data_PRDCC_900093
# 
_chem_comp.id                                    PRD_900093 
_chem_comp.name                                  "alpha-D-glucopyranosyl 6-O-decanoyl-alpha-D-glucopyranoside" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C22 H40 O12" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        496.546 
_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_900093 C1  C1  C 0 1 N N R -28.134 11.520 31.851 3.044   -0.850 1.089  U2D 1 C1  polymer 1 1 1  ? ? ? 
PRD_900093 C2  C2  C 0 1 N N R -28.769 10.089 32.096 4.021   -2.027 1.045  U2D 1 C2  polymer 1 1 2  ? ? ? 
PRD_900093 C3  C3  C 0 1 N N S -29.898 9.786  31.060 3.748   -2.861 -0.211 U2D 1 C3  polymer 1 1 3  ? ? ? 
PRD_900093 C4  C4  C 0 1 N N S -30.495 11.127 30.734 2.286   -3.319 -0.198 U2D 1 C4  polymer 1 1 4  ? ? ? 
PRD_900093 C5  C5  C 0 1 N N R -29.346 11.785 29.878 1.376   -2.091 -0.107 U2D 1 C5  polymer 1 1 5  ? ? ? 
PRD_900093 C6  C6  C 0 1 N N N -29.509 13.262 29.580 -0.084  -2.543 -0.034 U2D 1 C6  polymer 1 1 6  ? ? ? 
PRD_900093 CAX C13 C 0 1 N N N -29.206 13.564 27.223 -2.275  -1.605 -0.008 U2D 1 CAX polymer 1 1 7  ? ? ? 
PRD_900093 CAY C14 C 0 1 N N N -29.401 15.034 26.900 -3.238  -0.446 -0.035 U2D 1 CAY polymer 1 1 8  ? ? ? 
PRD_900093 CAZ C15 C 0 1 N N N -30.577 15.264 25.953 -4.672  -0.974 0.041  U2D 1 CAZ polymer 1 1 9  ? ? ? 
PRD_900093 CBA C16 C 0 1 N N N -30.245 14.924 24.511 -5.650  0.203  0.013  U2D 1 CBA polymer 1 1 10 ? ? ? 
PRD_900093 CBB C17 C 0 1 N N N -30.873 13.581 24.043 -7.085  -0.325 0.089  U2D 1 CBB polymer 1 1 11 ? ? ? 
PRD_900093 CBC C18 C 0 1 N N N -30.528 13.660 22.554 -8.063  0.851  0.061  U2D 1 CBC polymer 1 1 12 ? ? ? 
PRD_900093 CBD C19 C 0 1 N N N -30.838 12.327 21.934 -9.497  0.324  0.138  U2D 1 CBD polymer 1 1 13 ? ? ? 
PRD_900093 CBE C20 C 0 1 N N N -30.209 12.355 20.492 -10.475 1.500  0.109  U2D 1 CBE polymer 1 1 14 ? ? ? 
PRD_900093 CBF C21 C 0 1 N N N -30.919 13.462 19.730 -11.909 0.973  0.186  U2D 1 CBF polymer 1 1 15 ? ? ? 
PRD_900093 CBG C22 C 0 1 N N N -32.453 13.233 19.659 -12.887 2.149  0.158  U2D 1 CBG polymer 1 1 16 ? ? ? 
PRD_900093 O11 O2  O 0 1 N N N -30.466 12.892 27.177 -2.692  -2.736 0.065  U2D 1 O11 polymer 1 1 17 ? ? ? 
PRD_900093 O2  O3  O 0 1 N N N -27.813 9.014  32.014 5.362   -1.534 1.010  U2D 1 O2  polymer 1 1 18 ? ? ? 
PRD_900093 O3  O4  O 0 1 N N N -30.848 8.791  31.531 4.606   -4.003 -0.222 U2D 1 O3  polymer 1 1 19 ? ? ? 
