data_PRDCC_900089
# 
_chem_comp.id                                    PRD_900089 
_chem_comp.name                                  3-N-OCTANOYLSUCROSE 
_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_900089 C4   C1  C 0 1 N N N 4.866  44.514 -6.491  -2.789  0.822  0.046  TU4 1 C13 polymer 1 1 1  ? ? ? 
PRD_900089 C7   C2  C 0 1 N N N 5.037  44.235 -4.984  -4.238  1.231  0.100  TU4 1 C7  polymer 1 1 2  ? ? ? 
PRD_900089 C8   C3  C 0 1 N N N 4.542  45.481 -4.186  -5.123  0.008  -0.152 TU4 1 C8  polymer 1 1 3  ? ? ? 
PRD_900089 C9   C4  C 0 1 N N N 4.858  45.190 -2.688  -6.594  0.424  -0.097 TU4 1 C9  polymer 1 1 4  ? ? ? 
PRD_900089 C10  C5  C 0 1 N N N 4.569  46.441 -1.899  -7.479  -0.799 -0.350 TU4 1 C10 polymer 1 1 5  ? ? ? 
PRD_900089 C11  C6  C 0 1 N N N 4.986  46.134 -0.464  -8.951  -0.383 -0.295 TU4 1 C11 polymer 1 1 6  ? ? ? 
PRD_900089 C12  C7  C 0 1 N N N 4.876  47.336 0.404   -9.835  -1.606 -0.547 TU4 1 C12 polymer 1 1 7  ? ? ? 
PRD_900089 C21  C14 C 0 1 N N R 3.969  42.073 -10.336 1.481   0.417  1.503  TU4 1 C1  polymer 1 1 8  ? ? ? 
PRD_900089 C24  C15 C 0 1 N N R 4.008  42.492 -8.848  0.008   0.832  1.567  TU4 1 C2  polymer 1 1 9  ? ? ? 
PRD_900089 C27  C16 C 0 1 N N S 5.393  43.277 -8.564  -0.452  1.271  0.174  TU4 1 C3  polymer 1 1 10 ? ? ? 
PRD_900089 C16  C17 C 0 1 N N R 6.597  42.418 -8.969  0.451   2.407  -0.316 TU4 1 C4  polymer 1 1 11 ? ? ? 
PRD_900089 C29  C18 C 0 1 N N R 6.444  42.125 -10.562 1.906   1.932  -0.307 TU4 1 C5  polymer 1 1 12 ? ? ? 
PRD_900089 O9   O6  O 0 1 N N N 2.858  43.283 -8.554  -0.781  -0.276 2.004  TU4 1 O2  polymer 1 1 13 ? ? ? 
PRD_900089 O11  O7  O 0 1 N N N 5.490  43.588 -7.118  -1.826  1.736  0.240  TU4 1 O3  polymer 1 1 14 ? ? ? 
PRD_900089 O13  O8  O 0 1 N N N 7.710  43.245 -8.693  0.077   2.775  -1.645 TU4 1 O4  polymer 1 1 15 ? ? ? 
PRD_900089 O15  O9  O 0 1 N N N 5.169  41.372 -10.728 2.260   1.509  1.011  TU4 1 O5  polymer 1 1 16 ? ? ? 
PRD_900089 C32  C19 C 0 1 N N N 7.589  41.271 -11.073 2.821   3.080  -0.738 TU4 1 C6  polymer 1 1 17 ? ? ? 
PRD_900089 O17  O11 O 0 1 N N N 7.654  39.980 -10.259 4.165   2.606  -0.842 TU4 1 O6  polymer 1 1 18 ? ? ? 
PRD_900089 C31  C20 C 0 1 N N N 3.468  47.553 0.937   -11.307 -1.190 -0.492 TU4 1 C31 polymer 1 1 19 ? ? ? 
PRD_900089 O7   O12 O 0 1 N N N 4.610  45.656 -7.092  -2.494  -0.331 -0.167 TU4 1 O7  polymer 1 1 20 ? ? ? 
PRD_900089 C18  C13 C 0 1 N N N 1.421  44.012 -12.068 3.285   -1.686 2.090  FRU 2 C1  polymer 1 1 21 ? ? ? 
PRD_900089 C13  C11 C 0 1 N N S 2.717  43.286 -12.395 2.920   -1.301 0.655  FRU 2 C2  polymer 1 1 22 ? ? ? 
