data_bmst000076 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000076 _Entry.Title gluconic_acid _Entry.Version_type update _Entry.Submission_date 2007-01-05 _Entry.Accession_date 2007-01-05 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2007-01-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _Entry.Details ? _Entry.BMRB_internal_directory_name gluconic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 William Westler M. ? bmst000076 2 John Markley L. ? bmst000076 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolics 'Madison Metabolomics Consortium' MMC bmst000076 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000076 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000076 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-01-05 2007-01-05 original BMRB 'Original theoretical calculations from NMRFAM' bmst000076 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000076 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000076 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000076 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000076 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000076 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Format _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 . . gluconic_acid_153991_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000076 2 . . gluconic_acid_153991.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000076 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000076 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 18940862 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmst000076 1 2 T. Barrett T. ? ? bmst000076 1 3 D. Benson D. A. ? bmst000076 1 4 S. Bryant S. H. ? bmst000076 1 5 K. Canese K. ? ? bmst000076 1 6 V. Chetvenin V. ? ? bmst000076 1 7 D. Church D. M. ? bmst000076 1 8 M. DiCuccio M. ? ? bmst000076 1 9 R. Edgar R. ? ? bmst000076 1 10 S. Federhen S. ? ? bmst000076 1 11 L. Geer L. Y. ? bmst000076 1 12 W. Helmberg W. ? ? bmst000076 1 13 Y. Kapustin Y. ? ? bmst000076 1 14 D. Kenton D. L. ? bmst000076 1 15 O. Khovayko O. ? ? bmst000076 1 16 D. Lipman D. J. ? bmst000076 1 17 T. Madden T. L. ? bmst000076 1 18 D. Maglott D. R. ? bmst000076 1 19 J. Ostell J. ? ? bmst000076 1 20 K. Pruitt K. D. ? bmst000076 1 21 G. Schuler G. D. ? bmst000076 1 22 L. Schriml L. M. ? bmst000076 1 23 E. Sequeira E. ? ? bmst000076 1 24 S. Sherry S. T. ? bmst000076 1 25 K. Sirotkin K. ? ? bmst000076 1 26 A. Souvorov A. ? ? bmst000076 1 27 G. Starchenko G. ? ? bmst000076 1 28 T. Suzek T. O. ? bmst000076 1 29 R. Tatusov R. ? ? bmst000076 1 30 T. Tatusova T. A. ? bmst000076 1 31 L. Bagner L. ? ? bmst000076 1 32 E. Yaschenko E. ? ? bmst000076 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000076 _Assembly.ID 1 _Assembly.Name ASSEMBLY_NAME _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ENT_NAME 1 $gluconic_acid yes native no no ? ? ? bmst000076 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gluconic_acid _Entity.Sf_category entity _Entity.Sf_framecode gluconic_acid _Entity.Entry_ID bmst000076 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'gluconic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmst000076 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmst000076 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'gluconic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O7' _Chem_comp.Formula_weight 196.1552800000 _Chem_comp.Formula_mono_iso_wt_nat 196.05830274 _Chem_comp.Formula_mono_iso_wt_13C 202.078431767 _Chem_comp.Formula_mono_iso_wt_15N 196.05830274 _Chem_comp.Formula_mono_iso_wt_13C_15N 202.078431767 _Chem_comp.Image_file_name bmst000076.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000076.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Gluconic acid (VAN)' synonym bmst000076 1 'Gluconic acid, D-' synonym bmst000076 1 'Pentahydroxycaproic acid' synonym bmst000076 1 '2,3,4,5,6-Pentahydroxyhexanoic acid' synonym bmst000076 1 D-Gluconate synonym bmst000076 1 'Maltonic acid' synonym bmst000076 1 'Glycogenic acid' synonym bmst000076 1 Glosanto synonym bmst000076 1 'D-gluco-Hexonic acid' synonym bmst000076 1 'GLUCONIC ACID' synonym bmst000076 1 'D-Gluconic acid' synonym bmst000076 1 'BRN 1726055' synonym bmst000076 1 'Dextronic acid' synonym bmst000076 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid' IUPAC bmst000076 1 '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid' IUPAC_TRADITIONAL bmst000076 1 '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid' IUPAC_CAS bmst000076 1 '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid' IUPAC_OPENEYE bmst000076 1 '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid' IUPAC_SYSTEMATIC bmst000076 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O bmst000076 1 Canonical C(C(C(C(C(C(=O)O)O)O)O)O)O bmst000076 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 3.4030 -0.2500 2.599 -1.376 0.360 1 bmst000076 1 C2 C ? ? ? ? 