PRD_900093 O4  O5  O 0 1 N N N -31.722 11.024 29.987 2.001   -4.038 -1.400 U2D 1 O4  polymer 1 1 20 ? ? ? 
PRD_900093 O5  O6  O 0 1 N N N -27.998 11.704 30.462 1.703   -1.344 1.067  U2D 1 O5  polymer 1 1 21 ? ? ? 
PRD_900093 O6  O7  O 0 1 N N N -28.580 13.495 28.516 -0.953  -1.380 -0.064 U2D 1 O6  polymer 1 1 22 ? ? ? 
PRD_900093 CAA C7  C 0 1 N N R -27.047 12.338 33.808 2.560   1.236  0.011  GLC 2 C1  polymer 1 1 23 ? ? ? 
PRD_900093 CAV C12 C 0 1 N N R -25.802 13.152 34.172 2.660   1.940  -1.345 GLC 2 C2  polymer 1 1 24 ? ? ? 
PRD_900093 CAT C11 C 0 1 N N S -24.604 12.221 34.306 4.130   2.248  -1.645 GLC 2 C3  polymer 1 1 25 ? ? ? 
PRD_900093 CAR C10 C 0 1 N N S -24.919 11.141 35.348 4.706   3.095  -0.506 GLC 2 C4  polymer 1 1 26 ? ? ? 
PRD_900093 CAO C8  C 0 1 N N R -26.189 10.366 34.940 4.527   2.346  0.817  GLC 2 C5  polymer 1 1 27 ? ? ? 
PRD_900093 CAP C9  C 0 1 N N N -26.623 9.362  35.991 5.045   3.211  1.968  GLC 2 C6  polymer 1 1 28 ? ? ? 
PRD_900093 O1  O1  O 0 1 N N N -26.871 11.713 32.544 3.260   -0.008 -0.046 GLC 2 O1  polymer 1 1 29 ? ? ? 
PRD_900093 OAW O12 O 0 1 N N N -25.570 14.163 33.163 2.132   1.090  -2.365 GLC 2 O2  polymer 1 1 30 ? ? ? 
PRD_900093 OAU O11 O 0 1 N N N -23.465 12.979 34.742 4.226   2.970  -2.874 GLC 2 O3  polymer 1 1 31 ? ? ? 
PRD_900093 OAS O10 O 0 1 N N N -23.796 10.251 35.450 6.096   3.327  -0.739 GLC 2 O4  polymer 1 1 32 ? ? ? 
PRD_900093 OAN O8  O 0 1 N N N -27.289 11.305 34.802 3.141   2.064  1.020  GLC 2 O5  polymer 1 1 33 ? ? ? 
PRD_900093 OAQ O9  O 0 1 N N N -25.561 8.372  36.037 4.986   2.468  3.187  GLC 2 O6  polymer 1 1 34 ? ? ? 
PRD_900093 H1  H1  H 0 1 N N N -28.855 12.256 32.238 3.205   -0.277 2.002  U2D 1 H1  polymer 1 1 35 ? ? ? 
PRD_900093 H21 H2  H 0 1 N N N -29.225 10.096 33.097 3.884   -2.647 1.931  U2D 1 H2  polymer 1 1 36 ? ? ? 
PRD_900093 H31 H3  H 0 1 N N N -29.411 9.402  30.151 3.934   -2.256 -1.098 U2D 1 H3  polymer 1 1 37 ? ? ? 
PRD_900093 H41 H4  H 0 1 N N N -30.640 11.711 31.655 2.114   -3.965 0.663  U2D 1 H4  polymer 1 1 38 ? ? ? 
PRD_900093 H5  H5  H 0 1 N N N -29.329 11.256 28.914 1.519   -1.466 -0.988 U2D 1 H5  polymer 1 1 39 ? ? ? 
PRD_900093 H62 H6  H 0 1 N N N -29.258 13.871 30.461 -0.308  -3.187 -0.884 U2D 1 H62 polymer 1 1 40 ? ? ? 