PRD_900089 C3   C10 C 0 1 N N S 3.423  44.001 -13.497 2.939   -2.553 -0.244 FRU 2 C3  polymer 1 1 23 ? ? ? 
PRD_900089 C2   C9  C 0 1 N N S 4.265  42.989 -14.266 4.053   -2.260 -1.278 FRU 2 C4  polymer 1 1 24 ? ? ? 
PRD_900089 C1   C8  C 0 1 N N R 3.499  41.677 -14.113 4.890   -1.174 -0.556 FRU 2 C5  polymer 1 1 25 ? ? ? 
PRD_900089 C17  C12 C 0 1 N N N 4.309  40.456 -13.933 5.652   -0.318 -1.569 FRU 2 C6  polymer 1 1 26 ? ? ? 
PRD_900089 O3   O4  O 0 1 N N N 0.798  43.368 -11.035 3.464   -0.502 2.870  FRU 2 O1  polymer 1 1 27 ? ? ? 
PRD_900089 O6   O10 O 0 1 N N N 3.765  43.216 -11.233 1.623   -0.703 0.627  FRU 2 O2  polymer 1 1 28 ? ? ? 
PRD_900089 O5   O5  O 0 1 N N N 4.187  45.242 -13.025 1.679   -2.718 -0.898 FRU 2 O3  polymer 1 1 29 ? ? ? 
PRD_900089 O4   O2  O 0 1 N N N 4.363  43.336 -15.668 4.838   -3.429 -1.526 FRU 2 O4  polymer 1 1 30 ? ? ? 
PRD_900089 O2   O1  O 0 1 N N N 2.464  41.893 -12.926 3.894   -0.382 0.133  FRU 2 O5  polymer 1 1 31 ? ? ? 
PRD_900089 O1   O3  O 0 1 N N N 3.301  39.377 -13.924 6.503   0.597  -0.876 FRU 2 O6  polymer 1 1 32 ? ? ? 
PRD_900089 H71  H1  H 0 1 N N N 4.443  43.354 -4.701  -4.462  1.645  1.083  TU4 1 H13 polymer 1 1 33 ? ? ? 
PRD_900089 H72  H2  H 0 1 N N N 6.098  44.049 -4.760  -4.432  1.983  -0.664 TU4 1 H14 polymer 1 1 34 ? ? ? 
PRD_900089 H81  H3  H 0 1 N N N 5.074  46.384 -4.520  -4.899  -0.406 -1.135 TU4 1 H15 polymer 1 1 35 ? ? ? 
PRD_900089 H82  H4  H 0 1 N N N 3.460  45.620 -4.328  -4.929  -0.744 0.612  TU4 1 H16 polymer 1 1 36 ? ? ? 
PRD_900089 H91  H5  H 0 1 N N N 4.225  44.366 -2.326  -6.819  0.838  0.886  TU4 1 H17 polymer 1 1 37 ? ? ? 
PRD_900089 H92  H6  H 0 1 N N N 5.917  44.915 -2.577  -6.788  1.176  -0.862 TU4 1 H6  polymer 1 1 38 ? ? ? 
PRD_900089 H101 H7  H 0 1 N N N 5.151  47.286 -2.294  -7.255  -1.213 -1.332 TU4 1 H7  polymer 1 1 39 ? ? ? 
PRD_900089 H102 H8  H 0 1 N N N 3.497  46.682 -1.943  -7.286  -1.551 0.415  TU4 1 H8  polymer 1 1 40 ? ? ? 
PRD_900089 H112 H9  H 0 1 N N N 4.334  45.343 -0.064  -9.175  0.031  0.688  TU4 1 H9  polymer 1 1 41 ? ? ? 
PRD_900089 H111 H10 H 0 1 N N N 6.029  45.786 -0.462  -9.144  0.369  -1.059 TU4 1 H10 polymer 1 1 42 ? ? ? 
PRD_900089 H121 H11 H 0 1 N N N 5.560  47.217 1.257   -9.611  -2.020 -1.530 TU4 1 H11 polymer 1 1 43 ? ? ? 
PRD_900089 H122 H12 H 0 1 N N N 5.170  48.220 -0.181  -9.642  -2.358 0.217  TU4 1 H12 polymer 1 1 44 ? ? ? 
PRD_900089 H21  H24 H 0 1 N N N 3.115  41.390 -10.456 1.825   0.145  2.501  TU4 1 H1  polymer 1 1 45 ? ? ? 
