data_A1EB1
# 
_chem_comp.id                                    A1EB1 
_chem_comp.name                                  "[(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2-[2-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]ethenyl]-6,11,15-trimethyl-16-oxidanylidene-17-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]heptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H68 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "19'-Hexanoyloxyfucoxanthin" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-19 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        773.049 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EB1 
_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        9JJ8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EB1 C   C1  C 0 1 N N N N N N 275.411 195.231 195.827 1.162   -0.252 0.533  C   A1EB1 1   
A1EB1 O   O1  O 0 1 N N N N N N 269.536 184.165 198.778 -10.799 1.113  0.262  O   A1EB1 2   
A1EB1 C1  C2  C 0 1 N N N N N N 276.578 194.749 196.620 0.987   -1.601 -0.117 C1  A1EB1 3   
A1EB1 C10 C3  C 0 1 N N N N N N 271.028 187.173 198.324 -8.555  -0.304 -0.235 C10 A1EB1 4   
A1EB1 C11 C4  C 0 1 N N N N N N 270.815 186.051 199.026 -9.823  -0.762 -0.548 C11 A1EB1 5   
A1EB1 C12 C5  C 0 1 N N N N N N 271.906 185.482 199.875 -9.997  -2.111 -1.198 C12 A1EB1 6   
A1EB1 C13 C6  C 0 1 N N N N N N 269.535 185.359 198.964 -10.939 0.024  -0.262 C13 A1EB1 7   
A1EB1 C14 C7  C 0 1 N N N N N N 268.228 186.096 199.128 -12.320 -0.475 -0.604 C14 A1EB1 8   
A1EB1 C15 C8  C 0 1 N N S N N N 267.094 185.120 199.418 -13.364 0.505  -0.064 C15 A1EB1 9   
A1EB1 C16 C9  C 0 1 N N N N N N 266.212 184.556 198.311 -13.716 0.345  1.413  C16 A1EB1 10  
A1EB1 C17 C10 C 0 1 N N N N N N 265.408 183.355 198.796 -15.233 0.264  1.587  C17 A1EB1 11  
A1EB1 C18 C11 C 0 1 N N S N N N 264.797 183.451 200.194 -15.868 1.492  0.925  C18 A1EB1 12  
A1EB1 C19 C12 C 0 1 N N N N N N 264.925 184.844 200.792 -15.815 1.312  -0.592 C19 A1EB1 13  
A1EB1 C2  C13 C 0 1 N N N N N N 276.510 193.570 197.250 -0.289  -2.062 -0.433 C2  A1EB1 14  
A1EB1 C20 C14 C 0 1 N N R N N N 266.374 185.307 200.744 -14.388 1.051  -1.048 C20 A1EB1 15  
A1EB1 C21 C15 C 0 1 N N N N N N 266.872 186.402 201.667 -14.253 0.580  -2.497 C21 A1EB1 16  
A1EB1 C22 C16 C 0 1 N N N N N N 267.074 184.099 197.146 -13.179 1.546  2.195  C22 A1EB1 17  
A1EB1 C23 C17 C 0 1 N N N N N N 265.272 185.639 197.808 -13.074 -0.935 1.952  C23 A1EB1 18  
A1EB1 C24 C18 C 0 1 N N N N N N 277.790 195.583 196.683 2.094   -2.380 -0.400 C24 A1EB1 19  
A1EB1 C25 C19 C 0 1 N N N N N N 277.678 196.907 196.613 3.376   -1.916 -0.083 C25 A1EB1 20  
