data_PRDCC_900043
# 
_chem_comp.id                                    PRD_900043 
_chem_comp.name                                  "BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANOSIDE" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C20 H36 O12" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        468.493 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900043 C4   C1  C 0 1 N N N 21.362 -56.552 40.802 2.143  -1.548 -0.011 TQY 1 C13 polymer 1 1 1  ? ? ? 
PRD_900043 C7   C2  C 0 1 N N N 22.847 -56.663 40.543 3.211  -0.485 0.015  TQY 1 C7  polymer 1 1 2  ? ? ? 
PRD_900043 C8   C3  C 0 1 N N N 23.495 -55.294 40.780 4.589  -1.146 -0.053 TQY 1 C8  polymer 1 1 3  ? ? ? 
PRD_900043 C9   C4  C 0 1 N N N 23.404 -54.921 42.252 5.674  -0.067 -0.026 TQY 1 C9  polymer 1 1 4  ? ? ? 
PRD_900043 C10  C5  C 0 1 N N N 23.782 -53.471 42.452 7.052  -0.727 -0.094 TQY 1 C10 polymer 1 1 5  ? ? ? 
PRD_900043 C11  C6  C 0 1 N N N 22.911 -52.578 42.286 8.136  0.352  -0.067 TQY 1 C11 polymer 1 1 6  ? ? ? 
PRD_900043 C12  C7  C 0 1 N N N 21.980 -51.768 42.084 9.515  -0.308 -0.134 TQY 1 C12 polymer 1 1 7  ? ? ? 
PRD_900043 C21  C14 C 0 1 N N R 18.719 -52.182 38.712 -3.094 -0.415 -1.010 TQY 1 C1  polymer 1 1 8  ? ? ? 
PRD_900043 C24  C15 C 0 1 N N R 18.633 -52.588 37.230 -4.168 -1.499 -0.883 TQY 1 C2  polymer 1 1 9  ? ? ? 
PRD_900043 C27  C16 C 0 1 N N S 18.041 -53.986 37.011 -3.954 -2.267 0.424  TQY 1 C3  polymer 1 1 10 ? ? ? 
PRD_900043 C16  C17 C 0 1 N N S 18.730 -54.980 37.944 -2.537 -2.849 0.437  TQY 1 C4  polymer 1 1 11 ? ? ? 
PRD_900043 C29  C18 C 0 1 N N R 18.625 -54.453 39.370 -1.526 -1.712 0.259  TQY 1 C5  polymer 1 1 12 ? ? ? 
PRD_900043 O9   O6  O 0 1 N N N 17.883 -51.617 36.468 -5.461 -0.892 -0.876 TQY 1 O2  polymer 1 1 13 ? ? ? 
PRD_900043 O11  O7  O 0 1 N N N 18.203 -54.412 35.640 -4.906 -3.329 0.516  TQY 1 O3  polymer 1 1 14 ? ? ? 
PRD_900043 O13  O8  O 0 1 N N N 18.157 -56.307 37.834 -2.301 -3.506 1.683  TQY 1 O4  polymer 1 1 15 ? ? ? 
PRD_900043 O15  O9  O 0 1 N N N 19.341 -53.210 39.481 -1.800 -1.020 -0.961 TQY 1 O5  polymer 1 1 16 ? ? ? 
PRD_900043 C32  C19 C 0 1 N N N 19.202 -55.412 40.392 -0.111 -2.291 0.210  TQY 1 C6  polymer 1 1 17 ? ? ? 
PRD_900043 O17  O11 O 0 1 N N N 20.605 -55.514 40.145 0.853  -1.208 0.138  TQY 1 O6  polymer 1 1 18 ? ? ? 
PRD_900043 C31  C20 C 0 1 N N N 22.178 -50.289 42.313 10.599 0.771  -0.108 TQY 1 C31 polymer 1 1 19 ? ? ? 
PRD_900043 O7   O12 O 0 1 N N N 20.762 -57.307 41.563 2.447  -2.707 -0.172 TQY 1 O7  polymer 1 1 20 ? ? ? 
PRD_900043 C18  C13 C 0 1 N N N 18.359 -50.587 41.061 -3.789 2.448  -1.281 FRU 2 C1  polymer 1 1 21 ? ? ? 
PRD_900043 C13  C11 C 0 1 N N S 17.211 -51.445 40.531 -2.820 1.846  -0.262 FRU 2 C2  polymer 1 1 22 ? ? ? 
