data_SXN
# 
_chem_comp.id                                    SXN 
_chem_comp.name                                  Salinixanthin 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C61 H92 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-22 
_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                        969.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SXN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3DDL 
_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 
SXN O37    O37    O 0 1 N N N 44.236 18.570 61.053 -8.869  0.508   -2.890 O1  SXN 1   
SXN C22    C22    C 0 1 N N N 45.206 17.880 61.350 -9.036  0.887   -1.755 C1  SXN 2   
SXN C23    C23    C 0 1 N N N 45.188 16.372 61.049 -9.740  0.000   -0.760 C2  SXN 3   
SXN C24    C24    C 0 1 N N N 45.020 16.119 59.542 -10.137 -1.312  -1.438 C3  SXN 4   
SXN C25    C25    C 0 1 N N N 44.283 14.798 59.305 -10.851 -2.213  -0.428 C4  SXN 5   
SXN C26    C26    C 0 1 N N N 43.224 14.985 58.211 -11.248 -3.525  -1.106 C5  SXN 6   
SXN C27    C27    C 0 1 N N N 43.482 14.031 57.051 -11.962 -4.426  -0.096 C6  SXN 7   
SXN C28    C28    C 0 1 N N N 42.577 14.402 55.871 -12.359 -5.738  -0.774 C7  SXN 8   
SXN C29    C29    C 0 1 N N N 43.289 14.099 54.549 -13.074 -6.639  0.236  C8  SXN 9   
SXN C30    C30    C 0 1 N N N 42.275 14.073 53.396 -13.471 -7.951  -0.442 C9  SXN 10  
SXN C31    C31    C 0 1 N N N 41.959 12.624 53.011 -14.185 -8.851  0.568  C10 SXN 11  
SXN C32    C32    C 0 1 N N N 42.508 12.321 51.613 -14.582 -10.164 -0.110 C11 SXN 12  
SXN C33    C33    C 0 1 N N N 41.720 11.166 50.991 -15.297 -11.064 0.900  C12 SXN 13  
SXN C34    C34    C 0 1 N N N 42.675 10.191 50.301 -15.693 -12.377 0.222  C13 SXN 14  
SXN C38    C38    C 0 1 N N N 42.688 8.873  51.065 -14.433 -13.144 -0.183 C14 SXN 15  
SXN C35    C35    C 0 1 N N N 42.204 9.942  48.870 -16.516 -13.225 1.194  C15 SXN 16  
SXN O6*    "O6'"  O 0 1 N N N 46.381 18.490 62.034 -8.590  2.096   -1.378 O2  SXN 17  
SXN C6*    "C6'A" C 0 1 N N N 46.337 19.839 62.566 -7.916  2.893   -2.388 C16 SXN 18  
SXN C5*    "C5'A" C 0 1 N N S 45.772 19.843 64.004 -7.482  4.227   -1.778 C17 SXN 19  
SXN C4*    "C4'A" C 0 1 N N S 46.727 20.561 65.013 -6.665  5.016   -2.804 C18 SXN 20  
SXN O4*    "O4'"  O 0 1 N N N 47.495 21.577 64.344 -7.444  5.214   -3.985 O3  SXN 21  
SXN C3*    "C3'A" C 0 1 N N S 45.954 21.215 66.195 -6.285  6.375   -2.207 C19 SXN 22  
SXN O3*    "O3'"  O 0 1 N N N 46.796 21.258 67.362 -5.451  6.179   -1.063 O4  SXN 23  
SXN C2*    "C2'A" C 0 1 N N R 44.615 20.471 66.525 -7.562  7.112   -1.790 C20 SXN 24  
