data_12P
# 
_chem_comp.id                                    12P 
_chem_comp.name                                  "DODECAETHYLENE GLYCOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H50 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "POLYETHYLENE GLYCOL PEG400" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-15 
_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                        546.646 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     12P 
_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                  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 
12P O37  O37  O 0 1 N N N -0.275 -0.326  0.525   0.857  0.253  15.371  O37  12P 1  
12P C36  C36  C 0 1 N N N -0.390 0.568   -0.550  1.476  -0.759 14.576  C36  12P 2  
12P C35  C35  C 0 1 N N N -0.526 -0.320  -1.772  0.424  -1.422 13.685  C35  12P 3  
12P O34  O34  O 0 1 N N N 0.739  -0.789  -2.215  -0.164 -0.440 12.831  O34  12P 4  
12P C33  C33  C 0 1 N N N 0.667  -1.510  -3.461  -1.133 -1.118 12.028  C33  12P 5  
12P C32  C32  C 0 1 N N N 0.852  -0.592  -4.674  -1.805 -0.117 11.086  C32  12P 6  
12P O31  O31  O 0 1 N N N 1.669  -1.254  -5.644  -0.818 0.476  10.241  O31  12P 7  
12P C30  C30  C 0 1 N N N 1.113  -1.189  -6.961  -1.504 1.396  9.388   C30  12P 8  
12P C29  C29  C 0 1 N N N 2.248  -1.119  -7.990  -0.499 2.071  8.453   C29  12P 9  
12P O28  O28  O 0 1 N N N 2.152  -2.193  -8.943  0.151  1.079  7.657   O28  12P 10 
12P C27  C27  C 0 1 N N N 3.251  -2.145  -9.856  1.072  1.768  6.809   C27  12P 11 
12P C26  C26  C 0 1 N N N 2.692  -2.072  -11.260 1.806  0.757  5.925   C26  12P 12 
12P O25  O25  O 0 1 N N N 3.644  -2.591  -12.190 0.859  0.049  5.123   O25  12P 13 
12P C24  C24  C 0 1 N N N 3.413  -2.290  -13.553 1.602  -0.874 4.325   C24  12P 14 
12P C23  C23  C 0 1 N N N 3.701  -3.485  -14.459 0.641  -1.669 3.438   C23  12P 15 
12P O22  O22  O 0 1 N N N 4.560  -2.971  -15.467 -0.073 -0.772 2.587   O22  12P 16 
12P C21  C21  C 0 1 N N N 5.482  -3.923  -16.049 -0.949 -1.570 1.788   C21  12P 17 
12P C20  C20  C 0 1 N N N 4.984  -4.430  -17.421 -1.749 -0.666 0.848   C20  12P 18 
12P O19  O19  O 0 1 N N N 5.608  -3.862  -18.574 -0.851 0.052  0.000   O19  12P 19 
12P C18  C18  C 0 1 N N N 5.254  -4.587  -19.760 -1.654 0.874  -0.848  C18  12P 20 
12P C17  C17  C 0 1 N N N 6.441  -4.824  -20.673 -0.750 1.674  -1.788  C17  12P 21 
12P O16  O16  O 0 1 N N N 6.138  -4.447  -22.019 0.020  0.775  -2.587  O16  12P 22 
12P C15  C15  C 0 1 N N N 6.679  -5.293  -23.066 0.840  1.578  -3.438  C15  12P 23 
12P C14  C14  C 0 1 N N N 7.174  -4.537  -24.300 1.696  0.672  -4.325  C14  12P 24 
12P O13  O13  O 0 1 N N N 7.148  -5.459  -25.401 0.846  -0.153 -5.123  O13  12P 25 
12P C12  C12  C 0 1 N N N 7.780  -4.968  -26.606 1.700  -0.972 -5.925  C12  12P 26 
12P C11  C11  C 0 1 N N N 8.151  -6.098  -27.520 0.848  -1.885 -6.809  C11  12P 27 
