data_T80
# 
_chem_comp.id                                    T80 
_chem_comp.name                                  "METHYLPENTA(OXYETHYL) HEPTADECANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H58 O7" 
_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                        518.767 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T80 
_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        1LBT 
_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 
T80 C1   C1   C 0 1 N N N -11.076 34.941 30.581 -2.385 -0.596 -15.455 C1   T80 1  
T80 O2   O2   O 0 1 N N N -11.259 34.731 31.879 -2.756 0.068  -14.246 O2   T80 2  
T80 C3   C3   C 0 1 N N N -10.144 34.971 32.611 -1.653 0.899  -13.877 C3   T80 3  
T80 C4   C4   C 0 1 N N N -9.226  33.679 32.683 -1.986 1.644  -12.582 C4   T80 4  
T80 O5   O5   O 0 1 N N N -7.931  34.010 32.456 -2.241 0.699  -11.541 O5   T80 5  
T80 C6   C6   C 0 1 N N N -7.129  32.942 32.400 -2.544 1.452  -10.365 C6   T80 6  
T80 C7   C7   C 0 1 N N N -6.466  32.861 31.000 -2.828 0.495  -9.206  C7   T80 7  
T80 O8   O8   O 0 1 N N N -5.353  32.153 31.073 -1.678 -0.317 -8.967  O8   T80 8  
T80 C9   C9   C 0 1 N N N -5.263  31.260 30.110 -2.004 -1.185 -7.879  C9   T80 9  
T80 C10  C10  C 0 1 N N N -4.280  31.766 29.039 -0.808 -2.088 -7.570  C10  T80 10 
T80 O11  O11  O 0 1 N N N -3.516  30.778 28.615 0.317  -1.282 -7.216  O11  T80 11 
T80 C12  C12  C 0 1 N N N -4.043  30.144 27.582 1.396  -2.178 -6.941  C12  T80 12 
T80 C13  C13  C 0 1 N N N -3.092  30.220 26.389 2.639  -1.375 -6.553  C13  T80 13 
T80 O14  O14  O 0 1 N N N -3.387  29.270 25.536 2.359  -0.595 -5.389  O14  T80 14 
T80 C15  C15  C 0 1 N N N -2.394  29.050 24.705 3.552  0.126  -5.078  C15  T80 15 
T80 C16  C16  C 0 1 N N N -2.936  28.501 23.379 3.319  0.986  -3.835  C16  T80 16 
T80 O17  O17  O 0 1 N N N -2.960  27.256 23.202 2.965  0.132  -2.715  O17  T80 17 
T80 C18  C18  C 0 1 N N N -4.151  26.812 23.086 2.714  0.672  -1.512  C18  T80 18 
T80 O19  O19  O 0 1 N N N -4.495  26.549 21.834 2.781  1.869  -1.361  O19  T80 19 
T80 C20  C20  C 0 1 N N N -5.016  26.602 24.377 2.347  -0.214 -0.350  C20  T80 20 
T80 C21  C21  C 0 1 N N N -5.811  25.260 24.323 2.113  0.645  0.893   C21  T80 21 
T80 C22  C22  C 0 1 N N N -6.862  25.176 25.490 1.741  -0.254 2.073   C22  T80 22 
T80 C23  C23  C 0 1 N N N -7.872  26.320 25.421 1.508  0.605  3.316   C23  T80 23 
T80 C24  C24  C 0 1 N N N -7.568  27.349 26.496 1.135  -0.294 4.496   C24  T80 24 
T80 C25  C25  C 0 1 N N N -7.988  26.822 27.853 0.902  0.565  5.740   C25  T80 25 
T80 C26  C26  C 0 1 N N N -7.700  27.862 28.926 0.529  -0.334 6.920   C26  T80 26 
T80 C27  C27  C 0 1 N N N -7.344  27.190 30.244 0.296  0.525  8.164   C27  T80 27 
T80 C28  C28  C 0 1 N N N -6.536  28.165 31.106 -0.076 -0.374 9.343   C28  T80 28 
T80 C29  C29  C 0 1 N N N -6.761  27.888 32.601 -0.309 0.485  10.587  C29  T80 29 
T80 C30  C30  C 0 1 N N N -5.728  26.858 33.111 -0.682 -0.415 11.767  C30  T80 30 
T80 C31  C31  C 0 1 N N N -5.186  27.278 34.502 -0.915 0.444  13.011  C31  T80 31 
