data_PAM
# 
_chem_comp.id                                    PAM 
_chem_comp.name                                  "PALMITOLEIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H30 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                         ? 
_chem_comp.formula_weight                        254.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PAM 
_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        1FAG 
_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 
PAM C1   C1   C 0 1 N N N 141.304 -34.436 54.466 0.930  -0.174 -7.309 C1   PAM 1  
PAM O1   O1   O 0 1 N N N 140.794 -35.374 55.108 1.823  0.043  -8.288 O1   PAM 2  
PAM O2   O2   O 0 1 N N N 141.859 -33.468 55.018 -0.100 -0.755 -7.551 O2   PAM 3  
PAM C2   C2   C 0 1 N N N 141.231 -34.453 52.956 1.214  0.306  -5.909 C2   PAM 4  
PAM C3   C3   C 0 1 N N N 141.342 -35.844 52.359 0.045  -0.067 -4.995 C3   PAM 5  
PAM C4   C4   C 0 1 N N N 141.047 -35.786 50.867 0.334  0.420  -3.574 C4   PAM 6  
PAM C5   C5   C 0 1 N N N 141.014 -37.170 50.219 -0.834 0.047  -2.660 C5   PAM 7  
PAM C6   C6   C 0 1 N N N 140.810 -37.096 48.702 -0.546 0.535  -1.238 C6   PAM 8  
PAM C7   C7   C 0 1 N N N 139.346 -36.913 48.307 -1.714 0.162  -0.324 C7   PAM 9  
PAM C8   C8   C 0 1 N N N 139.181 -36.413 46.862 -1.426 0.650  1.096  C8   PAM 10 
PAM C9   C9   C 0 1 N N N 139.768 -37.316 45.797 -2.577 0.282  1.997  C9   PAM 11 
PAM C10  C10  C 0 1 N N N 139.994 -36.836 44.510 -2.355 -0.377 3.107  C10  PAM 12 
PAM C11  C11  C 0 1 N N N 139.655 -35.399 44.149 -0.942 -0.631 3.563  C11  PAM 13 
PAM C12  C12  C 0 1 N N N 140.374 -34.855 42.915 -0.778 -0.153 5.006  C12  PAM 14 
PAM C13  C13  C 0 1 N N N 140.044 -35.648 41.661 0.657  -0.411 5.469  C13  PAM 15 
PAM C14  C14  C 0 1 N N N 138.650 -35.358 41.130 0.821  0.067  6.913  C14  PAM 16 
PAM C15  C15  C 0 1 N N N 138.550 -34.020 40.443 2.256  -0.190 7.376  C15  PAM 17 
PAM C16  C16  C 0 1 N N N 137.331 -33.908 39.575 2.420  0.287  8.820  C16  PAM 18 
PAM HO1  HO1  H 0 1 N N N 140.370 -36.112 54.686 1.641  -0.264 -9.186 HO1  PAM 19 
PAM H21  1H2  H 0 1 N N N 140.305 -33.943 52.600 1.339  1.389  -5.915 H21  PAM 20 
PAM H22  2H2  H 0 1 N N N 141.997 -33.772 52.516 2.127  -0.162 -5.542 H22  PAM 21 
PAM H31  1H3  H 0 1 N N N 142.329 -36.316 52.574 -0.079 -1.149 -4.989 H31  PAM 22 
PAM H32  2H3  H 0 1 N N N 140.693 -36.580 52.887 -0.866 0.402  -5.362 H32  PAM 23 
PAM H41  1H4  H 0 1 N N N 140.102 -35.227 50.667 0.459  1.503  -3.580 H41  PAM 24 
PAM H42  2H4  H 0 1 N N N 141.767 -35.115 50.342 1.247  -0.048 -3.207 H42  PAM 25 
PAM H51  1H5  H 0 1 N N N 141.927 -37.756 50.474 -0.959 -1.035 -2.654 H51  PAM 26 
PAM H52  2H5  H 0 1 N N N 140.245 -37.820 50.697 -1.747 0.516  -3.027 H52  PAM 27 
PAM H61  1H6  H 0 1 N N N 141.446 -36.298 48.252 -0.421 1.618  -1.244 H61  PAM 28 
PAM H62  2H6  H 0 1 N N N 141.250 -37.986 48.196 0.366  0.066  -0.871 H62  PAM 29 
PAM H71  1H7  H 0 1 N N N 138.765 -37.850 48.475 -1.839 -0.920 -0.318 H71  PAM 30 
PAM H72  2H7  H 0 1 N N N 138.818 -36.243 49.025 -2.627 0.631  -0.691 H72  PAM 31 
PAM H81  1H8  H 0 1 N N N 138.105 -36.212 46.645 -1.301 1.732  1.090  H81  PAM 32 
PAM H82  2H8  H 0 1 N N N 139.595 -35.382 46.762 -0.513 0.180  1.463  H82  PAM 33 
PAM H9   H9   H 0 1 N N N 140.043 -38.370 45.966 -3.584 0.562  1.727  H9   PAM 34 
PAM H10  H10  H 0 1 N N N 140.424 -37.565 43.803 -3.186 -0.739 3.695  H10  PAM 35 
PAM H111 1H11 H 0 0 N N N 138.552 -35.281 44.034 -0.249 -0.089 2.919  H111 PAM 36 