SXN O2*    "O2'"  O 0 1 N N N 43.970 21.102 67.642 -8.366  7.365   -2.944 O5  SXN 25  
SXN O5*    "O5'"  O 0 1 N N N 44.438 20.472 64.042 -8.639  4.982   -1.410 O6  SXN 26  
SXN C1*    "C1'A" C 0 1 N N S 43.661 20.507 65.287 -8.345  6.242   -0.803 C21 SXN 27  
SXN O1*    "O1'"  O 0 1 N N N 42.734 19.332 65.324 -7.561  6.033   0.373  O7  SXN 28  
SXN "C1'"  "C1'"  C 0 1 N N N 41.267 19.444 65.058 -8.317  5.602   1.507  C22 SXN 29  
SXN "C17'" "C17'" C 0 0 N N N 40.598 20.044 66.307 -9.384  6.648   1.835  C23 SXN 30  
SXN "C16'" "C16'" C 0 0 N N N 41.007 20.397 63.861 -8.992  4.266   1.192  C24 SXN 31  
SXN "C2'"  "C2'"  C 0 1 N N S 40.699 17.941 64.780 -7.384  5.432   2.707  C25 SXN 32  
SXN O36    O36    O 0 1 N N N 39.901 17.456 65.871 -8.140  5.002   3.841  O8  SXN 33  
SXN "C3'"  "C3'"  C 0 1 N N N 39.920 17.757 63.408 -6.332  4.402   2.385  C26 SXN 34  
SXN "C4'"  "C4'"  C 0 1 N N N 40.106 16.575 62.654 -5.039  4.738   2.406  C27 SXN 35  
SXN "C5'"  "C5'"  C 0 1 N N N 39.462 16.307 61.390 -4.050  3.770   2.103  C28 SXN 36  
SXN "C18'" "C18'" C 0 0 N N N 38.505 17.312 60.754 -4.457  2.361   1.755  C29 SXN 37  
SXN "C6'"  "C6'"  C 0 1 N N N 39.768 15.059 60.743 -2.734  4.112   2.125  C30 SXN 38  
SXN "C7'"  "C7'"  C 0 1 N N N 39.247 14.632 59.488 -1.753  3.151   1.824  C31 SXN 39  
SXN "C8'"  "C8'"  C 0 1 N N N 39.683 13.364 59.016 -0.431  3.495   1.846  C32 SXN 40  
SXN "C9'"  "C9'"  C 0 1 N N N 39.324 12.752 57.766 0.546   2.538   1.546  C33 SXN 41  
SXN "C19'" "C19'" C 0 0 N N N 38.395 13.444 56.773 0.139   1.129   1.199  C34 SXN 42  
SXN "C10'" "C10'" C 0 0 N N N 39.902 11.461 57.483 1.880   2.884   1.569  C35 SXN 43  
SXN "C11'" "C11'" C 0 0 N N N 39.690 10.736 56.291 2.856   1.929   1.269  C36 SXN 44  
SXN "C12'" "C12'" C 0 0 N N N 40.310 9.466  56.145 4.192   2.276   1.292  C37 SXN 45  
SXN "C13'" "C13'" C 0 0 N N N 40.187 8.666  54.959 5.167   1.322   0.993  C38 SXN 46  
SXN "C20'" "C20'" C 0 0 N N N 39.377 9.157  53.762 4.760   -0.087  0.645  C39 SXN 47  
SXN "C14'" "C14'" C 0 0 N N N 40.844 7.392  54.936 6.504   1.669   1.015  C40 SXN 48  
SXN "C15'" "C15'" C 0 0 N N N 40.795 6.521  53.829 7.478   0.715   0.716  C41 SXN 49  
SXN C15    C15    C 0 1 N N N 41.436 5.281  53.909 8.816   1.063   0.738  C42 SXN 50  
SXN C14    C14    C 0 1 N N N 41.388 4.384  52.828 9.789   0.109   0.440  C43 SXN 51  
SXN C13    C13    C 0 1 N N N 41.996 3.095  52.870 11.128  0.457   0.462  C44 SXN 52  
SXN C20    C20    C 0 1 N N N 42.740 2.619  54.114 11.535  1.866   0.810  C45 SXN 53  
SXN C12    C12    C 0 1 N N N 41.882 2.256  51.727 12.101  -0.496  0.163  C46 SXN 54  
SXN C11    C11    C 0 1 N N N 42.433 0.966  51.670 13.440  -0.148  0.186  C47 SXN 55  