A1EB1 C26 C20 C 0 1 N N N N N N 278.872 197.747 196.667 4.468   -2.685 -0.363 C26 A1EB1 21  
A1EB1 C27 C21 C 0 1 N N N N N N 279.151 198.584 195.657 5.768   -2.176 -0.137 C27 A1EB1 22  
A1EB1 C28 C22 C 0 1 N N N N N N 278.228 198.654 194.472 5.948   -0.844 0.546  C28 A1EB1 23  
A1EB1 C29 C23 C 0 1 N N N N N N 280.366 199.417 195.726 6.839   -2.876 -0.530 C29 A1EB1 24  
A1EB1 C3  C24 C 0 1 N N N N N N 275.284 192.777 197.166 -1.400  -1.281 -0.149 C3  A1EB1 25  
A1EB1 C30 C25 C 0 1 N N S N N N 280.598 200.436 195.022 8.041   -2.406 -0.322 C30 A1EB1 26  
A1EB1 C31 C26 C 0 1 N N N N N N 280.901 201.488 194.399 9.242   -1.935 -0.113 C31 A1EB1 27  
A1EB1 C32 C27 C 0 1 N N N N N N 280.580 201.660 192.933 9.991   -2.257 1.161  C32 A1EB1 28  
A1EB1 C33 C28 C 0 1 N N N N N N 281.588 202.575 192.255 10.490  -0.946 1.777  C33 A1EB1 29  
A1EB1 C34 C29 C 0 1 N N S N N N 281.738 203.853 193.060 11.311  -0.177 0.741  C34 A1EB1 30  
A1EB1 C35 C30 C 0 1 N N N N N N 282.446 203.471 194.342 10.421  0.213  -0.440 C35 A1EB1 31  
A1EB1 C36 C31 C 0 1 N N R N N N 281.585 202.565 195.201 9.922   -1.059 -1.143 C36 A1EB1 32  
A1EB1 C37 C32 C 0 1 N N N N N N 282.473 201.899 196.239 8.922   -0.685 -2.239 C37 A1EB1 33  
A1EB1 C38 C33 C 0 1 N N N N N N 282.090 205.130 191.044 13.027  1.471  0.870  C38 A1EB1 34  
A1EB1 C39 C34 C 0 1 N N N N N N 280.687 205.614 190.824 13.655  2.711  1.454  C39 A1EB1 35  
A1EB1 C4  C35 C 0 1 N N N N N N 275.306 191.448 197.101 -2.672  -1.741 -0.463 C4  A1EB1 36  
A1EB1 C40 C36 C 0 1 N N N N N N 279.209 202.302 192.820 11.183  -3.161 0.842  C40 A1EB1 37  
A1EB1 C41 C37 C 0 1 N N N N N N 280.586 200.294 192.263 9.054   -2.963 2.143  C41 A1EB1 38  
A1EB1 C42 C38 C 0 1 N N N N N N 276.481 200.259 193.793 6.715   1.358  0.056  C42 A1EB1 39  
A1EB1 C44 C39 C 0 1 N N N N N N 276.038 201.670 194.096 7.280   2.407  -0.867 C44 A1EB1 40  
A1EB1 C45 C40 C 0 1 N N N N N N 275.695 202.376 192.792 7.433   3.726  -0.106 C45 A1EB1 41  
A1EB1 C46 C41 C 0 1 N N N N N N 274.306 202.996 192.861 8.007   4.791  -1.043 C46 A1EB1 42  
A1EB1 C47 C42 C 0 1 N N N N N N 273.297 202.166 192.079 8.161   6.110  -0.282 C47 A1EB1 43  
A1EB1 C48 C43 C 0 1 N N N N N N 271.920 202.790 192.147 8.734   7.175  -1.219 C48 A1EB1 44  
A1EB1 C5  C44 C 0 1 N N N N N N 274.038 190.727 197.033 -3.785  -0.957 -0.178 C5  A1EB1 45  
A1EB1 C6  C45 C 0 1 N N N N N N 273.902 189.526 197.614 -5.056  -1.416 -0.492 C6  A1EB1 46  
A1EB1 C7  C46 C 0 1 N N N N N N 275.053 188.899 198.338 -5.230  -2.765 -1.142 C7  A1EB1 47  
A1EB1 C8  C47 C 0 1 N N N N N N 272.609 188.822 197.542 -6.171  -0.631 -0.207 C8  A1EB1 48  