T80 C32  C32  C 0 1 N N N -3.751  27.848 34.384 -1.287 -0.455 14.191  C32  T80 32 
T80 C33  C33  C 0 1 N N N -3.793  29.366 34.128 -1.521 0.404  15.434  C33  T80 33 
T80 C34  C34  C 0 1 N N N -2.507  29.817 33.418 -1.893 -0.495 16.614  C34  T80 34 
T80 C35  C35  C 0 1 N N N -2.740  31.147 32.662 -2.127 0.364  17.858  C35  T80 35 
T80 C36  C36  C 0 1 N N N -1.530  32.100 32.846 -2.499 -0.535 19.038  C36  T80 36 
T80 H11  1H1  H 0 1 N N N -11.993 34.743 29.978 -1.491 -1.195 -15.281 H11  T80 37 
T80 H12  2H1  H 0 1 N N N -10.688 35.969 30.393 -3.200 -1.245 -15.777 H12  T80 38 
T80 H13  3H1  H 0 1 N N N -10.211 34.349 30.198 -2.182 0.143  -16.229 H13  T80 39 
T80 H31  1H3  H 0 1 N N N -9.582  35.854 32.228 -1.459 1.620  -14.671 H31  T80 40 
T80 H32  2H3  H 0 1 N N N -10.393 35.356 33.627 -0.768 0.281  -13.723 H32  T80 41 
T80 H41  1H4  H 0 1 N N N -9.352  33.131 33.645 -2.871 2.262  -12.736 H41  T80 42 
T80 H42  2H4  H 0 1 N N N -9.578  32.878 31.991 -1.145 2.277  -12.301 H42  T80 43 
T80 H61  1H6  H 0 1 N N N -6.376  32.938 33.222 -3.422 2.072  -10.547 H61  T80 44 
T80 H62  2H6  H 0 1 N N N -7.663  32.000 32.667 -1.696 2.088  -10.112 H62  T80 45 
T80 H71  1H7  H 0 1 N N N -7.165  32.464 30.227 -3.676 -0.140 -9.459  H71  T80 46 
T80 H72  2H7  H 0 1 N N N -6.292  33.870 30.558 -3.060 1.069  -8.309  H72  T80 47 
T80 H91  1H9  H 0 1 N N N -4.987  30.250 30.494 -2.863 -1.799 -8.149  H91  T80 48 
T80 H92  2H9  H 0 1 N N N -6.258  30.999 29.680 -2.246 -0.589 -6.999  H92  T80 49 
T80 H101 1H10 H 0 0 N N N -4.806  32.274 28.198 -0.566 -2.684 -8.450  H101 T80 50 
T80 H102 2H10 H 0 0 N N N -3.677  32.630 29.403 -1.057 -2.749 -6.740  H102 T80 51 
T80 H121 1H12 H 0 0 N N N -4.319  29.093 27.831 1.610  -2.773 -7.829  H121 T80 52 
T80 H122 2H12 H 0 0 N N N -5.061  30.523 27.331 1.119  -2.838 -6.119  H122 T80 53 
T80 H131 1H13 H 0 0 N N N -3.091  31.228 25.913 2.916  -0.715 -7.374  H131 T80 54 
T80 H132 2H13 H 0 0 N N N -2.021  30.190 26.700 3.462  -2.059 -6.343  H132 T80 55 
T80 H151 1H15 H 0 0 N N N -1.763  29.957 24.556 3.817  0.768  -5.919  H151 T80 56 
T80 H152 2H15 H 0 0 N N N -1.617  28.384 25.147 4.363  -0.575 -4.887  H152 T80 57 
T80 H161 1H16 H 0 0 N N N -3.960  28.908 23.212 2.507  1.689  -4.026  H161 T80 58 
T80 H162 2H16 H 0 0 N N N -2.376  28.973 22.538 4.229  1.538  -3.598  H162 T80 59 
T80 H201 1H20 H 0 0 N N N -4.393  26.670 25.299 3.158  -0.916 -0.159  H201 T80 60 
T80 H202 2H20 H 0 0 N N N -5.692  27.469 24.559 1.437  -0.765 -0.587  H202 T80 61 
T80 H211 1H21 H 0 0 N N N -6.289  25.106 23.327 1.302  1.348  0.702   H211 T80 62 
T80 H212 2H21 H 0 0 N N N -5.128  24.378 24.321 3.023  1.197  1.130   H212 T80 63 
T80 H221 1H22 H 0 0 N N N -7.370  24.184 25.509 2.552  -0.956 2.264   H221 T80 64 
T80 H222 2H22 H 0 0 N N N -6.362  25.133 26.485 0.831  -0.805 1.836   H222 T80 65 
T80 H231 1H23 H 0 0 N N N -7.915  26.777 24.405 0.696  1.308  3.125   H231 T80 66 
T80 H232 2H23 H 0 0 N N N -8.923  25.952 25.479 2.418  1.156  3.553   H232 T80 67 
T80 H241 1H24 H 0 0 N N N -6.498  27.663 26.482 1.946  -0.997 4.687   H241 T80 68 