SXN C10    C10    C 0 1 N N N 42.292 0.176  50.515 14.412  -1.101  -0.113 C48 SXN 56  
SXN C9     C9     C 0 1 N N N 42.836 -1.132 50.445 15.752  -0.753  -0.090 C49 SXN 57  
SXN C19    C19    C 0 1 N N N 43.598 -1.713 51.643 16.159  0.656   0.257  C50 SXN 58  
SXN C8     C8     C 0 1 N N N 42.677 -1.898 49.265 16.724  -1.706  -0.389 C51 SXN 59  
SXN C7     C7     C 0 1 N N N 43.217 -3.196 49.172 18.064  -1.357  -0.366 C52 SXN 60  
SXN C6     C6     C 0 1 N N N 43.097 -4.025 48.014 19.041  -2.335  -0.549 C53 SXN 61  
SXN C1     C1     C 0 1 N N N 42.000 -5.164 48.023 20.045  -2.184  -1.661 C54 SXN 62  
SXN C17    C17    C 0 1 N N N 40.626 -4.560 47.630 21.260  -1.407  -1.151 C55 SXN 63  
SXN C16    C16    C 0 1 N N N 41.878 -5.795 49.425 19.406  -1.424  -2.826 C56 SXN 64  
SXN C5     C5     C 0 1 N N N 43.988 -3.876 46.914 19.080  -3.426  0.296  C57 SXN 65  
SXN C18    C18    C 0 1 N N N 45.072 -2.800 46.937 18.064  -3.539  1.403  C58 SXN 66  
SXN C4     C4     C 0 1 N N N 43.946 -4.751 45.835 20.037  -4.423  0.146  C59 SXN 67  
SXN O21    O21    O 0 1 N N N 44.812 -4.720 44.963 20.041  -5.372  0.908  O9  SXN 68  
SXN C3     C3     C 0 1 N N N 42.814 -5.761 45.673 21.068  -4.342  -0.949 C60 SXN 69  
SXN C2     C2     C 0 1 N N N 42.374 -6.315 47.039 20.487  -3.570  -2.137 C61 SXN 70  
SXN H23    H23    H 0 1 N N N 46.137 15.928 61.384 -9.072  -0.210  0.076  H1  SXN 71  
SXN H23A   H23A   H 0 0 N N N 44.340 15.915 61.581 -10.633 0.504   -0.393 H2  SXN 72  
SXN H24    H24    H 0 1 N N N 44.439 16.942 59.099 -10.804 -1.102  -2.273 H3  SXN 73  
SXN H24A   H24A   H 0 0 N N N 46.014 16.064 59.075 -9.243  -1.817  -1.805 H4  SXN 74  
SXN H25    H25    H 0 1 N N N 45.004 14.030 58.988 -10.183 -2.423  0.407  H5  SXN 75  
SXN H25A   H25A   H 0 0 N N N 43.792 14.483 60.237 -11.745 -1.709  -0.061 H6  SXN 76  
SXN H26    H26    H 0 1 N N N 42.229 14.779 58.633 -11.916 -3.315  -1.941 H7  SXN 77  
SXN H26A   H26A   H 0 0 N N N 43.273 16.019 57.840 -10.354 -4.030  -1.473 H8  SXN 78  
SXN H27    H27    H 0 1 N N N 44.535 14.106 56.742 -11.294 -4.636  0.739  H9  SXN 79  
SXN H27A   H27A   H 0 0 N N N 43.264 13.001 57.369 -12.856 -3.922  0.271  H10 SXN 80  
SXN H28    H28    H 0 1 N N N 41.648 13.815 55.927 -13.027 -5.528  -1.610 H11 SXN 81  
SXN H28A   H28A   H 0 0 N N N 42.344 15.476 55.918 -11.465 -6.242  -1.141 H12 SXN 82  
SXN H29    H29    H 0 1 N N N 44.040 14.879 54.354 -12.406 -6.849  1.071  H13 SXN 83  
SXN H29A   H29A   H 0 0 N N N 43.778 13.116 54.621 -13.968 -6.135  0.603  H14 SXN 84  
SXN H30    H30    H 0 1 N N N 41.349 14.575 53.714 -14.139 -7.741  -1.278 H15 SXN 85  