PRD_900093 H61 H7  H 0 1 N N N -30.537 13.487 29.260 -0.248  -3.094 0.892  U2D 1 H61 polymer 1 1 41 ? ? ? 
PRD_900093 H64 H16 H 0 1 N N N -28.485 15.418 26.427 -3.045  0.207  0.816  U2D 1 H64 polymer 1 1 42 ? ? ? 
PRD_900093 HAY H17 H 0 1 N N N -29.587 15.581 27.836 -3.106  0.114  -0.961 U2D 1 HAY polymer 1 1 43 ? ? ? 
PRD_900093 H65 H18 H 0 1 N N N -30.869 16.323 26.006 -4.865  -1.627 -0.810 U2D 1 H65 polymer 1 1 44 ? ? ? 
PRD_900093 HAZ H19 H 0 1 N N N -31.418 14.634 26.278 -4.805  -1.534 0.966  U2D 1 HAZ polymer 1 1 45 ? ? ? 
PRD_900093 H66 H20 H 0 1 N N N -29.152 14.854 24.410 -5.458  0.856  0.864  U2D 1 H66 polymer 1 1 46 ? ? ? 
PRD_900093 HBA H21 H 0 1 N N N -30.622 15.731 23.865 -5.518  0.763  -0.913 U2D 1 HBA polymer 1 1 47 ? ? ? 
PRD_900093 HBB H22 H 0 1 N N N -31.959 13.552 24.214 -7.277  -0.978 -0.762 U2D 1 HBB polymer 1 1 48 ? ? ? 
PRD_900093 H67 H23 H 0 1 N N N -30.402 12.714 24.530 -7.217  -0.885 1.015  U2D 1 H67 polymer 1 1 49 ? ? ? 
PRD_900093 HBC H24 H 0 1 N N N -29.459 13.890 22.430 -7.870  1.505  0.912  U2D 1 HBC polymer 1 1 50 ? ? ? 
PRD_900093 H68 H25 H 0 1 N N N -31.130 14.445 22.072 -7.931  1.412  -0.864 U2D 1 H68 polymer 1 1 51 ? ? ? 
PRD_900093 H69 H26 H 0 1 N N N -31.926 12.179 21.872 -9.690  -0.329 -0.714 U2D 1 H69 polymer 1 1 52 ? ? ? 
PRD_900093 HBD H27 H 0 1 N N N -30.391 11.517 22.529 -9.629  -0.236 1.063  U2D 1 HBD polymer 1 1 53 ? ? ? 
PRD_900093 HBE H28 H 0 1 N N N -30.366 11.388 19.991 -10.282 2.153  0.961  U2D 1 HBE polymer 1 1 54 ? ? ? 
PRD_900093 H7A H29 H 0 1 N N N -29.131 12.567 20.552 -10.343 2.061  -0.816 U2D 1 H7A polymer 1 1 55 ? ? ? 
PRD_900093 H7B H30 H 0 1 N N N -30.519 13.501 18.706 -12.102 0.320  -0.665 U2D 1 H7B polymer 1 1 56 ? ? ? 
PRD_900093 HBF H31 H 0 1 N N N -30.727 14.420 20.235 -12.041 0.412  1.111  U2D 1 HBF polymer 1 1 57 ? ? ? 
PRD_900093 H7G H32 H 0 1 N N N -32.922 14.056 19.100 -13.909 1.773  0.212  U2D 1 H7G polymer 1 1 58 ? ? ? 
PRD_900093 H7C H33 H 0 1 N N N -32.658 12.280 19.149 -12.695 2.802  1.009  U2D 1 H7C polymer 1 1 59 ? ? ? 
PRD_900093 HBG H34 H 0 1 N N N -32.866 13.200 20.678 -12.755 2.710  -0.768 U2D 1 HBG polymer 1 1 60 ? ? ? 