PRD_900089 H24  H25 H 0 1 N N N 4.008  41.582 -8.230  -0.107  1.660  2.267  TU4 1 H2  polymer 1 1 46 ? ? ? 
PRD_900089 H27  H26 H 0 1 N N N 5.392  44.207 -9.152  -0.385  0.428  -0.514 TU4 1 H3  polymer 1 1 47 ? ? ? 
PRD_900089 H16  H27 H 0 1 N N N 6.615  41.469 -8.413  0.344   3.267  0.345  TU4 1 H4  polymer 1 1 48 ? ? ? 
PRD_900089 H29  H28 H 0 1 N N N 6.407  43.083 -11.102 2.020   1.097  -0.999 TU4 1 H5  polymer 1 1 49 ? ? ? 
PRD_900089 HO9  H29 H 0 1 N N N 2.877  43.543 -7.641  -0.541  -0.610 2.879  TU4 1 HO2 polymer 1 1 50 ? ? ? 
PRD_900089 H13  H30 H 0 1 N N N 7.769  43.395 -7.757  0.609   3.491  -2.019 TU4 1 HO4 polymer 1 1 51 ? ? ? 
PRD_900089 H321 H31 H 0 1 N N N 7.423  41.030 -12.133 2.494   3.461  -1.705 TU4 1 H61 polymer 1 1 52 ? ? ? 
PRD_900089 H322 H32 H 0 1 N N N 8.535  41.822 -10.966 2.774   3.879  0.002  TU4 1 H62 polymer 1 1 53 ? ? ? 
PRD_900089 H17  H33 H 0 1 N N N 8.370  39.441 -10.575 4.801   3.282  -1.112 TU4 1 HO6 polymer 1 1 54 ? ? ? 
PRD_900089 H311 H34 H 0 1 N N N 3.449  48.453 1.569   -11.531 -0.776 0.491  TU4 1 H34 polymer 1 1 55 ? ? ? 
PRD_900089 H312 H35 H 0 1 N N N 2.773  47.683 0.094   -11.501 -0.438 -1.256 TU4 1 H35 polymer 1 1 56 ? ? ? 
PRD_900089 H313 H36 H 0 1 N N N 3.163  46.680 1.533   -11.937 -2.061 -0.672 TU4 1 H36 polymer 1 1 57 ? ? ? 
PRD_900089 H181 H20 H 0 1 N N N 1.643  45.049 -11.776 2.483   -2.287 2.520  FRU 2 H11 polymer 1 1 58 ? ? ? 
PRD_900089 H182 H21 H 0 1 N N N 0.765  44.012 -12.951 4.210   -2.263 2.088  FRU 2 H12 polymer 1 1 59 ? ? ? 
PRD_900089 H3   H15 H 0 1 N N N 2.650  44.358 -14.193 3.182   -3.439 0.342  FRU 2 H3  polymer 1 1 60 ? ? ? 
PRD_900089 H2   H14 H 0 1 N N N 5.261  42.900 -13.808 3.631   -1.873 -2.206 FRU 2 H4  polymer 1 1 61 ? ? ? 
PRD_900089 H1   H13 H 0 1 N N N 2.899  41.547 -15.026 5.579   -1.631 0.154  FRU 2 H5  polymer 1 1 62 ? ? ? 
PRD_900089 H171 H17 H 0 1 N N N 5.017  40.327 -14.765 6.255   -0.962 -2.209 FRU 2 H61 polymer 1 1 63 ? ? ? 
PRD_900089 H172 H18 H 0 1 N N N 4.862  40.487 -12.982 4.942   0.239  -2.181 FRU 2 H62 polymer 1 1 64 ? ? ? 
PRD_900089 HO3  H22 H 0 1 N N N -0.013 43.816 -10.825 3.697   -0.670 3.793  FRU 2 HO1 polymer 1 1 65 ? ? ? 
PRD_900089 HO5  H23 H 0 1 N N N 3.595  45.820 -12.557 1.635   -3.491 -1.477 FRU 2 HO3 polymer 1 1 66 ? ? ? 
PRD_900089 HO4  H16 H 0 1 N N N 4.840  44.152 -15.760 5.602   -3.275 -2.098 FRU 2 HO4 polymer 1 1 67 ? ? ? 