SXN H30A   H30A   H 0 0 N N N 42.702 14.594 52.526 -12.577 -8.455  -0.810 H16 SXN 86  
SXN H31    H31    H 0 1 N N N 42.425 11.945 53.740 -13.517 -9.062  1.403  H17 SXN 87  
SXN H31A   H31A   H 0 0 N N N 40.868 12.480 53.010 -15.079 -8.347  0.935  H18 SXN 88  
SXN H32    H32    H 0 1 N N N 42.409 13.215 50.979 -15.250 -9.954  -0.946 H19 SXN 89  
SXN H32A   H32A   H 0 0 N N N 43.569 12.040 51.690 -13.688 -10.668 -0.478 H20 SXN 90  
SXN H33    H33    H 0 1 N N N 41.168 10.636 51.781 -14.629 -11.274 1.735  H21 SXN 91  
SXN H33A   H33A   H 0 0 N N N 41.016 11.569 50.248 -16.190 -10.560 1.267  H22 SXN 92  
SXN H34    H34    H 0 1 N N N 43.688 10.619 50.284 -16.288 -12.162 -0.666 H23 SXN 93  
SXN H38    H38    H 0 1 N N N 42.691 8.035  50.352 -14.716 -14.079 -0.666 H24 SXN 94  
SXN H38A   H38A   H 0 0 N N N 43.589 8.823  51.694 -13.847 -12.540 -0.876 H25 SXN 95  
SXN H38B   H38B   H 0 0 N N N 41.793 8.809  51.701 -13.838 -13.359 0.705  H26 SXN 96  
SXN H35    H35    H 0 1 N N N 41.106 9.882  48.850 -17.414 -12.679 1.482  H27 SXN 97  
SXN H35A   H35A   H 0 0 N N N 42.538 10.768 48.225 -16.799 -14.160 0.711  H28 SXN 98  
SXN H35B   H35B   H 0 0 N N N 42.629 8.996  48.504 -15.921 -13.440 2.081  H29 SXN 99  
SXN H6*    "H6'A" H 0 1 N N N 47.356 20.253 62.580 -7.038  2.356   -2.749 H30 SXN 100 
SXN H6*A   H6AA   H 0 0 N N N 45.682 20.450 61.927 -8.596  3.078   -3.219 H31 SXN 101 
SXN H5*    "H5'"  H 0 1 N N N 45.686 18.791 64.314 -6.873  4.042   -0.893 H32 SXN 102 
SXN H4*    "H4'A" H 0 1 N N N 47.393 19.786 65.420 -5.760  4.462   -3.053 H33 SXN 103 
SXN HO4*   "HO4'" H 0 0 N N N 47.664 22.293 64.944 -6.988  5.708   -4.679 H34 SXN 104 
SXN H3*    "H3'A" H 0 1 N N N 45.686 22.236 65.886 -5.751  6.964   -2.953 H35 SXN 105 
SXN HO3*   "HO3'" H 0 0 N N N 47.708 21.267 67.095 -5.173  7.000   -0.635 H36 SXN 106 
SXN H2*    "H2'A" H 0 1 N N N 44.844 19.425 66.776 -7.299  8.057   -1.315 H37 SXN 107 
SXN HO2*   "HO2'" H 0 0 N N N 44.603 21.241 68.336 -9.192  7.830   -2.754 H38 SXN 108 
SXN H1*    "H1'"  H 0 1 N N N 43.078 21.439 65.322 -9.275  6.742   -0.536 H39 SXN 109 
SXN "H17'" "H17'" H 0 0 N N N 41.352 20.187 67.095 -10.049 6.769   0.979  H40 SXN 110 
SXN H17A   H17A   H 0 0 N N N 40.147 21.014 66.051 -9.961  6.320   2.699  H41 SXN 111 
SXN H17B   H17B   H 0 0 N N N 39.816 19.360 66.668 -8.904  7.600   2.059  H42 SXN 112 
SXN "H16'" "H16'" H 0 0 N N N 40.945 21.434 64.224 -8.234  3.533   0.916  H43 SXN 113 
SXN H16A   H16A   H 0 0 N N N 41.831 20.310 63.138 -9.533  3.916   2.071  H44 SXN 114 
SXN H16B   H16B   H 0 0 N N N 40.060 20.123 63.373 -9.689  4.397   0.364  H45 SXN 115 