PRD_900093 H22 H36 H 0 1 N N N -27.110 9.167  32.634 5.602   -0.993 1.775  U2D 1 HO2 polymer 1 1 61 ? ? ? 
PRD_900093 H32 H37 H 0 1 N N N -30.392 7.978  31.713 5.549   -3.787 -0.223 U2D 1 HO3 polymer 1 1 62 ? ? ? 
PRD_900093 H42 H38 H 0 1 N N N -32.391 10.625 30.530 2.545   -4.827 -1.525 U2D 1 HO4 polymer 1 1 63 ? ? ? 
PRD_900093 HAA H8  H 0 1 N N N -27.909 13.020 33.772 1.512   1.053  0.249  GLC 2 H1  polymer 1 1 64 ? ? ? 
PRD_900093 HAV H14 H 0 1 N N N -25.977 13.637 35.144 2.092   2.870  -1.315 GLC 2 H2  polymer 1 1 65 ? ? ? 
PRD_900093 HAT H13 H 0 1 N N N -24.403 11.742 33.336 4.690   1.316  -1.725 GLC 2 H3  polymer 1 1 66 ? ? ? 
PRD_900093 HAR H12 H 0 1 N N N -25.102 11.629 36.317 4.180   4.049  -0.458 GLC 2 H4  polymer 1 1 67 ? ? ? 
PRD_900093 HAO H9  H 0 1 N N N -26.006 9.846  33.988 5.087   1.411  0.785  GLC 2 H5  polymer 1 1 68 ? ? ? 
PRD_900093 H63 H10 H 0 1 N N N -26.735 9.852  36.969 6.077   3.501  1.768  GLC 2 H61 polymer 1 1 69 ? ? ? 
PRD_900093 HAP H11 H 0 1 N N N -27.576 8.892  35.705 4.428   4.105  2.057  GLC 2 H62 polymer 1 1 70 ? ? ? 
PRD_900093 HAW H42 H 0 1 N N N -24.797 14.667 33.391 1.204   0.850  -2.236 GLC 2 HO2 polymer 1 1 71 ? ? ? 
PRD_900093 HAU H41 H 0 1 N N N -22.714 12.403 34.827 3.879   2.492  -3.639 GLC 2 HO3 polymer 1 1 72 ? ? ? 
PRD_900093 HAS H40 H 0 1 N N N -23.982 9.578  36.094 6.284   3.798  -1.562 GLC 2 HO4 polymer 1 1 73 ? ? ? 
PRD_900093 HAQ H39 H 0 1 N N N -25.774 7.708  36.683 5.300   2.956  3.961  GLC 2 HO6 polymer 1 1 74 ? ? ? 
# 
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_900093 CBG CBF SING N N 1  
PRD_900093 CBF CBE SING N N 2  
PRD_900093 CBE CBD SING N N 3  
PRD_900093 CBD CBC SING N N 4  
PRD_900093 CBC CBB SING N N 5  
PRD_900093 CBB CBA SING N N 6  
PRD_900093 CBA CAZ SING N N 7  
PRD_900093 CAZ CAY SING N N 8  
PRD_900093 CAY CAX SING N N 9  
PRD_900093 O11 CAX DOUB N N 10 
PRD_900093 CAX O6  SING N N 11 
PRD_900093 O6  C6  SING N N 12 
PRD_900093 C6  C5  SING N N 13 
PRD_900093 C5  O5  SING N N 14 
PRD_900093 C5  C4  SING N N 15 
PRD_900093 O4  C4  SING N N 16 
PRD_900093 O5  C1  SING N N 17 
PRD_900093 C4  C3  SING N N 18 
PRD_900093 C3  O3  SING N N 19 
PRD_900093 C3  C2  SING N N 20 
PRD_900093 C1  C2  SING N N 21 
PRD_900093 C1  O1  SING N N 22 
PRD_900093 O2  C2  SING N N 23 
PRD_900093 O1  CAA SING N N 24 
PRD_900093 OAW CAV SING N N 25 
PRD_900093 CAA CAV SING N N 26 
PRD_900093 CAA OAN SING N N 27 
PRD_900093 CAV CAT SING N N 28 
PRD_900093 CAT OAU SING N N 29 
PRD_900093 CAT CAR SING N N 30 
PRD_900093 OAN CAO SING N N 31 
PRD_900093 CAO CAR SING N N 32 
PRD_900093 CAO CAP SING N N 33 
PRD_900093 CAR OAS SING N N 34 
PRD_900093 CAP OAQ SING N N 35 
PRD_900093 C1  H1  SING N N 36 
PRD_900093 C2  H21 SING N N 37 
PRD_900093 C3  H31 SING N N 38 
PRD_900093 C4  H41 SING N N 39 
PRD_900093 C5  H5  SING N N 40 
PRD_900093 C6  H62 SING N N 41 
PRD_900093 C6  H61 SING N N 42 
PRD_900093 CAA HAA SING N N 43 