PAM H112 2H11 H 0 0 N N N 139.832 -34.730 45.023 -0.729 -1.699 3.507  H112 PAM 37 
PAM H121 1H12 H 0 0 N N N 140.164 -33.769 42.772 -1.470 -0.695 5.650  H121 PAM 38 
PAM H122 2H12 H 0 0 N N N 141.475 -34.802 43.080 -0.991 0.914  5.062  H122 PAM 39 
PAM H131 1H13 H 0 0 N N N 140.814 -35.484 40.871 1.349  0.131  4.826  H131 PAM 40 
PAM H132 2H13 H 0 0 N N N 140.187 -36.740 41.830 0.870  -1.478 5.414  H132 PAM 41 
PAM H141 1H14 H 0 0 N N N 138.300 -36.177 40.459 0.128  -0.475 7.557  H141 PAM 42 
PAM H142 2H14 H 0 0 N N N 137.888 -35.448 41.939 0.608  1.134  6.968  H142 PAM 43 
PAM H151 1H15 H 0 0 N N N 138.594 -33.185 41.181 2.949  0.351  6.733  H151 PAM 44 
PAM H152 2H15 H 0 0 N N N 139.476 -33.796 39.864 2.469  -1.258 7.321  H152 PAM 45 
PAM H161 1H16 H 0 0 N N N 137.257 -32.918 39.066 3.443  0.103  9.150  H161 PAM 46 
PAM H162 2H16 H 0 0 N N N 137.286 -34.742 38.836 2.207  1.355  8.875  H162 PAM 47 
PAM H163 3H16 H 0 0 N N N 136.404 -34.131 40.154 1.728  -0.254 9.464  H163 PAM 48 
# 
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 
PAM C1  O1   SING N N 1  
PAM C1  O2   DOUB N N 2  
PAM C1  C2   SING N N 3  
PAM O1  HO1  SING N N 4  
PAM C2  C3   SING N N 5  
PAM C2  H21  SING N N 6  
PAM C2  H22  SING N N 7  
PAM C3  C4   SING N N 8  
PAM C3  H31  SING N N 9  
PAM C3  H32  SING N N 10 
PAM C4  C5   SING N N 11 
PAM C4  H41  SING N N 12 
PAM C4  H42  SING N N 13 
PAM C5  C6   SING N N 14 
PAM C5  H51  SING N N 15 
PAM C5  H52  SING N N 16 
PAM C6  C7   SING N N 17 
PAM C6  H61  SING N N 18 
PAM C6  H62  SING N N 19 
PAM C7  C8   SING N N 20 
PAM C7  H71  SING N N 21 
PAM C7  H72  SING N N 22 
PAM C8  C9   SING N N 23 
PAM C8  H81  SING N N 24 
PAM C8  H82  SING N N 25 
PAM C9  C10  DOUB N Z 26 
PAM C9  H9   SING N N 27 
PAM C10 C11  SING N N 28 
PAM C10 H10  SING N N 29 
PAM C11 C12  SING N N 30 
PAM C11 H111 SING N N 31 
PAM C11 H112 SING N N 32 
PAM C12 C13  SING N N 33 
PAM C12 H121 SING N N 34 
PAM C12 H122 SING N N 35 
PAM C13 C14  SING N N 36 
PAM C13 H131 SING N N 37 
PAM C13 H132 SING N N 38 
PAM C14 C15  SING N N 39 
PAM C14 H141 SING N N 40 
PAM C14 H142 SING N N 41 
PAM C15 C16  SING N N 42 
PAM C15 H151 SING N N 43 
PAM C15 H152 SING N N 44 
PAM C16 H161 SING N N 45 
PAM C16 H162 SING N N 46 
PAM C16 H163 SING N N 47 
# 
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 
PAM SMILES           ACDLabs              10.04 O=C(O)CCCCCCC\C=C/CCCCCC                                                                                   
PAM InChI            InChI                1.02b InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H 
PAM InChIKey         InChI                1.02b SECPZKHBENQXJG-YWNDSYMMDX                                                                                  
PAM SMILES_CANONICAL CACTVS               3.341 CCCCCC\C=C/CCCCCCCC(O)=O                                                                                   
PAM SMILES           CACTVS               3.341 CCCCCCC=CCCCCCCCC(O)=O                                                                                     
PAM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC\C=C/CCCCCCCC(=O)O                                                                                   
PAM SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC=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 
PAM "SYSTEMATIC NAME" ACDLabs              10.04 "(9Z)-hexadec-9-enoic acid" 
PAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-hexadec-9-enoic acid"  
# 
