data_OKA
# 
_chem_comp.id                                    OKA 
_chem_comp.name                                  "OKADAIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H68 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-24 
_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                        805.003 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OKA 
_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        1JK7 
_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 
OKA C1   C1   C 0 1 N N N 84.732 52.587 22.076 -3.944 -1.991 -3.731  C1   OKA 1   
OKA C2   C2   C 0 1 N N R 84.513 51.965 23.446 -2.873 -1.122 -4.339  C2   OKA 2   
OKA C3   C3   C 0 1 N N N 85.802 51.875 24.237 -2.425 -0.074 -3.318  C3   OKA 3   
OKA C4   C4   C 0 1 N N S 86.466 53.230 24.643 -1.230 0.701  -3.874  C4   OKA 4   
OKA C5   C5   C 0 1 N N N 87.707 53.102 25.389 -0.835 1.801  -2.886  C5   OKA 5   
OKA C6   C6   C 0 1 N N N 88.249 54.469 25.783 0.380  2.555  -3.436  C6   OKA 6   
OKA C7   C7   C 0 1 N N R 87.124 55.176 26.600 0.059  3.034  -4.856  C7   OKA 7   
OKA C8   C8   C 0 1 N N R 85.848 55.327 25.847 -0.394 1.834  -5.695  C8   OKA 8   
OKA C9   C9   C 0 1 N N N 84.710 55.906 26.538 -0.675 2.287  -7.101  C9   OKA 9   
OKA C10  C10  C 0 1 N N N 83.976 56.936 26.096 -0.366 1.567  -8.141  C10  OKA 10  
OKA C11  C11  C 0 1 N N N 84.289 57.572 24.750 0.299  0.224  -7.989  C11  OKA 11  
OKA C12  C12  C 0 1 N N S 85.153 56.620 23.873 0.188  -0.224 -6.529  C12  OKA 12  
OKA C13  C13  C 0 1 N N R 85.779 57.316 22.671 1.065  -1.457 -6.302  C13  OKA 13  
OKA C14  C14  C 0 1 N N N 86.619 56.349 21.922 1.099  -1.784 -4.831  C14  OKA 14  
OKA C15  C15  C 0 1 N N N 87.838 56.473 21.645 2.220  -1.672 -4.161  C15  OKA 15  
OKA C16  C16  C 0 1 N N R 88.779 55.518 20.926 2.255  -2.000 -2.691  C16  OKA 16  
OKA C17  C17  C 0 1 N N N 89.759 56.019 19.873 3.255  -3.145 -2.419  C17  OKA 17  
OKA C18  C18  C 0 1 N N N 91.015 55.100 19.992 3.903  -2.765 -1.068  C18  OKA 18  
OKA C19  C19  C 0 1 N N R 90.600 54.120 21.183 3.222  -1.435 -0.691  C19  OKA 19  
OKA C20  C20  C 0 1 N N N 91.755 53.791 22.041 4.236  -0.496 -0.042  C20  OKA 20  
OKA C21  C21  C 0 1 N N N 91.291 52.804 23.197 3.550  0.842  0.246   C21  OKA 21  
OKA C22  C22  C 0 1 N N R 90.652 51.576 22.506 2.272  0.587  1.056   C22  OKA 22  
OKA C23  C23  C 0 1 N N S 89.540 52.047 21.619 1.403  -0.450 0.340   C23  OKA 23  
OKA C24  C24  C 0 1 N N R 88.916 50.776 20.957 0.155  -0.746 1.190   C24  OKA 24  
OKA C25  C25  C 0 1 N N N 88.417 49.769 22.090 -0.438 0.596  1.607   C25  OKA 25  
OKA C26  C26  C 0 1 N N S 89.519 49.474 23.035 0.519  1.645  2.129   C26  OKA 26  