A1EB1 C9  C48 C 0 1 N N N N N N 272.319 187.851 198.402 -7.439  -1.090 -0.521 C9  A1EB1 49  
A1EB1 O1  O2  O 0 1 N N N N N N 267.302 184.237 200.527 -13.324 1.854  -0.556 O1  A1EB1 50  
A1EB1 O2  O3  O 0 1 N N N N N N 263.405 183.129 200.103 -17.228 1.615  1.347  O2  A1EB1 51  
A1EB1 O3  O4  O 0 1 N N N N N N 280.596 203.351 195.867 11.027  -1.761 -1.715 O3  A1EB1 52  
A1EB1 O4  O5  O 0 1 N N N N N N 282.542 204.820 192.390 11.857  1.022  1.350  O4  A1EB1 53  
A1EB1 O43 O6  O 0 1 N N N N N N 276.327 199.781 192.683 6.461   1.637  1.204  O43 A1EB1 54  
A1EB1 O5  O7  O 0 1 N N N N N N 282.885 204.992 190.128 13.577  0.882  -0.030 O5  A1EB1 55  
A1EB1 O6  O8  O 0 1 N N N N N N 277.104 199.448 194.821 6.494   0.114  -0.398 O6  A1EB1 56  
A1EB1 H1  H1  H 0 1 N N N N N N 274.597 194.493 195.886 1.275   0.510  -0.238 H1  A1EB1 57  
A1EB1 H2  H2  H 0 1 N N N N N N 275.064 196.193 196.233 0.286   -0.027 1.142  H2  A1EB1 58  
A1EB1 H3  H3  H 0 1 N N N N N N 275.711 195.363 194.777 2.050   -0.265 1.164  H3  A1EB1 59  
A1EB1 H4  H4  H 0 1 N N N N N N 270.244 187.576 197.700 -8.430  0.663  0.231  H4  A1EB1 60  
A1EB1 H5  H5  H 0 1 N N N N N N 271.547 184.568 200.371 -10.110 -2.873 -0.427 H5  A1EB1 61  
A1EB1 H6  H6  H 0 1 N N N N N N 272.773 185.240 199.243 -10.885 -2.098 -1.829 H6  A1EB1 62  
A1EB1 H7  H7  H 0 1 N N N N N N 272.201 186.220 200.636 -9.122  -2.336 -1.807 H7  A1EB1 63  
A1EB1 H8  H8  H 0 1 N N N N N N 268.316 186.806 199.963 -12.420 -0.554 -1.686 H8  A1EB1 64  
A1EB1 H9  H9  H 0 1 N N N N N N 268.004 186.645 198.202 -12.474 -1.455 -0.152 H9  A1EB1 65  
A1EB1 H10 H10 H 0 1 N N N N N N 264.585 183.197 198.084 -15.608 -0.643 1.112  H10 A1EB1 66  
A1EB1 H11 H11 H 0 1 N N N N N N 266.076 182.481 198.785 -15.479 0.252  2.649  H11 A1EB1 67  
A1EB1 H12 H12 H 0 1 N N N N N N 265.308 182.733 200.853 -15.313 2.387  1.207  H12 A1EB1 68  
A1EB1 H13 H13 H 0 1 N N N N N N 264.301 185.544 200.218 -16.443 0.468  -0.876 H13 A1EB1 69  
A1EB1 H14 H14 H 0 1 N N N N N N 264.585 184.823 201.838 -16.187 2.215  -1.075 H14 A1EB1 70  
A1EB1 H15 H15 H 0 1 N N N N N N 277.355 193.207 197.816 -0.414  -3.029 -0.898 H15 A1EB1 71  
A1EB1 H16 H16 H 0 1 N N N N N N 266.260 186.419 202.581 -14.348 -0.505 -2.537 H16 A1EB1 72  
A1EB1 H17 H17 H 0 1 N N N N N N 267.922 186.208 201.933 -15.037 1.036  -3.102 H17 A1EB1 73  
A1EB1 H18 H18 H 0 1 N N N N N N 266.796 187.374 201.157 -13.278 0.875  -2.885 H18 A1EB1 74  
A1EB1 H19 H19 H 0 1 N N N N N N 267.764 183.313 197.486 -13.419 1.428  3.251  H19 A1EB1 75  
A1EB1 H20 H20 H 0 1 N N N N N N 266.430 183.701 196.348 -12.098 1.606  2.072  H20 A1EB1 76  