12P O10  O10  O 0 1 N N N 8.282  -5.681  -28.856 0.018  -1.089 -7.657  O10  12P 28 
12P C9   C9   C 0 1 N N N 8.336  -6.844  -29.684 -0.748 -1.995 -8.453  C9   12P 29 
12P C8   C8   C 0 1 N N N 8.273  -6.512  -31.184 -1.663 -1.202 -9.388  C8   12P 30 
12P O7   O7   O 0 1 N N N 7.843  -7.623  -31.990 -0.870 -0.373 -10.241 O7   12P 31 
12P C6   C6   C 0 1 N N N 6.439  -7.683  -32.313 -1.777 0.337  -11.086 C6   12P 32 
12P C5   C5   C 0 1 N N N 5.726  -8.749  -31.480 -0.988 1.248  -12.028 C5   12P 33 
12P O4   O4   O 0 1 N N N 5.195  -9.765  -32.331 -0.110 0.457  -12.831 O4   12P 34 
12P C3   C3   C 0 1 N N N 5.232  -11.099 -31.810 0.594  1.360  -13.685 C3   12P 35 
12P C2   C2   C 0 1 N N N 5.798  -12.041 -32.883 1.557  0.573  -14.576 C2   12P 36 
12P O1   O1   O 0 1 N N N 5.311  -13.374 -32.780 0.819  -0.356 -15.371 O1   12P 37 
12P H37  H37  H 0 1 N N N -0.190 0.230   1.290   1.552  0.645  15.916  H37  12P 38 
12P H361 1H36 H 0 0 N N N 0.441  1.308   -0.616  1.926  -1.508 15.228  H361 12P 39 
12P H362 2H36 H 0 0 N N N -1.212 1.313   -0.436  2.249  -0.309 13.952  H362 12P 40 
12P H351 1H35 H 0 0 N N N -1.081 0.194   -2.591  -0.348 -1.872 14.309  H351 12P 41 
12P H352 2H35 H 0 0 N N N -1.233 -1.163  -1.588  0.897  -2.195 13.079  H352 12P 42 
12P H331 1H33 H 0 0 N N N -0.282 -2.091  -3.536  -1.886 -1.572 12.673  H331 12P 43 
12P H332 2H33 H 0 0 N N N 1.394  -2.355  -3.480  -0.640 -1.894 11.443  H332 12P 44 
12P H321 1H32 H 0 0 N N N 1.257  0.408   -4.391  -2.297 0.658  11.671  H321 12P 45 
12P H322 2H32 H 0 0 N N N -0.121 -0.253  -5.100  -2.544 -0.634 10.474  H322 12P 46 
12P H301 1H30 H 0 0 N N N 0.390  -0.348  -7.073  -2.000 2.153  9.996   H301 12P 47 
12P H302 2H30 H 0 0 N N N 0.410  -2.030  -7.164  -2.246 0.860  8.798   H302 12P 48 
12P H291 1H29 H 0 0 N N N 3.248  -1.096  -7.497  0.243  2.608  9.043   H291 12P 49 
12P H292 2H29 H 0 0 N N N 2.284  -0.125  -8.494  -1.022 2.772  7.803   H292 12P 50 
12P H271 1H27 H 0 0 N N N 3.962  -2.993  -9.719  1.794  2.308  7.420   H271 12P 51 
12P H272 2H27 H 0 0 N N N 3.962  -1.316  -9.632  0.528  2.473  6.180   H272 12P 52 
12P H261 1H26 H 0 0 N N N 2.365  -1.040  -11.527 2.349  0.052  6.554   H261 12P 53 
12P H262 2H26 H 0 0 N N N 1.704  -2.582  -11.344 2.508  1.283  5.278   H262 12P 54 
12P H241 1H24 H 0 0 N N N 3.991  -1.391  -13.873 2.147  -1.558 4.975   H241 12P 55 
12P H242 2H24 H 0 0 N N N 2.380  -1.901  -13.712 2.307  -0.327 3.699   H242 12P 56 
12P H231 1H23 H 0 0 N N N 2.787  -3.987  -14.853 -0.063 -2.216 4.065   H231 12P 57 
12P H232 2H23 H 0 0 N N N 4.110  -4.373  -13.923 1.208  -2.373 2.829   H232 12P 58 
12P H211 1H21 H 0 0 N N N 5.688  -4.769  -15.352 -1.633 -2.118 2.435   H211 12P 59 
12P H212 2H21 H 0 0 N N N 6.512  -3.502  -16.120 -0.361 -2.276 1.200   H212 12P 60 