OKA C27  C27  C 0 1 N N S 90.659 48.496 22.606 1.113  1.181  3.461   C27  OKA 27  
OKA C28  C28  C 0 1 N N N 90.063 47.112 22.213 0.009  1.125  4.519   C28  OKA 28  
OKA C29  C29  C 0 1 N N S 91.105 46.058 21.731 0.602  0.661  5.851   C29  OKA 29  
OKA C30  C30  C 0 1 N N S 90.356 44.710 21.485 -0.501 0.605  6.909   C30  OKA 30  
OKA C31  C31  C 0 1 N N R 89.643 44.141 22.726 -1.158 1.981  7.035   C31  OKA 31  
OKA C32  C32  C 0 1 N N N 89.040 42.797 22.311 -2.281 1.908  8.075   C32  OKA 32  
OKA C33  C33  C 0 1 N N N 90.109 41.828 21.722 -1.708 1.338  9.377   C33  OKA 33  
OKA C34  C34  C 0 1 N N S 90.913 42.463 20.641 -1.014 0.007  9.075   C34  OKA 34  
OKA C35  C35  C 0 1 N N N 92.163 41.707 20.221 -0.467 -0.583 10.378  C35  OKA 35  
OKA C36  C36  C 0 1 N N N 92.731 42.215 18.865 0.255  -1.898 10.064  C36  OKA 36  
OKA C37  C37  C 0 1 N N N 91.724 42.366 17.751 -0.701 -2.810 9.287   C37  OKA 37  
OKA C38  C38  C 0 1 N N N 90.487 43.106 18.257 -1.234 -2.051 8.069   C38  OKA 38  
OKA C39  C39  C 0 1 N N N 90.551 43.942 23.975 -0.114 3.008  7.480   C39  OKA 39  
OKA C40  C40  C 0 1 N N N 91.757 46.519 20.442 1.215  -0.729 5.679   C40  OKA 40  
OKA C41  C41  C 0 1 N N N 87.232 49.366 22.103 -1.725 0.827  1.520   C41  OKA 41  
OKA C42  C42  C 0 1 N N N 84.766 57.943 21.761 0.486  -2.643 -7.075  C42  OKA 42  
OKA C43  C43  C 0 1 N N N 82.804 57.515 26.854 -0.681 2.085  -9.521  C43  OKA 43  
OKA C44  C44  C 0 1 N N N 83.936 50.552 23.117 -3.428 -0.421 -5.580  C44  OKA 44  
OKA O1   O1   O 0 1 N N N 83.967 53.680 21.829 -3.769 -3.182 -3.626  O1   OKA 45  
OKA O2   O2   O 0 1 N N N 85.507 52.214 21.207 -5.093 -1.441 -3.306  O2   OKA 46  
OKA O3   O3   O 0 1 N N N 83.480 52.613 24.109 -1.756 -1.933 -4.710  O3   OKA 47  
OKA O4   O4   O 0 1 N N N 85.413 53.972 25.383 -1.583 1.281  -5.127  O4   OKA 48  
OKA O5   O5   O 0 1 N N N 87.586 56.491 27.033 1.226  3.615  -5.441  O5   OKA 49  
OKA O6   O6   O 0 1 N N N 86.177 56.046 24.641 0.631  0.842  -5.685  O6   OKA 50  
OKA O7   O7   O 0 1 N N N 89.573 54.866 21.887 2.762  -0.877 -1.936  O7   OKA 51  
OKA O8   O8   O 0 1 N N N 89.989 52.934 20.595 2.128  -1.671 0.180   O8   OKA 52  
OKA O9   O9   O 0 1 N N N 90.198 50.702 23.531 1.565  1.823  1.175   O9   OKA 53  
OKA O10  O10  O 0 1 N N N 87.876 51.126 20.065 -0.797 -1.474 0.412   O10  OKA 54  
OKA O11  O11  O 0 1 N N N 91.594 48.314 23.581 2.125  2.100  3.877   O11  OKA 55  
OKA O12  O12  O 0 1 N N N 91.360 43.767 20.999 0.063  0.224  8.165   O12  OKA 56  
OKA O13  O13  O 0 1 N N N 89.987 42.537 19.520 -1.954 -0.896 8.496   O13  OKA 57  