A1EB1 H21 H21 H 0 1 N N N N N N 267.651 184.952 196.760 -13.639 2.460  1.818  H21 A1EB1 77  
A1EB1 H22 H22 H 0 1 N N N N N N 264.636 185.987 198.635 -13.401 -1.785 1.353  H22 A1EB1 78  
A1EB1 H23 H23 H 0 1 N N N N N N 265.860 186.483 197.418 -11.989 -0.848 1.897  H23 A1EB1 79  
A1EB1 H24 H24 H 0 1 N N N N N N 264.639 185.232 197.006 -13.375 -1.083 2.989  H24 A1EB1 80  
A1EB1 H25 H25 H 0 1 N N N N N N 278.762 195.124 196.785 1.969   -3.346 -0.866 H25 A1EB1 81  
A1EB1 H26 H26 H 0 1 N N N N N N 276.703 197.361 196.516 3.501   -0.950 0.382  H26 A1EB1 82  
A1EB1 H27 H27 H 0 1 N N N N N N 279.531 197.694 197.521 4.339   -3.682 -0.756 H27 A1EB1 83  
A1EB1 H28 H28 H 0 1 N N N N N N 277.896 197.641 194.200 4.983   -0.489 0.909  H28 A1EB1 84  
A1EB1 H29 H29 H 0 1 N N N N N N 278.753 199.109 193.619 6.633   -0.957 1.387  H29 A1EB1 85  
A1EB1 H30 H30 H 0 1 N N N N N N 281.122 199.129 196.441 6.710   -3.830 -1.020 H30 A1EB1 86  
A1EB1 H31 H31 H 0 1 N N N N N N 274.331 193.286 197.156 -1.275  -0.314 0.317  H31 A1EB1 87  
A1EB1 H32 H32 H 0 1 N N N N N N 282.561 202.065 192.193 9.637   -0.342 2.086  H32 A1EB1 88  
A1EB1 H33 H33 H 0 1 N N N N N N 281.237 202.820 191.242 11.113  -1.166 2.644  H33 A1EB1 89  
A1EB1 H34 H34 H 0 1 N N N N N N 280.744 204.261 193.293 12.128  -0.806 0.387  H34 A1EB1 90  
A1EB1 H35 H35 H 0 1 N N N N N N 283.380 202.946 194.092 9.570   0.790  -0.079 H35 A1EB1 91  
A1EB1 H36 H36 H 0 1 N N N N N N 282.679 204.385 194.908 10.995  0.814  -1.145 H36 A1EB1 92  
A1EB1 H37 H37 H 0 1 N N N N N N 281.864 201.237 196.872 8.086   -0.142 -1.798 H37 A1EB1 93  
A1EB1 H38 H38 H 0 1 N N N N N N 283.250 201.308 195.732 9.414   -0.054 -2.979 H38 A1EB1 94  
A1EB1 H39 H39 H 0 1 N N N N N N 282.948 202.670 196.864 8.554   -1.591 -2.720 H39 A1EB1 95  
A1EB1 H40 H40 H 0 1 N N N N N N 280.529 205.806 189.753 14.310  2.432  2.280  H40 A1EB1 96  
A1EB1 H41 H41 H 0 1 N N N N N N 279.977 204.848 191.168 14.237  3.220  0.685  H41 A1EB1 97  
A1EB1 H42 H42 H 0 1 N N N N N N 280.527 206.543 191.390 12.873  3.377  1.818  H42 A1EB1 98  
A1EB1 H43 H43 H 0 1 N N N N N N 276.244 190.913 197.099 -2.797  -2.707 -0.929 H43 A1EB1 99  
A1EB1 H44 H44 H 0 1 N N N N N N 278.461 201.657 193.304 11.851  -2.651 0.148  H44 A1EB1 100 
A1EB1 H45 H45 H 0 1 N N N N N N 279.222 203.284 193.315 11.721  -3.392 1.761  H45 A1EB1 101 
A1EB1 H46 H46 H 0 1 N N N N N N 278.951 202.430 191.758 10.826  -4.086 0.388  H46 A1EB1 102 
A1EB1 H47 H47 H 0 1 N N N N N N 279.855 199.639 192.759 8.687   -3.886 1.696  H47 A1EB1 103 
A1EB1 H48 H48 H 0 1 N N N N N N 280.318 200.405 191.202 9.596   -3.194 3.060  H48 A1EB1 104 