PRD_900089 HO1  H19 H 0 1 N N N 3.734  38.539 -13.811 7.017   1.173  -1.458 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_900089 O4  C2   SING N N 1  
PRD_900089 C2  C1   SING N N 2  
PRD_900089 C2  C3   SING N N 3  
PRD_900089 C1  C17  SING N N 4  
PRD_900089 C1  O2   SING N N 5  
PRD_900089 C17 O1   SING N N 6  
PRD_900089 C3  O5   SING N N 7  
PRD_900089 C3  C13  SING N N 8  
PRD_900089 O2  C13  SING N N 9  
PRD_900089 C13 C18  SING N N 10 
PRD_900089 C13 O6   SING N N 11 
PRD_900089 C18 O3   SING N N 12 
PRD_900089 O6  C21  SING N N 13 
PRD_900089 C32 C29  SING N N 14 
PRD_900089 C32 O17  SING N N 15 
PRD_900089 O15 C29  SING N N 16 
PRD_900089 O15 C21  SING N N 17 
PRD_900089 C29 C16  SING N N 18 
PRD_900089 C21 C24  SING N N 19 
PRD_900089 C16 O13  SING N N 20 
PRD_900089 C16 C27  SING N N 21 
PRD_900089 C24 C27  SING N N 22 
PRD_900089 C24 O9   SING N N 23 
PRD_900089 C27 O11  SING N N 24 
PRD_900089 O11 C4   SING N N 25 
PRD_900089 O7  C4   DOUB N N 26 
PRD_900089 C4  C7   SING N N 27 
PRD_900089 C7  C8   SING N N 28 
PRD_900089 C8  C9   SING N N 29 
PRD_900089 C9  C10  SING N N 30 
PRD_900089 C10 C11  SING N N 31 
PRD_900089 C11 C12  SING N N 32 
PRD_900089 C12 C31  SING N N 33 
PRD_900089 C7  H71  SING N N 34 
PRD_900089 C7  H72  SING N N 35 
PRD_900089 C8  H81  SING N N 36 
PRD_900089 C8  H82  SING N N 37 
PRD_900089 C9  H91  SING N N 38 
PRD_900089 C9  H92  SING N N 39 
PRD_900089 C10 H101 SING N N 40 
PRD_900089 C10 H102 SING N N 41 
PRD_900089 C11 H112 SING N N 42 
PRD_900089 C11 H111 SING N N 43 
PRD_900089 C12 H121 SING N N 44 
PRD_900089 C12 H122 SING N N 45 
PRD_900089 C1  H1   SING N N 46 
PRD_900089 C2  H2   SING N N 47 
PRD_900089 C3  H3   SING N N 48 
PRD_900089 O4  HO4  SING N N 49 
PRD_900089 C17 H171 SING N N 50 
PRD_900089 C17 H172 SING N N 51 
PRD_900089 O1  HO1  SING N N 52 
PRD_900089 C18 H181 SING N N 53 
PRD_900089 C18 H182 SING N N 54 
PRD_900089 O3  HO3  SING N N 55 
PRD_900089 O5  HO5  SING N N 56 
PRD_900089 C21 H21  SING N N 57 
PRD_900089 C24 H24  SING N N 58 
PRD_900089 C27 H27  SING N N 59 
PRD_900089 C16 H16  SING N N 60 
PRD_900089 C29 H29  SING N N 61 
PRD_900089 O9  HO9  SING N N 62 
PRD_900089 O13 H13  SING N N 63 
PRD_900089 C32 H321 SING N N 64 
PRD_900089 C32 H322 SING N N 65 
PRD_900089 O17 H17  SING N N 66 
PRD_900089 C31 H311 SING N N 67 
PRD_900089 C31 H312 SING N N 68 
PRD_900089 C31 H313 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_900089 SMILES           ACDLabs              12.01 "C(CCCCCCC)(OC1C(C(OC(C1O)CO)OC2(CO)C(O)C(C(CO)O2)O)O)=O"                                                                                                                                            
PRD_900089 InChI            InChI                1.03  
;InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12
 ,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1
;
PRD_900089 InChIKey         InChI                1.03  NMVDZWILYFXVBZ-PQJCEUABSA-N                                                                                                                                                                          
PRD_900089 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O"                                                                                                         
PRD_900089 SMILES           CACTVS               3.385 "CCCCCCCC(=O)O[CH]1[CH](O)[CH](CO)O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH]1O"                                                                                                                      
PRD_900089 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O"                                                                                                       
PRD_900089 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)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_900089 "SYSTEMATIC NAME" ACDLabs              12.01 "beta-D-fructofuranosyl 3-O-octanoyl-alpha-D-glucopyranoside"                                                                                                                     
PRD_900089 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6
 -(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] octanoate
;
# 