OKA H31  1H3  H 0 1 N N N 85.642 51.248 25.145 -2.137 -0.570 -2.391  H31  OKA 58  
OKA H32  2H3  H 0 1 N N N 86.538 51.246 23.683 -3.246 0.614  -3.121  H32  OKA 59  
OKA H41  1H4  H 0 1 N N N 86.804 53.780 23.734 -0.390 0.020  -4.013  H41  OKA 60  
OKA H51  1H5  H 0 1 N N N 87.587 52.435 26.275 -1.667 2.493  -2.759  H51  OKA 61  
OKA H52  2H5  H 0 1 N N N 88.464 52.504 24.829 -0.582 1.354  -1.924  H52  OKA 62  
OKA H61  1H6  H 0 1 N N N 89.221 54.417 26.325 0.596  3.414  -2.801  H61  OKA 63  
OKA H62  2H6  H 0 1 N N N 88.605 55.069 24.913 1.242  1.889  -3.461  H62  OKA 64  
OKA H71  1H7  H 0 1 N N N 86.907 54.520 27.475 -0.738 3.776  -4.820  H71  OKA 65  
OKA H91  1H9  H 0 1 N N N 84.363 55.518 27.510 -1.149 3.246  -7.253  H91  OKA 66  
OKA H111 1H11 H 0 0 N N N 83.361 57.891 24.220 1.350  0.304  -8.267  H111 OKA 67  
OKA H112 2H11 H 0 0 N N N 84.768 58.571 24.868 -0.195 -0.503 -8.633  H112 OKA 68  
OKA H121 1H12 H 0 0 N N N 84.457 55.836 23.490 -0.849 -0.465 -6.298  H121 OKA 69  
OKA H131 1H13 H 0 0 N N N 86.407 58.150 23.061 2.076  -1.253 -6.653  H131 OKA 70  
OKA H141 1H14 H 0 0 N N N 86.284 55.384 21.504 0.201  -2.112 -4.329  H141 OKA 71  
OKA H151 1H15 H 0 0 N N N 88.093 57.465 22.051 3.118  -1.344 -4.663  H151 OKA 72  
OKA H161 1H16 H 0 0 N N N 88.047 54.905 20.349 1.259  -2.274 -2.341  H161 OKA 73  
OKA H171 1H17 H 0 0 N N N 89.329 56.056 18.844 4.008  -3.189 -3.205  H171 OKA 74  
OKA H172 2H17 H 0 0 N N N 89.991 57.106 19.960 2.731  -4.098 -2.337  H172 OKA 75  
OKA H181 1H18 H 0 0 N N N 91.319 54.591 19.047 4.977  -2.625 -1.185  H181 OKA 76  
OKA H182 2H18 H 0 0 N N N 91.980 55.637 20.138 3.695  -3.527 -0.317  H182 OKA 77  
OKA H201 1H20 H 0 0 N N N 92.611 53.382 21.456 5.075  -0.339 -0.720  H201 OKA 78  
OKA H202 2H20 H 0 0 N N N 92.256 54.703 22.441 4.593  -0.933 0.890   H202 OKA 79  
OKA H211 1H21 H 0 0 N N N 92.112 52.534 23.900 3.293  1.330  -0.694  H211 OKA 80  
OKA H212 2H21 H 0 0 N N N 90.618 53.287 23.944 4.223  1.481  0.818   H212 OKA 81  
OKA H221 1H22 H 0 0 N N N 91.376 51.024 21.862 2.535  0.220  2.048   H221 OKA 82  
OKA H231 1H23 H 0 0 N N N 88.803 52.614 22.234 1.101  -0.071 -0.635  H231 OKA 83  
OKA H241 1H24 H 0 0 N N N 89.696 50.258 20.352 0.437  -1.329 2.067   H241 OKA 84  
OKA H261 1H26 H 0 0 N N N 88.925 48.939 23.812 -0.010 2.586  2.273   H261 OKA 85  
OKA H271 1H27 H 0 0 N N N 91.165 48.966 21.730 1.549  0.190  3.339   H271 OKA 86  
OKA H281 1H28 H 0 0 N N N 89.460 46.699 23.055 -0.763 0.424  4.202   H281 OKA 87  
OKA H282 2H28 H 0 0 N N N 89.263 47.241 21.446 -0.427 2.116  4.642   H282 OKA 88  
OKA H291 1H29 H 0 0 N N N 91.899 45.928 22.503 1.374  1.362  6.169   H291 OKA 89  