A1EB1 H49 H49 H 0 1 N N N N N N 281.589 199.851 192.344 8.211   -2.311 2.374  H49 A1EB1 105 
A1EB1 H50 H50 H 0 1 N N N N N N 276.850 202.210 194.604 8.254   2.083  -1.232 H50 A1EB1 106 
A1EB1 H51 H51 H 0 1 N N N N N N 275.151 201.646 194.746 6.605   2.551  -1.710 H51 A1EB1 107 
A1EB1 H52 H52 H 0 1 N N N N N N 275.724 201.647 191.969 6.459   4.050  0.259  H52 A1EB1 108 
A1EB1 H53 H53 H 0 1 N N N N N N 276.435 203.169 192.606 8.109   3.582  0.737  H53 A1EB1 109 
A1EB1 H54 H54 H 0 1 N N N N N N 274.343 204.010 192.436 8.982   4.467  -1.408 H54 A1EB1 110 
A1EB1 H55 H55 H 0 1 N N N N N N 273.988 203.050 193.913 7.332   4.935  -1.886 H55 A1EB1 111 
A1EB1 H56 H56 H 0 1 N N N N N N 273.255 201.153 192.506 7.187   6.434  0.083  H56 A1EB1 112 
A1EB1 H57 H57 H 0 1 N N N N N N 273.615 202.108 191.028 8.836   5.966  0.562  H57 A1EB1 113 
A1EB1 H58 H58 H 0 1 N N N N N N 271.209 202.174 191.576 8.844   8.114  -0.677 H58 A1EB1 114 
A1EB1 H59 H59 H 0 1 N N N N N N 271.595 202.847 193.196 9.709   6.851  -1.584 H59 A1EB1 115 
A1EB1 H60 H60 H 0 1 N N N N N N 271.955 203.802 191.718 8.059   7.319  -2.062 H60 A1EB1 116 
A1EB1 H61 H61 H 0 1 N N N N N N 273.201 191.165 196.510 -3.661  0.009  0.287  H61 A1EB1 117 
A1EB1 H62 H62 H 0 1 N N N N N N 274.745 187.923 198.742 -5.343  -3.528 -0.371 H62 A1EB1 118 
A1EB1 H63 H63 H 0 1 N N N N N N 275.892 188.759 197.641 -6.118  -2.752 -1.773 H63 A1EB1 119 
A1EB1 H64 H64 H 0 1 N N N N N N 275.368 189.555 199.163 -4.355  -2.991 -1.751 H64 A1EB1 120 
A1EB1 H65 H65 H 0 1 N N N N N N 271.891 189.098 196.784 -6.046  0.335  0.259  H65 A1EB1 121 
A1EB1 H66 H66 H 0 1 N N N N N N 273.036 187.564 199.157 -7.564  -2.056 -0.986 H66 A1EB1 122 
A1EB1 H67 H67 H 0 1 N N N N N N 263.010 183.184 200.965 -17.691 2.373  0.965  H67 A1EB1 123 
A1EB1 H68 H68 H 0 1 N N N N N N 280.054 202.788 196.407 11.509  -1.257 -2.385 H68 A1EB1 124 
# 
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 
A1EB1 O5  C38 DOUB N N 1   
A1EB1 C39 C38 SING N N 2   
A1EB1 C38 O4  SING N N 3   
A1EB1 C47 C48 SING N N 4   
A1EB1 C47 C46 SING N N 5   
A1EB1 C33 C32 SING N N 6   
A1EB1 C33 C34 SING N N 7   
A1EB1 C41 C32 SING N N 8   
A1EB1 O4  C34 SING N N 9   
A1EB1 O43 C42 DOUB N N 10  
A1EB1 C45 C46 SING N N 11  
A1EB1 C45 C44 SING N N 12  
A1EB1 C40 C32 SING N N 13  
A1EB1 C32 C31 SING N N 14  
A1EB1 C34 C35 SING N N 15  
A1EB1 C42 C44 SING N N 16  
A1EB1 C42 O6  SING N N 17  
A1EB1 C35 C36 SING N N 18  
A1EB1 C31 C30 DOUB N N 19  
A1EB1 C31 C36 SING N N 20  
A1EB1 C28 O6  SING N N 21  
A1EB1 C28 C27 SING N N 22  
A1EB1 C30 C29 DOUB N N 23  