PRD_900093 CAO HAO SING N N 44 
PRD_900093 CAP H63 SING N N 45 
PRD_900093 CAP HAP SING N N 46 
PRD_900093 CAR HAR SING N N 47 
PRD_900093 CAT HAT SING N N 48 
PRD_900093 CAV HAV SING N N 49 
PRD_900093 CAY H64 SING N N 50 
PRD_900093 CAY HAY SING N N 51 
PRD_900093 CAZ H65 SING N N 52 
PRD_900093 CAZ HAZ SING N N 53 
PRD_900093 CBA H66 SING N N 54 
PRD_900093 CBA HBA SING N N 55 
PRD_900093 CBB HBB SING N N 56 
PRD_900093 CBB H67 SING N N 57 
PRD_900093 CBC HBC SING N N 58 
PRD_900093 CBC H68 SING N N 59 
PRD_900093 CBD H69 SING N N 60 
PRD_900093 CBD HBD SING N N 61 
PRD_900093 CBE HBE SING N N 62 
PRD_900093 CBE H7A SING N N 63 
PRD_900093 CBF H7B SING N N 64 
PRD_900093 CBF HBF SING N N 65 
PRD_900093 CBG H7G SING N N 66 
PRD_900093 CBG H7C SING N N 67 
PRD_900093 CBG HBG SING N N 68 
PRD_900093 O2  H22 SING N N 69 
PRD_900093 O3  H32 SING N N 70 
PRD_900093 O4  H42 SING N N 71 
PRD_900093 OAQ HAQ SING N N 72 
PRD_900093 OAS HAS SING N N 73 
PRD_900093 OAU HAU SING N N 74 
PRD_900093 OAW HAW SING N N 75 
# 
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_900093 SMILES           ACDLabs              12.01 "C1(C(C(O)C(C(O1)COC(CCCCCCCCC)=O)O)O)OC2C(C(C(C(CO)O2)O)O)O"                                                                                                                                            
PRD_900093 InChI            InChI                1.03  
;InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-14(24)31-11-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(10-23)32-21/
 h12-13,15-23,25-30H,2-11H2,1H3/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
;
PRD_900093 InChIKey         InChI                1.03  NWUMPUQFMKERLR-KWOKUELKSA-N                                                                                                                                                                              
PRD_900093 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"                                                                                                       
PRD_900093 SMILES           CACTVS               3.385 "CCCCCCCCCC(=O)OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"                                                                                                                    
PRD_900093 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O"                                                                                                 
PRD_900093 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)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_900093 "SYSTEMATIC NAME" ACDLabs              12.01 "alpha-D-glucopyranosyl 6-O-decanoyl-alpha-D-glucopyranoside"                                                                                                              
PRD_900093 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy
 -3,4,5-tris(oxidanyl)oxan-2-yl]methyl decanoate
;
# 