PRD_900043 C3   C10 C 0 1 N N S 15.852 -50.746 40.611 -2.794 2.715  1.014  FRU 2 C3  polymer 1 1 23 ? ? ? 
PRD_900043 C2   C9  C 0 1 N N S 14.898 -51.886 40.981 -1.289 2.690  1.399  FRU 2 C4  polymer 1 1 24 ? ? ? 
PRD_900043 C1   C8  C 0 1 N N R 15.785 -52.665 41.936 -0.628 2.650  -0.001 FRU 2 C5  polymer 1 1 25 ? ? ? 
PRD_900043 C17  C12 C 0 1 N N N 15.433 -54.121 42.226 0.765  2.024  0.087  FRU 2 C6  polymer 1 1 26 ? ? ? 
PRD_900043 O3   O4  O 0 1 N N N 18.390 -49.328 40.367 -3.685 1.737  -2.516 FRU 2 O1  polymer 1 1 27 ? ? ? 
PRD_900043 O6   O10 O 0 1 N N N 17.379 -51.897 39.166 -3.227 0.516  0.066  FRU 2 O2  polymer 1 1 28 ? ? ? 
PRD_900043 O5   O5  O 0 1 N N N 15.510 -50.140 39.357 -3.593 2.134  2.047  FRU 2 O3  polymer 1 1 29 ? ? ? 
PRD_900043 O4   O2  O 0 1 N N N 13.755 -51.308 41.642 -0.920 3.873  2.110  FRU 2 O4  polymer 1 1 30 ? ? ? 
PRD_900043 O2   O1  O 0 1 N N N 17.099 -52.621 41.343 -1.493 1.832  -0.804 FRU 2 O5  polymer 1 1 31 ? ? ? 
PRD_900043 O1   O3  O 0 1 N N N 14.560 -54.635 41.234 1.398  2.088  -1.193 FRU 2 O6  polymer 1 1 32 ? ? ? 
PRD_900043 H72  H2  H 0 1 N N N 23.287 -57.403 41.227 3.128  0.090  0.938  TQY 1 H9  polymer 1 1 33 ? ? ? 
PRD_900043 H71  H1  H 0 1 N N N 23.018 -56.978 39.503 3.084  0.179  -0.839 TQY 1 H10 polymer 1 1 34 ? ? ? 
PRD_900043 H81  H3  H 0 1 N N N 24.552 -55.335 40.480 4.716  -1.810 0.802  TQY 1 H11 polymer 1 1 35 ? ? ? 
PRD_900043 H82  H4  H 0 1 N N N 22.972 -54.535 40.179 4.672  -1.720 -0.975 TQY 1 H12 polymer 1 1 36 ? ? ? 
PRD_900043 H91  H5  H 0 1 N N N 22.373 -55.079 42.603 5.546  0.598  -0.880 TQY 1 H13 polymer 1 1 37 ? ? ? 
PRD_900043 H92  H6  H 0 1 N N N 24.090 -55.558 42.830 5.591  0.508  0.897  TQY 1 H6  polymer 1 1 38 ? ? ? 
PRD_900043 H102 H7  H 0 1 N N N 24.147 -53.374 43.485 7.179  -1.391 0.761  TQY 1 H7  polymer 1 1 39 ? ? ? 
PRD_900043 H5   H8  H 0 1 N N N 21.685 -51.886 41.031 9.642  -0.972 0.720  TQY 1 H8  polymer 1 1 40 ? ? ? 
PRD_900043 H21  H20 H 0 1 N N N 19.323 -51.265 38.776 -3.215 0.108  -1.959 TQY 1 H1  polymer 1 1 41 ? ? ? 
PRD_900043 H24  H21 H 0 1 N N N 19.662 -52.608 36.842 -4.093 -2.186 -1.726 TQY 1 H2  polymer 1 1 42 ? ? ? 
PRD_900043 H27  H22 H 0 1 N N N 16.971 -53.954 37.264 -4.078 -1.590 1.270  TQY 1 H3  polymer 1 1 43 ? ? ? 
PRD_900043 H16  H23 H 0 1 N N N 19.795 -55.023 37.672 -2.429 -3.563 -0.379 TQY 1 H4  polymer 1 1 44 ? ? ? 
PRD_900043 H29  H24 H 0 1 N N N 17.563 -54.289 39.604 -1.607 -1.020 1.097  TQY 1 H5  polymer 1 1 45 ? ? ? 
PRD_900043 HO9  H25 H 0 1 N N N 18.252 -50.752 36.606 -5.662 -0.384 -1.674 TQY 1 HO2 polymer 1 1 46 ? ? ? 