A1EB1 C36 O3  SING N N 24  
A1EB1 C36 C37 SING N N 25  
A1EB1 C27 C29 SING N N 26  
A1EB1 C27 C26 DOUB N Z 27  
A1EB1 C   C1  SING N N 28  
A1EB1 C25 C26 SING N N 29  
A1EB1 C25 C24 DOUB N E 30  
A1EB1 C1  C24 SING N N 31  
A1EB1 C1  C2  DOUB N E 32  
A1EB1 C5  C4  SING N N 33  
A1EB1 C5  C6  DOUB N E 34  
A1EB1 C4  C3  DOUB N E 35  
A1EB1 C22 C16 SING N N 36  
A1EB1 C3  C2  SING N N 37  
A1EB1 C8  C6  SING N N 38  
A1EB1 C8  C9  DOUB N E 39  
A1EB1 C6  C7  SING N N 40  
A1EB1 C23 C16 SING N N 41  
A1EB1 C16 C17 SING N N 42  
A1EB1 C16 C15 SING N N 43  
A1EB1 C10 C9  SING N N 44  
A1EB1 C10 C11 DOUB N E 45  
A1EB1 O   C13 DOUB N N 46  
A1EB1 C17 C18 SING N N 47  
A1EB1 C13 C11 SING N N 48  
A1EB1 C13 C14 SING N N 49  
A1EB1 C11 C12 SING N N 50  
A1EB1 C14 C15 SING N N 51  
A1EB1 C15 O1  SING N N 52  
A1EB1 C15 C20 SING N N 53  
A1EB1 O2  C18 SING N N 54  
A1EB1 C18 C19 SING N N 55  
A1EB1 O1  C20 SING N N 56  
A1EB1 C20 C19 SING N N 57  
A1EB1 C20 C21 SING N N 58  
A1EB1 C   H1  SING N N 59  
A1EB1 C   H2  SING N N 60  
A1EB1 C   H3  SING N N 61  
A1EB1 C10 H4  SING N N 62  
A1EB1 C12 H5  SING N N 63  
A1EB1 C12 H6  SING N N 64  
A1EB1 C12 H7  SING N N 65  
A1EB1 C14 H8  SING N N 66  
A1EB1 C14 H9  SING N N 67  
A1EB1 C17 H10 SING N N 68  
A1EB1 C17 H11 SING N N 69  
A1EB1 C18 H12 SING N N 70  
A1EB1 C19 H13 SING N N 71  
A1EB1 C19 H14 SING N N 72  
A1EB1 C2  H15 SING N N 73  
A1EB1 C21 H16 SING N N 74  
A1EB1 C21 H17 SING N N 75  
A1EB1 C21 H18 SING N N 76  
A1EB1 C22 H19 SING N N 77  
A1EB1 C22 H20 SING N N 78  
A1EB1 C22 H21 SING N N 79  
A1EB1 C23 H22 SING N N 80  
A1EB1 C23 H23 SING N N 81  
A1EB1 C23 H24 SING N N 82  
A1EB1 C24 H25 SING N N 83  
A1EB1 C25 H26 SING N N 84  
A1EB1 C26 H27 SING N N 85  
A1EB1 C28 H28 SING N N 86  
A1EB1 C28 H29 SING N N 87  
A1EB1 C29 H30 SING N N 88  
A1EB1 C3  H31 SING N N 89  
A1EB1 C33 H32 SING N N 90  
A1EB1 C33 H33 SING N N 91  
A1EB1 C34 H34 SING N N 92  
A1EB1 C35 H35 SING N N 93  
A1EB1 C35 H36 SING N N 94  
A1EB1 C37 H37 SING N N 95  
A1EB1 C37 H38 SING N N 96  
A1EB1 C37 H39 SING N N 97  
A1EB1 C39 H40 SING N N 98  
A1EB1 C39 H41 SING N N 99  
A1EB1 C39 H42 SING N N 100 
A1EB1 C4  H43 SING N N 101 
A1EB1 C40 H44 SING N N 102 
A1EB1 C40 H45 SING N N 103 
A1EB1 C40 H46 SING N N 104 
A1EB1 C41 H47 SING N N 105 
A1EB1 C41 H48 SING N N 106 
A1EB1 C41 H49 SING N N 107 
A1EB1 C44 H50 SING N N 108 
A1EB1 C44 H51 SING N N 109 
A1EB1 C45 H52 SING N N 110 
A1EB1 C45 H53 SING N N 111 
A1EB1 C46 H54 SING N N 112 
A1EB1 C46 H55 SING N N 113 
A1EB1 C47 H56 SING N N 114 
A1EB1 C47 H57 SING N N 115 
A1EB1 C48 H58 SING N N 116 