T80 H242 2H24 H 0 0 N N N -8.031  28.337 26.270 0.225  -0.845 4.260   H242 T80 69 
T80 H251 1H25 H 0 0 N N N -9.053  26.495 27.863 0.091  1.268  5.549   H251 T80 70 
T80 H252 2H25 H 0 0 N N N -7.514  25.839 28.085 1.812  1.116  5.977   H252 T80 71 
T80 H261 1H26 H 0 0 N N N -6.912  28.581 28.603 1.340  -1.037 7.111   H261 T80 72 
T80 H262 2H26 H 0 0 N N N -8.545  28.580 29.043 -0.380 -0.886 6.683   H262 T80 73 
T80 H271 1H27 H 0 0 N N N -8.242  26.800 30.776 -0.514 1.227  7.972   H271 T80 74 
T80 H272 2H27 H 0 0 N N N -6.815  26.219 30.094 1.206  1.076  8.400   H272 T80 75 
T80 H281 1H28 H 0 0 N N N -5.452  28.148 30.842 0.734  -1.077 9.535   H281 T80 76 
T80 H282 2H28 H 0 0 N N N -6.756  29.226 30.845 -0.986 -0.926 9.107   H282 T80 77 
T80 H291 1H29 H 0 0 N N N -6.749  28.824 33.205 -1.120 1.187  10.396  H291 T80 78 
T80 H292 2H29 H 0 0 N N N -7.808  27.569 32.813 0.600  1.036  10.824  H292 T80 79 
T80 H301 1H30 H 0 0 N N N -6.144  25.823 33.122 0.129  -1.117 11.958  H301 T80 80 
T80 H302 2H30 H 0 0 N N N -4.905  26.697 32.376 -1.592 -0.966 11.530  H302 T80 81 
T80 H311 1H31 H 0 0 N N N -5.872  27.991 35.013 -1.726 1.147  12.820  H311 T80 82 
T80 H312 2H31 H 0 0 N N N -5.237  26.439 35.235 -0.005 0.996  13.247  H312 T80 83 
T80 H321 1H32 H 0 0 N N N -3.129  27.594 35.274 -0.476 -1.157 14.382  H321 T80 84 
T80 H322 2H32 H 0 0 N N N -3.154  27.313 33.608 -2.197 -1.006 13.954  H322 T80 85 
T80 H331 1H33 H 0 0 N N N -4.707  29.669 33.567 -2.332 1.107  15.243  H331 T80 86 
T80 H332 2H33 H 0 0 N N N -3.976  29.942 35.064 -0.611 0.955  15.671  H332 T80 87 
T80 H341 1H34 H 0 0 N N N -1.647  29.887 34.124 -1.082 -1.198 16.805  H341 T80 88 
T80 H342 2H34 H 0 0 N N N -2.105  29.023 32.745 -2.803 -1.046 16.378  H342 T80 89 
T80 H351 1H35 H 0 0 N N N -2.971  30.975 31.584 -2.938 1.067  17.667  H351 T80 90 
T80 H352 2H35 H 0 0 N N N -3.697  31.631 32.963 -1.217 0.915  18.095  H352 T80 91 
T80 H361 1H36 H 0 0 N N N -1.697  33.058 32.301 -2.666 0.077  19.924  H361 T80 92 
T80 H362 2H36 H 0 0 N N N -1.298  32.271 33.923 -3.409 -1.086 18.801  H362 T80 93 
T80 H363 3H36 H 0 0 N N N -0.572  31.615 32.544 -1.688 -1.238 19.229  H363 T80 94 
# 
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 
T80 C1  O2   SING N N 1  
T80 C1  H11  SING N N 2  
T80 C1  H12  SING N N 3  
T80 C1  H13  SING N N 4  
T80 O2  C3   SING N N 5  
T80 C3  C4   SING N N 6  
T80 C3  H31  SING N N 7  
T80 C3  H32  SING N N 8  
T80 C4  O5   SING N N 9  
T80 C4  H41  SING N N 10 
T80 C4  H42  SING N N 11 
T80 O5  C6   SING N N 12 
T80 C6  C7   SING N N 13 
T80 C6  H61  SING N N 14 
T80 C6  H62  SING N N 15 
T80 C7  O8   SING N N 16 
T80 C7  H71  SING N N 17 
T80 C7  H72  SING N N 18 
T80 O8  C9   SING N N 19 
T80 C9  C10  SING N N 20 
T80 C9  H91  SING N N 21 
T80 C9  H92  SING N N 22 
T80 C10 O11  SING N N 23 
T80 C10 H101 SING N N 24 
T80 C10 H102 SING N N 25 
T80 O11 C12  SING N N 26 
T80 C12 C13  SING N N 27 
T80 C12 H121 SING N N 28 
T80 C12 H122 SING N N 29 
T80 C13 O14  SING N N 30 
T80 C13 H131 SING N N 31 
T80 C13 H132 SING N N 32 