OKA H301 1H30 H 0 0 N N N 89.535 44.886 20.750 -1.251 -0.128 6.612   H301 OKA 90  
OKA H311 1H31 H 0 0 N N N 88.879 44.886 23.047 -1.571 2.277  6.071   H311 OKA 91  
OKA H321 1H32 H 0 0 N N N 88.489 42.323 23.157 -2.678 2.907  8.256   H321 OKA 92  
OKA H322 2H32 H 0 0 N N N 88.190 42.937 21.603 -3.076 1.257  7.709   H322 OKA 93  
OKA H331 1H33 H 0 0 N N N 90.765 41.417 22.524 -0.986 2.040  9.795   H331 OKA 94  
OKA H332 2H33 H 0 0 N N N 89.641 40.878 21.371 -2.516 1.175  10.090  H332 OKA 95  
OKA H351 1H35 H 0 0 N N N 92.940 41.737 21.020 0.233  0.118  10.831  H351 OKA 96  
OKA H352 2H35 H 0 0 N N N 91.979 40.607 20.194 -1.290 -0.774 11.066  H352 OKA 97  
OKA H361 1H36 H 0 0 N N N 93.277 43.174 19.016 1.138  -1.695 9.459   H361 OKA 98  
OKA H362 2H36 H 0 0 N N N 93.569 41.559 18.533 0.549  -2.385 10.994  H362 OKA 99  
OKA H371 1H37 H 0 0 N N N 92.166 42.857 16.853 -0.168 -3.701 8.956   H371 OKA 100 
OKA H372 2H37 H 0 0 N N N 91.463 41.385 17.288 -1.533 -3.098 9.930   H372 OKA 101 
OKA H381 1H38 H 0 0 N N N 90.679 44.200 18.353 -0.399 -1.745 7.439   H381 OKA 102 
OKA H382 2H38 H 0 0 N N N 89.686 43.136 17.481 -1.898 -2.701 7.499   H382 OKA 103 
OKA H391 1H39 H 0 0 N N N 90.034 43.530 24.873 -0.568 3.998  7.511   H391 OKA 104 
OKA H392 2H39 H 0 0 N N N 91.431 43.309 23.713 0.252  2.745  8.473   H392 OKA 105 
OKA H393 3H39 H 0 0 N N N 91.066 44.896 24.231 0.716  3.010  6.775   H393 OKA 106 
OKA H401 1H40 H 0 0 N N N 92.502 45.764 20.097 0.467  -1.408 5.270   H401 OKA 107 
OKA H402 2H40 H 0 0 N N N 91.003 46.750 19.653 2.064  -0.671 4.999   H402 OKA 108 
OKA H403 3H40 H 0 0 N N N 92.207 47.534 20.542 1.551  -1.100 6.648   H403 OKA 109 
OKA H411 1H41 H 0 0 N N N 86.411 49.585 21.399 -2.387 0.060  1.149   H411 OKA 110 
OKA H412 2H41 H 0 0 N N N 86.887 48.670 22.886 -2.122 1.785  1.821   H412 OKA 111 
OKA H421 1H42 H 0 0 N N N 85.224 58.452 20.881 -0.525 -2.847 -6.724  H421 OKA 112 
OKA H422 2H42 H 0 0 N N N 84.006 57.194 21.435 0.461  -2.406 -8.139  H422 OKA 113 
OKA H423 3H42 H 0 0 N N N 84.104 58.641 22.324 1.111  -3.522 -6.913  H423 OKA 114 
OKA H431 1H43 H 0 0 N N N 82.193 58.372 26.486 -1.157 3.062  -9.442  H431 OKA 115 
OKA H432 2H43 H 0 0 N N N 82.100 56.675 27.064 0.241  2.176  -10.094 H432 OKA 116 
OKA H433 3H43 H 0 0 N N N 83.170 57.784 27.871 -1.355 1.392  -10.025 H433 OKA 117 
OKA H441 1H44 H 0 0 N N N 83.775 50.095 24.121 -4.151 0.335  -5.276  H441 OKA 118 
OKA H442 2H44 H 0 0 N N N 83.031 50.562 22.464 -2.612 0.054  -6.124  H442 OKA 119 
OKA H443 3H44 H 0 0 N N N 84.568 49.943 22.429 -3.916 -1.153 -6.223  H443 OKA 120 
OKA HO2  HO2  H 0 1 N N N 85.643 52.602 20.351 -5.780 -1.998 -2.916  HO2  OKA 121 