A1EB1 C48 H59 SING N N 117 
A1EB1 C48 H60 SING N N 118 
A1EB1 C5  H61 SING N N 119 
A1EB1 C7  H62 SING N N 120 
A1EB1 C7  H63 SING N N 121 
A1EB1 C7  H64 SING N N 122 
A1EB1 C8  H65 SING N N 123 
A1EB1 C9  H66 SING N N 124 
A1EB1 O2  H67 SING N N 125 
A1EB1 O3  H68 SING N N 126 
# 
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 
A1EB1 InChI            InChI                1.06  "InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27-,39+,40+,46-,47-,48+/m1/s1" 
A1EB1 InChIKey         InChI                1.06  AJKIHQWOELANGE-NEPMVDICSA-N                                                                                                                                                                                                                                                                                                  
A1EB1 SMILES_CANONICAL CACTVS               3.385 "CCCCCC(=O)OC/C(=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)[CH]=[C@@]=[C]3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(C)=O"                                                                                                                                                                               
A1EB1 SMILES           CACTVS               3.385 "CCCCCC(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C[C]12O[C]1(C)C[CH](O)CC2(C)C)[CH]=[C]=[C]3C(C)(C)C[CH](C[C]3(C)O)OC(C)=O"                                                                                                                                                                                                  
A1EB1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O"                                                                                                                                                                                      
A1EB1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCC(=O)OCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C"                                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EB1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2-[2-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]ethenyl]-6,11,15-trimethyl-16-oxidanylidene-17-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]heptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EB1 
_pdbx_chem_comp_synonyms.name         "19'-Hexanoyloxyfucoxanthin" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EB1 "Create component"  2024-09-19 PDBC 
A1EB1 "Modify descriptor" 2024-10-02 PDBC 
A1EB1 "Modify synonyms"   2024-10-02 PDBC 
A1EB1 "Initial release"   2025-08-20 RCSB 
# 