PRD_900043 HO11 H26 H 0 1 N N N 17.829 -55.278 35.531 -5.827 -3.033 0.507  TQY 1 HO3 polymer 1 1 47 ? ? ? 
PRD_900043 HO13 H27 H 0 1 N N N 18.608 -56.897 38.426 -2.909 -4.236 1.864  TQY 1 HO4 polymer 1 1 48 ? ? ? 
PRD_900043 H321 H28 H 0 1 N N N 19.027 -55.028 41.408 0.072  -2.881 1.108  TQY 1 H61 polymer 1 1 49 ? ? ? 
PRD_900043 H322 H29 H 0 1 N N N 18.730 -56.400 40.287 -0.009 -2.927 -0.669 TQY 1 H62 polymer 1 1 50 ? ? ? 
PRD_900043 H311 H30 H 0 1 N N N 21.246 -49.753 42.080 10.517 1.346  0.815  TQY 1 H30 polymer 1 1 51 ? ? ? 
PRD_900043 H312 H31 H 0 1 N N N 22.448 -50.114 43.365 11.581 0.301  -0.156 TQY 1 H31 polymer 1 1 52 ? ? ? 
PRD_900043 H313 H32 H 0 1 N N N 22.985 -49.922 41.661 10.472 1.436  -0.962 TQY 1 H32 polymer 1 1 53 ? ? ? 
PRD_900043 H101 H33 H 0 1 N N N 24.602 -53.254 41.751 7.135  -1.302 -1.016 TQY 1 H14 polymer 1 1 54 ? ? ? 
PRD_900043 H11  H34 H 0 1 N N N 23.601 -51.981 41.671 8.009  1.017  -0.921 TQY 1 H15 polymer 1 1 55 ? ? ? 
PRD_900043 H4   H35 H 0 1 N N N 22.993 -52.264 43.337 8.054  0.927  0.856  TQY 1 H16 polymer 1 1 56 ? ? ? 
PRD_900043 H12  H36 H 0 1 N N N 21.149 -52.077 42.734 9.597  -0.883 -1.057 TQY 1 H17 polymer 1 1 57 ? ? ? 
PRD_900043 H181 H16 H 0 1 N N N 19.311 -51.114 40.903 -4.808 2.372  -0.902 FRU 2 H11 polymer 1 1 58 ? ? ? 
PRD_900043 H182 H17 H 0 1 N N N 18.214 -50.407 42.136 -3.540 3.497  -1.443 FRU 2 H12 polymer 1 1 59 ? ? ? 
PRD_900043 H3   H11 H 0 1 N N N 15.867 -50.000 41.419 -3.122 3.731  0.798  FRU 2 H3  polymer 1 1 60 ? ? ? 
PRD_900043 H2   H10 H 0 1 N N N 14.625 -52.485 40.100 -1.045 1.796  1.974  FRU 2 H4  polymer 1 1 61 ? ? ? 
PRD_900043 H1   H9  H 0 1 N N N 15.807 -52.126 42.894 -0.564 3.656  -0.418 FRU 2 H5  polymer 1 1 62 ? ? ? 
PRD_900043 H171 H13 H 0 1 N N N 14.941 -54.184 43.208 1.364  2.570  0.816  FRU 2 H61 polymer 1 1 63 ? ? ? 
PRD_900043 H172 H14 H 0 1 N N N 16.356 -54.719 42.239 0.676  0.983  0.396  FRU 2 H62 polymer 1 1 64 ? ? ? 
PRD_900043 HO3  H18 H 0 1 N N N 19.105 -48.799 40.701 -4.273 2.066  -3.210 FRU 2 HO1 polymer 1 1 65 ? ? ? 
PRD_900043 HO5  H19 H 0 1 N N N 14.664 -49.713 39.431 -3.539 2.598  2.894  FRU 2 HO3 polymer 1 1 66 ? ? ? 
PRD_900043 HO4  H12 H 0 1 N N N 13.146 -51.996 41.883 0.029  3.951  2.278  FRU 2 HO4 polymer 1 1 67 ? ? ? 
PRD_900043 HO1  H15 H 0 1 N N N 14.353 -55.541 41.432 2.255  1.642  -1.231 FRU 2 HO6 polymer 1 1 68 ? ? ? 