SXN "H2'"  "H2'"  H 0 1 N N N 41.610 17.330 64.693 -6.903  6.385   2.932  H46 SXN 116 
SXN HO36   HO36   H 0 0 N N N 40.448 17.349 66.641 -8.596  4.159   3.712  H47 SXN 117 
SXN "H3'"  "H3'"  H 0 1 N N N 39.253 18.529 63.053 -6.624  3.393   2.136  H48 SXN 118 
SXN "H4'"  "H4'"  H 0 1 N N N 40.773 15.824 63.050 -4.747  5.748   2.655  H49 SXN 119 
SXN "H18'" "H18'" H 0 0 N N N 38.275 18.108 61.477 -4.605  2.281   0.678  H50 SXN 120 
SXN H18A   H18A   H 0 0 N N N 38.975 17.752 59.862 -3.673  1.669   2.066  H51 SXN 121 
SXN H18B   H18B   H 0 0 N N N 37.575 16.800 60.464 -5.385  2.114   2.270  H52 SXN 122 
SXN "H6'"  "H6'"  H 0 1 N N N 40.448 14.391 61.250 -2.442  5.121   2.374  H53 SXN 123 
SXN "H7'"  "H7'"  H 0 1 N N N 38.556 15.241 58.924 -2.045  2.142   1.575  H54 SXN 124 
SXN "H8'"  "H8'"  H 0 1 N N N 40.348 12.807 59.659 -0.140  4.504   2.095  H55 SXN 125 
SXN "H19'" "H19'" H 0 0 N N N 37.414 13.611 57.242 -0.010  1.049   0.122  H56 SXN 126 
SXN H19A   H19A   H 0 0 N N N 38.829 14.411 56.478 0.922   0.437   1.510  H57 SXN 127 
SXN "H10'" "H10'" H 0 0 N N N 40.540 11.019 58.234 2.172   3.894   1.818  H58 SXN 128 
SXN "H11'" "H11'" H 0 0 N N N 39.068 11.139 55.505 2.564   0.919   1.020  H59 SXN 129 
SXN "H12'" "H12'" H 0 0 N N N 40.901 9.085  56.964 4.484   3.286   1.541  H60 SXN 130 
SXN "H20'" "H20'" H 0 0 N N N 38.323 9.275  54.055 4.611   -0.167  -0.432 H61 SXN 131 
SXN H20A   H20A   H 0 0 N N N 39.774 10.125 53.423 5.543   -0.779  0.956  H62 SXN 132 
SXN H20B   H20B   H 0 0 N N N 39.450 8.424  52.945 3.831   -0.335  1.160  H63 SXN 133 
SXN "H14'" "H14'" H 0 0 N N N 41.403 7.085  55.808 6.795   2.679   1.264  H64 SXN 134 
SXN "H15'" "H15'" H 0 0 N N N 40.269 6.808  52.930 7.186   -0.294  0.467  H65 SXN 135 
SXN H15    H15    H 0 1 N N N 41.971 5.011  54.807 9.107   2.072   0.988  H66 SXN 136 
SXN H14    H14    H 0 1 N N N 40.870 4.683  51.929 9.498   -0.900  0.191  H67 SXN 137 
SXN H20    H20    H 0 1 N N N 43.809 2.504  53.881 11.683  1.946   1.887  H68 SXN 138 
SXN H20C   H20C   H 0 0 N N N 42.618 3.358  54.920 12.463  2.114   0.295  H69 SXN 139 
SXN H20D   H20D   H 0 0 N N N 42.330 1.651  54.438 10.751  2.557   0.499  H70 SXN 140 
SXN H12    H12    H 0 1 N N N 41.348 2.628  50.865 11.809  -1.505  -0.086 H71 SXN 141 
SXN H11    H11    H 0 1 N N N 42.971 0.576  52.522 13.731  0.862   0.435  H72 SXN 142 
SXN H10    H10    H 0 1 N N N 41.759 0.573  49.664 14.121  -2.110  -0.362 H73 SXN 143 
SXN H19    H19    H 0 1 N N N 44.655 -1.852 51.373 16.307  0.736   1.334  H74 SXN 144 
SXN H19B   H19B   H 0 0 N N N 43.525 -1.021 52.495 17.087  0.903   -0.257 H75 SXN 145 
SXN H19C   H19C   H 0 0 N N N 43.160 -2.683 51.920 15.375  1.347   -0.054 H76 SXN 146 
