING N N 1  
VCA O2  HO2  SING N N 2  
VCA C1  O1   DOUB N N 3  
VCA C1  C2   SING N N 4  
VCA C2  C3   SING N N 5  
VCA C2  H21  SING N N 6  
VCA C2  H22  SING N N 7  
VCA C3  C4   SING N N 8  
VCA C3  H31  SING N N 9  
VCA C3  H32  SING N N 10 
VCA C4  C5   SING N N 11 
VCA C4  H41  SING N N 12 
VCA C4  H42  SING N N 13 
VCA C5  C6   SING N N 14 
VCA C5  H51  SING N N 15 
VCA C5  H52  SING N N 16 
VCA C6  C7   SING N N 17 
VCA C6  H61  SING N N 18 
VCA C6  H62  SING N N 19 
VCA C7  C8   SING N N 20 
VCA C7  H71  SING N N 21 
VCA C7  H72  SING N N 22 
VCA C8  C9   SING N N 23 
VCA C8  H81  SING N N 24 
VCA C8  H82  SING N N 25 
VCA C9  C10  SING N N 26 
VCA C9  H91  SING N N 27 
VCA C9  H92  SING N N 28 
VCA C10 C11  SING N N 29 
VCA C10 H101 SING N N 30 
VCA C10 H102 SING N N 31 
VCA C11 C12  DOUB N Z 32 
VCA C11 H11  SING N N 33 
VCA C12 C13  SING N N 34 
VCA C12 H12  SING N N 35 
VCA C13 C14  SING N N 36 
VCA C13 H131 SING N N 37 
VCA C13 H132 SING N N 38 
VCA C14 C15  SING N N 39 
VCA C14 H141 SING N N 40 
VCA C14 H142 SING N N 41 
VCA C15 C16  SING N N 42 
VCA C15 H151 SING N N 43 
VCA C15 H152 SING N N 44 
VCA C16 C17  SING N N 45 
VCA C16 H161 SING N N 46 
VCA C16 H162 SING N N 47 
VCA C17 C18  SING N N 48 
VCA C17 H171 SING N N 49 
VCA C17 H172 SING N N 50 
VCA C18 H181 SING N N 51 
VCA C18 H182 SING N N 52 
VCA 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 
VCA SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCC\C=C/CCCCCC                                                                                       
VCA 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/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-/f/h19H 
VCA InChIKey         InChI                1.02b UWHZIFQPPBDJPM-IFDSLVJTDB                                                                                        
VCA SMILES_CANONICAL CACTVS               3.341 CCCCCC\C=C/CCCCCCCCCC(O)=O                                                                                       
VCA SMILES           CACTVS               3.341 CCCCCCC=CCCCCCCCCCC(O)=O                                                                                         
VCA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC=CCCCCCCCCCC(=O)O                                                                                         
VCA SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC=CCCCCCCCCCC(=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 
VCA "SYSTEMATIC NAME" ACDLabs              10.04 "(11Z)-octadec-11-enoic acid" 
VCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "octadec-11-enoic acid"       
# 