OKA HO3  HO3  H 0 1 N N N 83.343 52.224 24.965 -1.437 -2.356 -3.901  HO3  OKA 122 
OKA HO5  HO5  H 0 1 N N N 86.900 56.921 27.530 1.480  4.359  -4.877  HO5  OKA 123 
OKA HO10 HO10 H 0 0 N N N 87.496 50.353 19.662 -1.559 -1.637 0.985   HO10 OKA 124 
OKA HO11 HO11 H 0 0 N N N 92.287 47.719 23.320 1.716  2.976  3.898   HO11 OKA 125 
# 
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 
OKA C1  C2   SING N N 1   
OKA C1  O1   DOUB N N 2   
OKA C1  O2   SING N N 3   
OKA C2  C3   SING N N 4   
OKA C2  C44  SING N N 5   
OKA C2  O3   SING N N 6   
OKA C3  C4   SING N N 7   
OKA C3  H31  SING N N 8   
OKA C3  H32  SING N N 9   
OKA C4  C5   SING N N 10  
OKA C4  O4   SING N N 11  
OKA C4  H41  SING N N 12  
OKA C5  C6   SING N N 13  
OKA C5  H51  SING N N 14  
OKA C5  H52  SING N N 15  
OKA C6  C7   SING N N 16  
OKA C6  H61  SING N N 17  
OKA C6  H62  SING N N 18  
OKA C7  C8   SING N N 19  
OKA C7  O5   SING N N 20  
OKA C7  H71  SING N N 21  
OKA C8  C9   SING N N 22  
OKA C8  O4   SING N N 23  
OKA C8  O6   SING N N 24  
OKA C9  C10  DOUB N N 25  
OKA C9  H91  SING N N 26  
OKA C10 C11  SING N N 27  
OKA C10 C43  SING N N 28  
OKA C11 C12  SING N N 29  
OKA C11 H111 SING N N 30  
OKA C11 H112 SING N N 31  
OKA C12 C13  SING N N 32  
OKA C12 O6   SING N N 33  
OKA C12 H121 SING N N 34  
OKA C13 C14  SING N N 35  
OKA C13 C42  SING N N 36  
OKA C13 H131 SING N N 37  
OKA C14 C15  DOUB N E 38  
OKA C14 H141 SING N N 39  
OKA C15 C16  SING N N 40  
OKA C15 H151 SING N N 41  
OKA C16 C17  SING N N 42  
OKA C16 O7   SING N N 43  
OKA C16 H161 SING N N 44  
OKA C17 C18  SING N N 45  
OKA C17 H171 SING N N 46  
OKA C17 H172 SING N N 47  
OKA C18 C19  SING N N 48  
OKA C18 H181 SING N N 49  
OKA C18 H182 SING N N 50  
OKA C19 C20  SING N N 51  
OKA C19 O7   SING N N 52  
OKA C19 O8   SING N N 53  
OKA C20 C21  SING N N 54  
OKA C20 H201 SING N N 55  
OKA C20 H202 SING N N 56  
OKA C21 C22  SING N N 57  
OKA C21 H211 SING N N 58  
OKA C21 H212 SING N N 59  
OKA C22 C23  SING N N 60  
OKA C22 O9   SING N N 61  
OKA C22 H221 SING N N 62  
OKA C23 C24  SING N N 63  
OKA C23 O8   SING N N 64  
OKA C23 H231 SING N N 65  
OKA C24 C25  SING N N 66  
OKA C24 O10  SING N N 67  
OKA C24 H241 SING N N 68  
OKA C25 C26  SING N N 69  
OKA C25 C41  DOUB N N 70  
OKA C26 C27  SING N N 71  
OKA C26 O9   SING N N 72  
OKA C26 H261 SING N N 73  
OKA C27 C28  SING N N 74  
OKA C27 O11  SING N N 75  
OKA C27 H271 SING N N 76  
OKA C28 C29  SING N N 77  
OKA C28 H281 SING N N 78  
OKA C28 H282 SING N N 79  
OKA C29 C30  SING N N 80  
OKA C29 C40  SING N N 81  
OKA C29 H291 SING N N 82  