SXN H8     H8     H 0 1 N N N 42.136 -1.483 48.427 16.433  -2.715  -0.638 H77 SXN 147 
SXN H7     H7     H 0 1 N N N 43.752 -3.587 50.025 18.352  -0.329  -0.207 H78 SXN 148 
SXN H17    H17    H 0 1 N N N 40.016 -4.417 48.534 21.715  -1.949  -0.322 H79 SXN 149 
SXN H17C   H17C   H 0 0 N N N 40.780 -3.590 47.135 21.986  -1.298  -1.956 H80 SXN 150 
SXN H17D   H17D   H 0 0 N N N 40.108 -5.245 46.943 20.944  -0.421  -0.810 H81 SXN 151 
SXN H16    H16    H 0 1 N N N 41.849 -6.891 49.333 19.173  -0.407  -2.512 H82 SXN 152 
SXN H16C   H16C   H 0 0 N N N 42.744 -5.501 50.036 20.100  -1.395  -3.666 H83 SXN 153 
SXN H16D   H16D   H 0 0 N N N 40.953 -5.443 49.906 18.489  -1.929  -3.130 H84 SXN 154 
SXN H18    H18    H 0 1 N N N 45.355 -2.541 45.906 17.188  -4.077  1.039  H85 SXN 155 
SXN H18C   H18C   H 0 0 N N N 44.689 -1.904 47.448 18.500  -4.080  2.242  H86 SXN 156 
SXN H18D   H18D   H 0 0 N N N 45.954 -3.180 47.474 17.768  -2.541  1.727  H87 SXN 157 
SXN H3     H3     H 0 1 N N N 41.957 -5.265 45.195 21.951  -3.822  -0.579 H88 SXN 158 
SXN H3A    H3A    H 0 1 N N N 43.172 -6.596 45.053 21.343  -5.348  -1.265 H89 SXN 159 
SXN H2     H2     H 0 1 N N N 41.494 -6.960 46.895 19.626  -4.108  -2.536 H90 SXN 160 
SXN H2A    H2A    H 0 1 N N N 43.211 -6.884 47.470 21.246  -3.468  -2.912 H91 SXN 161 
SXN H92    H92    H 0 1 N N N 38.272 12.810 55.883 -0.789  0.882   1.713  H92 SXN 162 
# 
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 
SXN O37    C22    DOUB N N 1   
SXN C22    O6*    SING N N 2   
SXN C23    C22    SING N N 3   
SXN C23    H23    SING N N 4   
SXN C23    H23A   SING N N 5   
SXN C24    C23    SING N N 6   
SXN C24    H24    SING N N 7   
SXN C24    H24A   SING N N 8   
SXN C25    C24    SING N N 9   
SXN C25    H25    SING N N 10  
SXN C25    H25A   SING N N 11  
SXN C26    C25    SING N N 12  
SXN C26    H26    SING N N 13  
SXN C26    H26A   SING N N 14  
SXN C27    C26    SING N N 15  
SXN C27    H27    SING N N 16  
SXN C27    H27A   SING N N 17  
SXN C28    C27    SING N N 18  
SXN C28    H28    SING N N 19  
SXN C28    H28A   SING N N 20  
SXN C29    C28    SING N N 21  
SXN C29    H29    SING N N 22  
SXN C29    H29A   SING N N 23  
SXN C30    C29    SING N N 24  
SXN C30    H30    SING N N 25  
SXN C30    H30A   SING N N 26  
SXN C31    C30    SING N N 27  
SXN C31    H31    SING N N 28  
SXN C31    H31A   SING N N 29  
SXN C32    C31    SING N N 30  
SXN C32    H32    SING N N 31  
SXN C32    H32A   SING N N 32  
SXN C33    C32    SING N N 33  
SXN C33    H33    SING N N 34  
SXN C33    H33A   SING N N 35  
SXN C34    C33    SING N N 36  