12P H201 1H20 H 0 0 N N N 3.879  -4.301  -17.490 -2.336 0.039  1.436   H201 12P 61 
12P H202 2H20 H 0 0 N N N 5.062  -5.542  -17.461 -2.416 -1.275 0.239   H202 12P 62 
12P H181 1H18 H 0 0 N N N 4.423  -4.082  -20.306 -2.243 1.560  -0.239  H181 12P 63 
12P H182 2H18 H 0 0 N N N 4.745  -5.546  -19.507 -2.323 0.245  -1.436  H182 12P 64 
12P H171 1H17 H 0 0 N N N 6.802  -5.877  -20.613 -0.081 2.303  -1.200  H171 12P 65 
12P H172 2H17 H 0 0 N N N 7.356  -4.309  -20.298 -1.363 2.301  -2.435  H172 12P 66 
12P H151 1H15 H 0 0 N N N 5.936  -6.071  -23.359 1.489  2.208  -2.829  H151 12P 67 
12P H152 2H15 H 0 0 N N N 7.488  -5.944  -22.660 0.207  2.207  -4.065  H152 12P 68 
12P H141 1H14 H 0 0 N N N 8.172  -4.063  -24.151 2.329  0.043  -3.699  H141 12P 69 
12P H142 2H14 H 0 0 N N N 6.600  -3.602  -24.499 2.321  1.285  -4.975  H142 12P 70 
12P H121 1H12 H 0 0 N N N 8.659  -4.322  -26.375 2.333  -1.579 -5.278  H121 12P 71 
12P H122 2H12 H 0 0 N N N 7.145  -4.212  -27.124 2.325  -0.338 -6.554  H122 12P 72 
12P H111 1H11 H 0 0 N N N 7.429  -6.942  -27.430 0.223  -2.519 -6.180  H111 12P 73 
12P H112 2H11 H 0 0 N N N 9.074  -6.615  -27.167 1.499  -2.510 -7.420  H112 12P 74 
12P H91  1H9  H 0 1 N N N 7.540  -7.572  -29.402 -1.353 -2.627 -7.803  H91  12P 75 
12P H92  2H9  H 0 1 N N N 9.235  -7.460  -29.449 -0.076 -2.618 -9.043  H92  12P 76 
12P H81  1H8  H 0 1 N N N 9.250  -6.114  -31.544 -2.335 -0.579 -8.798  H81  12P 77 
12P H82  2H8  H 0 1 N N N 7.633  -5.617  -31.366 -2.248 -1.893 -9.996  H82  12P 78 
12P H61  1H6  H 0 1 N N N 6.276  -7.838  -33.405 -2.447 0.940  -10.474 H61  12P 79 
12P H62  2H6  H 0 1 N N N 5.951  -6.686  -32.208 -2.361 -0.373 -11.671 H62  12P 80 
12P H51  1H5  H 0 1 N N N 4.944  -8.307  -30.820 -0.405 1.958  -11.443 H51  12P 81 
12P H52  2H5  H 0 1 N N N 6.389  -9.172  -30.689 -1.680 1.790  -12.673 H52  12P 82 
12P H31  1H3  H 0 1 N N N 4.238  -11.435 -31.432 1.157  2.069  -13.079 H31  12P 83 
12P H32  2H3  H 0 1 N N N 5.794  -11.164 -30.849 -0.117 1.901  -14.309 H32  12P 84 
12P H21  1H2  H 0 1 N N N 6.913  -12.026 -32.874 2.270  0.032  -13.952 H21  12P 85 
12P H22  2H2  H 0 1 N N N 5.616  -11.632 -33.904 2.095  1.262  -15.228 H22  12P 86 
12P HO1  HO1  H 0 1 N N N 5.661  -13.957 -33.444 1.462  -0.830 -15.916 HO1  12P 87 
# 
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 
12P O37 C36  SING N N 1  
12P O37 H37  SING N N 2  
12P C36 C35  SING N N 3  
12P C36 H361 SING N N 4  
12P C36 H362 SING N N 5  
12P C35 O34  SING N N 6  
12P C35 H351 SING N N 7  
12P C35 H352 SING N N 8  
12P O34 C33  SING N N 9  
12P C33 C32  SING N N 10 
12P C33 H331 SING N N 11 
12P C33 H332 SING N N 12 
12P C32 O31  SING N N 13 
12P C32 H321 SING N N 14 
12P C32 H322 SING N N 15 
12P O31 C30  SING N N 16 
12P C30 C29  SING N N 17 
12P C30 H301 SING N N 18 
12P C30 H302 SING N N 19 
12P C29 O28  SING N N 20 
12P C29 H291 SING N N 21 
