data_REF
# 
_chem_comp.id                                    REF 
_chem_comp.name                                  2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H6 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;Ellagic acid, 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-12 
_chem_comp.pdbx_modified_date                    2009-03-13 
_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                        302.193 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     REF 
_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        2ZJW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
REF C1   C1   C 0 1 Y N N 36.299 -4.121 11.346 -1.194 1.431  -0.043 C1   REF 1  
REF C2   C2   C 0 1 Y N N 36.762 -3.998 10.051 -0.726 0.103  0.059  C2   REF 2  
REF C3   C3   C 0 1 Y N N 37.036 -5.156 9.373  0.727  -0.103 0.062  C3   REF 3  
REF C4   C4   C 0 1 Y N N 36.854 -6.391 9.987  1.590  0.986  0.153  C4   REF 4  
REF O5   O5   O 0 1 N N N 36.408 -6.478 11.213 1.084  2.238  0.272  O5   REF 5  
REF C6   C6   C 0 1 N N N 36.127 -5.396 11.893 -0.173 2.482  -0.169 C6   REF 6  
REF C7   C7   C 0 1 Y N N 37.495 -5.030 8.077  1.194  -1.431 -0.041 C7   REF 7  
REF C8   C8   C 0 1 Y N N 37.802 -6.167 7.341  2.564  -1.659 -0.036 C8   REF 8  
REF C9   C9   C 0 1 Y N N 37.638 -7.409 7.936  3.429  -0.578 0.051  C9   REF 9  
REF C10  C10  C 0 1 Y N N 37.173 -7.517 9.234  2.959  0.733  0.140  C10  REF 10 
REF C11  C11  C 0 1 Y N N 36.957 -2.765 9.429  -1.590 -0.986 0.153  C11  REF 11 
REF O12  O12  O 0 1 N N N 37.384 -2.676 8.203  -1.084 -2.238 0.275  O12  REF 12 
REF C13  C13  C 0 1 N N N 37.650 -3.759 7.528  0.172  -2.481 -0.170 C13  REF 13 
REF C14  C14  C 0 1 Y N N 36.020 -2.965 12.064 -2.564 1.659  -0.037 C14  REF 14 
REF C15  C15  C 0 1 Y N N 36.226 -1.726 11.463 -3.428 0.577  0.051  C15  REF 15 
REF C16  C16  C 0 1 Y N N 36.690 -1.618 10.156 -2.958 -0.734 0.140  C16  REF 16 
REF O19  O19  O 0 1 N N N 37.057 -8.750 9.708  3.839  1.765  0.214  O19  REF 17 
REF O20  O20  O 0 1 N N N 37.939 -8.572 7.254  4.770  -0.801 0.050  O20  REF 18 
REF O21  O21  O 0 1 N N N 38.094 -3.672 6.271  0.452  -3.555 -0.669 O21  REF 19 
REF O22  O22  O 0 1 N N N 36.897 -0.367 9.596  -3.839 -1.766 0.215  O22  REF 20 
REF O23  O23  O 0 1 N N N 35.981 -0.586 12.165 -4.770 0.801  0.049  O23  REF 21 
REF O24  O24  O 0 1 N N N 35.654 -5.501 13.160 -0.454 3.556  -0.665 O24  REF 22 
REF H8   H8   H 0 1 N N N 38.161 -6.086 6.326  2.951  -2.665 -0.099 H8   REF 23 
REF H14  H14  H 0 1 N N N 35.648 -3.027 13.076 -2.951 2.665  -0.100 H14  REF 24 
REF HO19 HO19 H 0 0 N N N 37.029 -9.366 8.985  4.091  2.004  1.116  HO19 REF 25 
REF HO20 HO20 H 0 0 N N N 38.008 -8.386 6.325  5.168  -0.803 -0.831 HO20 REF 26 
REF HO22 HO22 H 0 0 N N N 36.944 0.285  10.285 -4.090 -2.003 1.118  HO22 REF 27 
REF HO23 HO23 H 0 0 N N N 35.924 -0.790 13.091 -5.167 0.802  -0.832 HO23 REF 28 
# 
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 
REF C1  C2   DOUB Y N 1  
REF C1  C6   SING N N 2  
REF C1  C14  SING Y N 3  
REF C2  C3   SING N N 4  
REF C2  C11  SING Y N 5  
REF C3  C4   DOUB Y N 6  
REF C3  C7   SING Y N 7  
REF C4  O5   SING N N 8  
REF C4  C10  SING Y N 9  
REF O5  C6   SING N N 10 
REF C6  O24  DOUB N N 11 
REF C7  C8   DOUB Y N 12 
REF C7  C13  SING N N 13 
REF C8  C9   SING Y N 14 
REF C9  C10  DOUB N N 15 
REF C9  O20  SING Y N 16 
REF C10 O19  SING N N 17 
REF C11 O12  SING N N 18 
REF C11 C16  DOUB N N 19 
REF O12 C13  SING Y N 20 
REF C13 O21  DOUB N N 21 
REF C14 C15  DOUB N N 22 
REF C15 C16  SING Y N 23 
REF C15 O23  SING N N 24 
REF C16 O22  SING Y N 25 
REF C8  H8   SING N N 26 
REF C14 H14  SING N N 27 
REF O19 HO19 SING N N 28 
REF O20 HO20 SING N N 29 
REF O22 HO22 SING N N 30 
REF O23 HO23 SING N N 31 
# 
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 
REF SMILES           ACDLabs              10.04 O=C1Oc3c2c4c1cc(O)c(O)c4OC(=O)c2cc(O)c3O                                                      
REF InChI            InChI                1.02b InChI=1/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H 
REF InChIKey         InChI                1.02b AFSDNFLWKVMVRB-UHFFFAOYAQ                                                                     
REF SMILES_CANONICAL CACTVS               3.341 Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34                                                    
REF SMILES           CACTVS               3.341 Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34                                                    
REF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O                                                 
REF SMILES           "OpenEye OEToolkits" 1.5.0 c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O                                                 
# 
_pdbx_chem_comp_identifier.comp_id           REF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 
# 