SXN C34    C38    SING N N 37  
SXN C34    H34    SING N N 38  
SXN C38    H38    SING N N 39  
SXN C38    H38A   SING N N 40  
SXN C38    H38B   SING N N 41  
SXN C35    C34    SING N N 42  
SXN C35    H35    SING N N 43  
SXN C35    H35A   SING N N 44  
SXN C35    H35B   SING N N 45  
SXN O6*    C6*    SING N N 46  
SXN C6*    C5*    SING N N 47  
SXN C6*    H6*    SING N N 48  
SXN C6*    H6*A   SING N N 49  
SXN C5*    O5*    SING N N 50  
SXN C5*    C4*    SING N N 51  
SXN C5*    H5*    SING N N 52  
SXN C4*    C3*    SING N N 53  
SXN C4*    H4*    SING N N 54  
SXN O4*    C4*    SING N N 55  
SXN O4*    HO4*   SING N N 56  
SXN C3*    C2*    SING N N 57  
SXN C3*    O3*    SING N N 58  
SXN C3*    H3*    SING N N 59  
SXN O3*    HO3*   SING N N 60  
SXN C2*    O2*    SING N N 61  
SXN C2*    H2*    SING N N 62  
SXN O2*    HO2*   SING N N 63  
SXN O5*    C1*    SING N N 64  
SXN C1*    C2*    SING N N 65  
SXN C1*    O1*    SING N N 66  
SXN C1*    H1*    SING N N 67  
SXN "C1'"  O1*    SING N N 68  
SXN "C1'"  "C17'" SING N N 69  
SXN "C17'" "H17'" SING N N 70  
SXN "C17'" H17A   SING N N 71  
SXN "C17'" H17B   SING N N 72  
SXN "C16'" "C1'"  SING N N 73  
SXN "C16'" "H16'" SING N N 74  
SXN "C16'" H16A   SING N N 75  
SXN "C16'" H16B   SING N N 76  
SXN "C2'"  "C1'"  SING N N 77  
SXN "C2'"  O36    SING N N 78  
SXN "C2'"  "H2'"  SING N N 79  
SXN O36    HO36   SING N N 80  
SXN "C3'"  "C2'"  SING N N 81  
SXN "C3'"  "H3'"  SING N N 82  
SXN "C4'"  "C3'"  DOUB N E 83  
SXN "C4'"  "H4'"  SING N N 84  
SXN "C5'"  "C4'"  SING N N 85  
SXN "C18'" "C5'"  SING N N 86  
SXN "C18'" "H18'" SING N N 87  
SXN "C18'" H18A   SING N N 88  
SXN "C18'" H18B   SING N N 89  
SXN "C6'"  "C5'"  DOUB N E 90  
SXN "C6'"  "H6'"  SING N N 91  
SXN "C7'"  "C6'"  SING N N 92  
SXN "C7'"  "H7'"  SING N N 93  
SXN "C8'"  "C7'"  DOUB N E 94  
SXN "C8'"  "H8'"  SING N N 95  
SXN "C9'"  "C8'"  SING N N 96  
SXN "C19'" "C9'"  SING N N 97  
SXN "C19'" "H19'" SING N N 98  
SXN "C19'" H19A   SING N N 99  
SXN "C10'" "C9'"  DOUB N N 100 
SXN "C10'" "H10'" SING N E 101 
SXN "C11'" "C10'" SING N N 102 
SXN "C11'" "H11'" SING N N 103 
SXN "C12'" "C11'" DOUB N N 104 
SXN "C12'" "H12'" SING N E 105 
SXN "C13'" "C12'" SING N N 106 
SXN "C20'" "C13'" SING N N 107 
SXN "C20'" "H20'" SING N N 108 
SXN "C20'" H20A   SING N N 109 
SXN "C20'" H20B   SING N N 110 
SXN "C14'" "C13'" DOUB N N 111 
SXN "C14'" "H14'" SING N E 112 
SXN "C15'" "C14'" SING N N 113 
SXN "C15'" C15    DOUB N N 114 
SXN "C15'" "H15'" SING N E 115 
SXN C15    H15    SING N N 116 
SXN C14    C15    SING N N 117 
SXN C14    C13    DOUB N N 118 