OKA C30 C31  SING N N 83  
OKA C30 O12  SING N N 84  
OKA C30 H301 SING N N 85  
OKA C31 C32  SING N N 86  
OKA C31 C39  SING N N 87  
OKA C31 H311 SING N N 88  
OKA C32 C33  SING N N 89  
OKA C32 H321 SING N N 90  
OKA C32 H322 SING N N 91  
OKA C33 C34  SING N N 92  
OKA C33 H331 SING N N 93  
OKA C33 H332 SING N N 94  
OKA C34 C35  SING N N 95  
OKA C34 O12  SING N N 96  
OKA C34 O13  SING N N 97  
OKA C35 C36  SING N N 98  
OKA C35 H351 SING N N 99  
OKA C35 H352 SING N N 100 
OKA C36 C37  SING N N 101 
OKA C36 H361 SING N N 102 
OKA C36 H362 SING N N 103 
OKA C37 C38  SING N N 104 
OKA C37 H371 SING N N 105 
OKA C37 H372 SING N N 106 
OKA C38 O13  SING N N 107 
OKA C38 H381 SING N N 108 
OKA C38 H382 SING N N 109 
OKA C39 H391 SING N N 110 
OKA C39 H392 SING N N 111 
OKA C39 H393 SING N N 112 
OKA C40 H401 SING N N 113 
OKA C40 H402 SING N N 114 
OKA C40 H403 SING N N 115 
OKA C41 H411 SING N N 116 
OKA C41 H412 SING N N 117 
OKA C42 H421 SING N N 118 
OKA C42 H422 SING N N 119 
OKA C42 H423 SING N N 120 
OKA C43 H431 SING N N 121 
OKA C43 H432 SING N N 122 
OKA C43 H433 SING N N 123 
OKA C44 H441 SING N N 124 
OKA C44 H442 SING N N 125 
OKA C44 H443 SING N N 126 
OKA O2  HO2  SING N N 127 
OKA O3  HO3  SING N N 128 
OKA O5  HO5  SING N N 129 
OKA O10 HO10 SING N N 130 
OKA O11 HO11 SING N N 131 
# 
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 
OKA SMILES           ACDLabs              10.04 O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O)CC(C5OC4(OCCCC4)CCC5C)C)CC6)C)C(O)CC7 
OKA InChI            InChI                1.02b 
;InChI=1/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1/f/h48H
;
OKA InChIKey         InChI                1.02b QNDVLZJODHBUFM-JOWSOXTJDU 
OKA SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[C@H]4[C@H](O)C3=C 
OKA SMILES           CACTVS               3.341 C[CH]1CC[C]2(CCCCO2)O[CH]1[CH](C)C[CH](O)[CH]3O[CH]4CC[C]5(CC[CH](O5)C=C[CH](C)[CH]6CC(=C[C]7(O[CH](CC[CH]7O)C[C](C)(O)C(O)=O)O6)C)O[CH]4[CH](O)C3=C 
OKA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O 
OKA SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)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 
OKA "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid
;
OKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R)-3-[(1R,4S,6R,10S)-10-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,4S,6S)-3-methyl-5,11-dioxaspiro[5.5]undecan-4-yl]butyl]-3-methylidene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[5,6-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-1-hydroxy-8-methyl-5,11-dioxaspiro[5.5]undec-7-en-4-yl]-2-hydroxy-2-methyl-propanoic acid
;
# 