12P C29 H292 SING N N 22 
12P O28 C27  SING N N 23 
12P C27 C26  SING N N 24 
12P C27 H271 SING N N 25 
12P C27 H272 SING N N 26 
12P C26 O25  SING N N 27 
12P C26 H261 SING N N 28 
12P C26 H262 SING N N 29 
12P O25 C24  SING N N 30 
12P C24 C23  SING N N 31 
12P C24 H241 SING N N 32 
12P C24 H242 SING N N 33 
12P C23 O22  SING N N 34 
12P C23 H231 SING N N 35 
12P C23 H232 SING N N 36 
12P O22 C21  SING N N 37 
12P C21 C20  SING N N 38 
12P C21 H211 SING N N 39 
12P C21 H212 SING N N 40 
12P C20 O19  SING N N 41 
12P C20 H201 SING N N 42 
12P C20 H202 SING N N 43 
12P O19 C18  SING N N 44 
12P C18 C17  SING N N 45 
12P C18 H181 SING N N 46 
12P C18 H182 SING N N 47 
12P C17 O16  SING N N 48 
12P C17 H171 SING N N 49 
12P C17 H172 SING N N 50 
12P O16 C15  SING N N 51 
12P C15 C14  SING N N 52 
12P C15 H151 SING N N 53 
12P C15 H152 SING N N 54 
12P C14 O13  SING N N 55 
12P C14 H141 SING N N 56 
12P C14 H142 SING N N 57 
12P O13 C12  SING N N 58 
12P C12 C11  SING N N 59 
12P C12 H121 SING N N 60 
12P C12 H122 SING N N 61 
12P C11 O10  SING N N 62 
12P C11 H111 SING N N 63 
12P C11 H112 SING N N 64 
12P O10 C9   SING N N 65 
12P C9  C8   SING N N 66 
12P C9  H91  SING N N 67 
12P C9  H92  SING N N 68 
12P C8  O7   SING N N 69 
12P C8  H81  SING N N 70 
12P C8  H82  SING N N 71 
12P O7  C6   SING N N 72 
12P C6  C5   SING N N 73 
12P C6  H61  SING N N 74 
12P C6  H62  SING N N 75 
12P C5  O4   SING N N 76 
12P C5  H51  SING N N 77 
12P C5  H52  SING N N 78 
12P O4  C3   SING N N 79 
12P C3  C2   SING N N 80 
12P C3  H31  SING N N 81 
12P C3  H32  SING N N 82 
12P C2  O1   SING N N 83 
12P C2  H21  SING N N 84 
12P C2  H22  SING N N 85 
12P O1  HO1  SING N N 86 
# 
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 
12P SMILES           ACDLabs              10.04 O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO                                                                                                 
12P InChI            InChI                1.02b InChI=1/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2 
12P InChIKey         InChI                1.02b WRZXKWFJEFFURH-UHFFFAOYAA                                                                                                               
12P SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                   
12P SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                   
12P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O                                                                                                 
12P SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)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 
12P "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol                                                              
12P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