SXN C14    H14    SING N E 119 
SXN C13    C20    SING N N 120 
SXN C20    H20    SING N N 121 
SXN C20    H20C   SING N N 122 
SXN C20    H20D   SING N N 123 
SXN C12    C13    SING N N 124 
SXN C12    H12    SING N N 125 
SXN C11    C12    DOUB N N 126 
SXN C11    H11    SING N E 127 
SXN C10    C11    SING N N 128 
SXN C10    H10    SING N N 129 
SXN C9     C10    DOUB N N 130 
SXN C9     C19    SING N E 131 
SXN C19    H19    SING N N 132 
SXN C19    H19B   SING N N 133 
SXN C19    H19C   SING N N 134 
SXN C8     C9     SING N N 135 
SXN C8     H8     SING N N 136 
SXN C7     C8     DOUB N N 137 
SXN C7     H7     SING N E 138 
SXN C6     C7     SING N N 139 
SXN C6     C1     SING N N 140 
SXN C1     C16    SING N N 141 
SXN C17    C1     SING N N 142 
SXN C17    H17    SING N N 143 
SXN C17    H17C   SING N N 144 
SXN C17    H17D   SING N N 145 
SXN C16    H16    SING N N 146 
SXN C16    H16C   SING N N 147 
SXN C16    H16D   SING N N 148 
SXN C5     C6     DOUB N N 149 
SXN C5     C18    SING N N 150 
SXN C18    H18    SING N N 151 
SXN C18    H18C   SING N N 152 
SXN C18    H18D   SING N N 153 
SXN C4     C5     SING N N 154 
SXN O21    C4     DOUB N N 155 
SXN C3     C4     SING N N 156 
SXN C3     C2     SING N N 157 
SXN C3     H3     SING N N 158 
SXN C3     H3A    SING N N 159 
SXN C2     C1     SING N N 160 
SXN C2     H2     SING N N 161 
SXN C2     H2A    SING N N 162 
SXN "C19'" H92    SING N N 163 
# 
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 
SXN SMILES           ACDLabs              10.04 O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(O)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C 
SXN InChI            InChI                1.02b 
;InChI=1/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54-,56+,57-,58+,59-/m0/s1
;
SXN InChIKey         InChI                1.02b BUNXUZXQWPTVHM-CRAPJSHNBK 
SXN SMILES_CANONICAL CACTVS               3.341 CC(C)CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O 
SXN SMILES           CACTVS               3.341 CC(C)CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)[CH](O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)[CH](O)[CH](O)[CH]1O 
SXN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(CCC1=O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)\C)\C 
SXN SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)C)C 
# 
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 
SXN "SYSTEMATIC NAME" ACDLabs              10.04 
;(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
;
SXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-oxan-2-yl]methyl 13-methyltetradecanoate
;
# 