T80 O14 C15  SING N N 33 
T80 C15 C16  SING N N 34 
T80 C15 H151 SING N N 35 
T80 C15 H152 SING N N 36 
T80 C16 O17  SING N N 37 
T80 C16 H161 SING N N 38 
T80 C16 H162 SING N N 39 
T80 O17 C18  SING N N 40 
T80 C18 O19  DOUB N N 41 
T80 C18 C20  SING N N 42 
T80 C20 C21  SING N N 43 
T80 C20 H201 SING N N 44 
T80 C20 H202 SING N N 45 
T80 C21 C22  SING N N 46 
T80 C21 H211 SING N N 47 
T80 C21 H212 SING N N 48 
T80 C22 C23  SING N N 49 
T80 C22 H221 SING N N 50 
T80 C22 H222 SING N N 51 
T80 C23 C24  SING N N 52 
T80 C23 H231 SING N N 53 
T80 C23 H232 SING N N 54 
T80 C24 C25  SING N N 55 
T80 C24 H241 SING N N 56 
T80 C24 H242 SING N N 57 
T80 C25 C26  SING N N 58 
T80 C25 H251 SING N N 59 
T80 C25 H252 SING N N 60 
T80 C26 C27  SING N N 61 
T80 C26 H261 SING N N 62 
T80 C26 H262 SING N N 63 
T80 C27 C28  SING N N 64 
T80 C27 H271 SING N N 65 
T80 C27 H272 SING N N 66 
T80 C28 C29  SING N N 67 
T80 C28 H281 SING N N 68 
T80 C28 H282 SING N N 69 
T80 C29 C30  SING N N 70 
T80 C29 H291 SING N N 71 
T80 C29 H292 SING N N 72 
T80 C30 C31  SING N N 73 
T80 C30 H301 SING N N 74 
T80 C30 H302 SING N N 75 
T80 C31 C32  SING N N 76 
T80 C31 H311 SING N N 77 
T80 C31 H312 SING N N 78 
T80 C32 C33  SING N N 79 
T80 C32 H321 SING N N 80 
T80 C32 H322 SING N N 81 
T80 C33 C34  SING N N 82 
T80 C33 H331 SING N N 83 
T80 C33 H332 SING N N 84 
T80 C34 C35  SING N N 85 
T80 C34 H341 SING N N 86 
T80 C34 H342 SING N N 87 
T80 C35 C36  SING N N 88 
T80 C35 H351 SING N N 89 
T80 C35 H352 SING N N 90 
T80 C36 H361 SING N N 91 
T80 C36 H362 SING N N 92 
T80 C36 H363 SING N N 93 
# 
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 
T80 SMILES           ACDLabs              10.04 O=C(OCCOCCOCCOCCOCCOC)CCCCCCCCCCCCCCCCC                                                                                            
T80 InChI            InChI                1.02b InChI=1/C29H58O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(30)36-28-27-35-26-25-34-24-23-33-22-21-32-20-19-31-2/h3-28H2,1-2H3 
T80 InChIKey         InChI                1.02b AKUODCGCIHXMIY-UHFFFAOYAM                                                                                                          
T80 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC                                                                                            
T80 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC                                                                                            
T80 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC                                                                                            
T80 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC                                                                                            
# 
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 
T80 "SYSTEMATIC NAME" ACDLabs              10.04 "3,6,9,12,15-pentaoxahexadec-1-yl octadecanoate"                       
T80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl octadecanoate" 
# 