# 
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 
PRD_900043 O11 C27  SING N N 1  
PRD_900043 O9  C24  SING N N 2  
PRD_900043 C27 C24  SING N N 3  
PRD_900043 C27 C16  SING N N 4  
PRD_900043 C24 C21  SING N N 5  
PRD_900043 O13 C16  SING N N 6  
PRD_900043 C16 C29  SING N N 7  
PRD_900043 C21 O6   SING N N 8  
PRD_900043 C21 O15  SING N N 9  
PRD_900043 O6  C13  SING N N 10 
PRD_900043 O5  C3   SING N N 11 
PRD_900043 C29 O15  SING N N 12 
PRD_900043 C29 C32  SING N N 13 
PRD_900043 O17 C32  SING N N 14 
PRD_900043 O17 C4   SING N N 15 
PRD_900043 O3  C18  SING N N 16 
PRD_900043 C13 C3   SING N N 17 
PRD_900043 C13 C18  SING N N 18 
PRD_900043 C13 O2   SING N N 19 
PRD_900043 C7  C8   SING N N 20 
PRD_900043 C7  C4   SING N N 21 
PRD_900043 C3  C2   SING N N 22 
PRD_900043 C8  C9   SING N N 23 
PRD_900043 C4  O7   DOUB N N 24 
PRD_900043 C2  O4   SING N N 25 
PRD_900043 C2  C1   SING N N 26 
PRD_900043 O1  C17  SING N N 27 
PRD_900043 O2  C1   SING N N 28 
PRD_900043 C1  C17  SING N N 29 
PRD_900043 C12 C11  SING N N 30 
PRD_900043 C12 C31  SING N N 31 
PRD_900043 C9  C10  SING N N 32 
PRD_900043 C11 C10  SING N N 33 
PRD_900043 C7  H71  SING N N 34 
PRD_900043 C7  H72  SING N N 35 
PRD_900043 C8  H81  SING N N 36 
PRD_900043 C8  H82  SING N N 37 
PRD_900043 C9  H91  SING N N 38 
PRD_900043 C9  H92  SING N N 39 
PRD_900043 C10 H102 SING N N 40 
PRD_900043 C12 H5   SING N N 41 
PRD_900043 C1  H1   SING N N 42 
PRD_900043 C2  H2   SING N N 43 
PRD_900043 C3  H3   SING N N 44 
PRD_900043 O4  HO4  SING N N 45 
PRD_900043 C17 H171 SING N N 46 
PRD_900043 C17 H172 SING N N 47 
PRD_900043 O1  HO1  SING N N 48 
PRD_900043 C18 H181 SING N N 49 
PRD_900043 C18 H182 SING N N 50 
PRD_900043 O3  HO3  SING N N 51 
PRD_900043 O5  HO5  SING N N 52 
PRD_900043 C21 H21  SING N N 53 
PRD_900043 C24 H24  SING N N 54 
PRD_900043 C27 H27  SING N N 55 
PRD_900043 C16 H16  SING N N 56 
PRD_900043 C29 H29  SING N N 57 
PRD_900043 O9  HO9  SING N N 58 
PRD_900043 O11 HO11 SING N N 59 
PRD_900043 O13 HO13 SING N N 60 
PRD_900043 C32 H321 SING N N 61 
PRD_900043 C32 H322 SING N N 62 
PRD_900043 C31 H311 SING N N 63 
PRD_900043 C31 H312 SING N N 64 
PRD_900043 C31 H313 SING N N 65 
PRD_900043 C10 H101 SING N N 66 
PRD_900043 C11 H11  SING N N 67 
PRD_900043 C11 H4   SING N N 68 
PRD_900043 C12 H12  SING N N 69 
# 
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 
PRD_900043 SMILES           ACDLabs              12.01 "C(=O)(CCCCCCC)OCC2C(C(C(C(OC1(C(C(C(CO)O1)O)O)CO)O2)O)O)O"                                                                                                                                          
PRD_900043 InChI            InChI                1.03  
;InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12
 ,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1
;
PRD_900043 InChIKey         InChI                1.03  WSRKPJOHKUHAFB-OASARBKBSA-N                                                                                                                                                                          
PRD_900043 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"                                                                                                         
PRD_900043 SMILES           CACTVS               3.385 "CCCCCCCC(=O)OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"                                                                                                                      
PRD_900043 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O"                                                                                                      
PRD_900043 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)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 
PRD_900043 "SYSTEMATIC NAME" ACDLabs              12.01 "beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside"                                                                                                            
PRD_900043 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3
 ,4,5-tris(oxidanyl)oxan-2-yl]methyl octanoate
;
# 