4.2690 0.2500 1.101 -1.479 0.094 2 bmst000076 1 C3 C ? ? ? ? 5.1350 -0.2500 0.472 -0.096 -0.239 3 bmst000076 1 C4 C ? ? ? ? 6.0010 0.2500 -1.041 -0.023 0.063 4 bmst000076 1 C5 C ? ? ? ? 6.8671 -0.2500 -1.509 1.438 0.126 5 bmst000076 1 C6 C ? ? ? ? 7.7331 0.2500 -3.013 1.553 0.348 6 bmst000076 1 O7 O ? ? ? ? 3.4030 -1.2500 3.423 -1.999 -0.280 7 bmst000076 1 O8 O ? ? ? ? 2.5369 0.2500 2.904 -0.563 1.382 8 bmst000076 1 O9 O ? ? ? ? 4.2690 1.2500 0.913 -2.358 -1.002 9 bmst000076 1 O10 O ? ? ? ? 5.1350 -1.2500 0.697 0.176 -1.619 10 bmst000076 1 O11 O ? ? ? ? 6.0010 1.2500 -1.786 -0.754 -0.898 11 bmst000076 1 O12 O ? ? ? ? 6.8671 -1.2500 -0.818 2.060 1.203 12 bmst000076 1 O13 O ? ? ? ? 8.5991 -0.2500 -3.272 2.951 0.521 13 bmst000076 1 H14 H ? ? ? ? 4.8059 0.5600 0.631 -1.883 1.002 14 bmst000076 1 H15 H ? ? ? ? 5.6719 -0.5600 0.970 0.677 0.351 15 bmst000076 1 H16 H ? ? ? ? 6.5380 0.5600 -1.242 -0.482 1.039 16 bmst000076 1 H17 H ? ? ? ? 6.3301 -0.5600 -1.260 1.933 -0.828 17 bmst000076 1 H18 H ? ? ? ? 8.1316 0.7249 -3.293 0.988 1.251 18 bmst000076 1 H19 H ? ? ? ? 7.3346 0.7249 -3.560 1.140 -0.508 19 bmst000076 1 H20 H ? ? ? ? 2.0000 -0.0600 3.875 -0.568 1.475 20 bmst000076 1 H21 H ? ? ? ? 3.7321 1.5600 1.794 -2.743 -1.185 21 bmst000076 1 H22 H ? ? ? ? 4.5981 -1.5600 0.802 -0.710 -2.023 22 bmst000076 1 H23 H ? ? ? ? 6.5380 1.5600 -1.403 -0.503 -1.757 23 bmst000076 1 H24 H ? ? ? ? 7.4040 -1.5600 -1.291 2.897 1.357 24 bmst000076 1 H25 H ? ? ? ? 9.1360 0.0600 -4.178 3.056 0.847 25 bmst000076 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 ? bmst000076 1 C2 C2 ? bmst000076 1 C3 C3 ? bmst000076 1 C4 C4 ? bmst000076 1 C5 C5 ? bmst000076 1 C6 C6 ? bmst000076 1 O7 O7 ? bmst000076 1 O8 O8 ? bmst000076 1 O9 O9 ? bmst000076 1 O10 O10 ? bmst000076 1 O11 O11 ? bmst000076 1 O12 O12 ? bmst000076 1 O13 O13 ? bmst000076 1 H14 H14 ? bmst000076 1 H15 H15 ? bmst000076 1 H16 H16 ? bmst000076 1 H17 H17 ? bmst000076 1 H18 H18 ? bmst000076 1 H19 H19 ? bmst000076 1 H20 H20 ? bmst000076 1 H21 H21 ? bmst000076 1 H22 H22 ? bmst000076 1 H23 H23 ? bmst000076 1 H24 H24 ? bmst000076 1 H25 H25 ? bmst000076 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C2 ? bmst000076 1 2 covalent DOUB C1 O7 ? bmst000076 1 3 covalent SING C1 O8 ? bmst000076 1 4 covalent SING C2 C3 ? bmst000076 1 5 covalent SING C2 O9 ? bmst000076 1 6 covalent SING C2 H14 ? bmst000076 1 7 covalent SING C3 C4 ? bmst000076 1 8 covalent SING C3 O10 ? bmst000076 1 9 covalent SING C3 H15 ? bmst000076 1 10 covalent SING C4 C5 ? bmst000076 1 11 covalent SING C4 O11 ? bmst000076 1 12 covalent SING C4 H16 ? bmst000076 1 13 covalent SING C5 C6 ? bmst000076 1 14 covalent SING C5 O12 ? bmst000076 1 15 covalent SING C5 H17 ? bmst000076 1 16 covalent SING C6 O13 ? bmst000076 1 17 covalent SING C6 H18 ? bmst000076 1 18 covalent SING C6 H19 ? bmst000076 1 19 covalent SING O8 H20 ? bmst000076 1 20 covalent SING O9 H21 ? bmst000076 1 21 covalent SING O10 H22 ? bmst000076 1 22 covalent SING O11 H23 ? bmst000076 1 23 covalent SING O12 H24 ? bmst000076 1 24 covalent SING O13 H25 ? bmst000076 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 153991 sid ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no PubChem 10690 cid ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no PubChem 3556 sid ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no KEGG C00257 'compound ID' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 10101-21-0 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 10361-31-6 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 13005-35-1 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 14906-97-9 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 22830-45-1 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 299-27-4 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 35087-77-5 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 35984-19-1 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 3632-91-5 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 526-95-4 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 527-07-1 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 60007-93-4 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 60816-70-8 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 6485-39-8 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'CAS Registry' 82139-35-3 'registry number' ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no CHEBI 4157 ? ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no EINECS 208-401-4 ? ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no 'Beilstein Handbook Reference' 4-03-00-01255 ? ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no HSDB 487 ? ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 no NSC 77381 ? ? 'gluconic acid' ? 'matching entry' ? bmst000076 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmst000076 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000076 _Software.ID 1 _Software.Name Gaussian _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Gaussian, Inc.' ? http://www.gaussian.com/home.htm bmst000076 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000076 1 'chemical shift calculation' bmst000076 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmst000076 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 na direct ? bmst000076 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000076 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000076 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000076 1 stop_ save_ save_chem_shifts_calc_type _Chem_shifts_calc_type.Sf_category chem_shifts_calc_type _Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type _Chem_shifts_calc_type.Entry_ID bmst000076 _Chem_shifts_calc_type.ID 1 _Chem_shifts_calc_type.Calculation_level 'Density Functional Theory' _Chem_shifts_calc_type.Quantum_mechanical_method GIAO _Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP _Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g** _Chem_shifts_calc_type.Chem_shift_nucleus ? _Chem_shifts_calc_type.Chem_shift_reference_ID 1 _Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shifts_calc_software.Software_ID _Chem_shifts_calc_software.Software_label _Chem_shifts_calc_software.Entry_ID _Chem_shifts_calc_software.Chem_shifts_calc_type_ID 1 $software_1 bmst000076 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# save_theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts _Theoretical_chem_shift_list.Entry_ID bmst000076 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type _Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1 _Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1 _Theoretical_chem_shift_list.Fermi_contact_spin_density_units ? _Theoretical_chem_shift_list.Chem_shift_1H_err ? _Theoretical_chem_shift_list.Chem_shift_2H_err ? _Theoretical_chem_shift_list.Chem_shift_13C_err ? _Theoretical_chem_shift_list.Chem_shift_15N_err ? _Theoretical_chem_shift_list.Chem_shift_19F_err ? _Theoretical_chem_shift_list.Chem_shift_31P_err ? _Theoretical_chem_shift_list.Details ? _Theoretical_chem_shift_list.Text_data_format ? _Theoretical_chem_shift_list.Text_data ? loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Entity_assembly_ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 1 1 1 1 C1 C ? 183.544 ? gluconic_acid ? ? bmst000076 1 2 1 1 1 1 C2 C ? 72.053 ? gluconic_acid ? ? bmst000076 1 3 1 1 1 1 C3 C ? 66.275 ? gluconic_acid ? ? bmst000076 1 4 1 1 1 1 C4 C ? 75.606 ? gluconic_acid ? ? bmst000076 1 5 1 1 1 1 C5 C ? 70.124 ? gluconic_acid ? ? bmst000076 1 6 1 1 1 1 C6 C ? 67.281 ? gluconic_acid ? ? bmst000076 1 7 1 1 1 1 H14 H ? 4.960 ? gluconic_acid ? ? bmst000076 1 8 1 1 1 1 H15 H ? 5.360 ? gluconic_acid ? ? bmst000076 1 9 1 1 1 1 H16 H ? 4.021 ? gluconic_acid ? ? bmst000076 1 10 1 1 1 1 H17 H ? 4.919 ? gluconic_acid ? ? bmst000076 1 11 1 1 1 1 H18 H ? 4.472 ? gluconic_acid ? ? bmst000076 1 12 1 1 1 1 H19 H ? 5.214 ? gluconic_acid ? ? bmst000076 1 13 1 1 1 1 H20 H ? 6.964 ? gluconic_acid ? ? bmst000076 1 14 1 1 1 1 H21 H ? 3.369 ? gluconic_acid ? ? bmst000076 1 15 1 1 1 1 H22 H ? 3.515 ? gluconic_acid ? ? bmst000076 1 16 1 1 1 1 H23 H ? 1.688 ? gluconic_acid ? ? bmst000076 1 17 1 1 1 1 H24 H ? 2.758 ? gluconic_acid ? ? bmst000076 1 18 1 1 1 1 H25 H ? 0.325 ? gluconic_acid ? ? bmst000076 1 stop_ save_ ##################################### # Conformer family coordinate set # ##################################### save_conformer_family_coord_set_1 _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1 _Conformer_family_coord_set.Entry_ID bmst000076 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.Details ? loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID 1 $software_1 bmst000076 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 1 1 1 1 1 C1 1 1 C1 C 2.599 -1.376 0.360 bmst000076 1 1 2 1 1 1 1 C2 1 1 C2 C 1.101 -1.479 0.094 bmst000076 1 1 3 1 1 1 1 C3 1 1 C3 C 0.472 -0.096 -0.239 bmst000076 1 1 4 1 1 1 1 C4 1 1 C4 C -1.041 -0.023 0.063 bmst000076 1 1 5 1 1 1 1 C5 1 1 C5 C -1.509 1.438 0.126 bmst000076 1 1 6 1 1 1 1 C6 1 1 C6 C -3.013 1.553 0.348 bmst000076 1 1 7 1 1 1 1 O7 1 1 O7 O 3.423 -1.999 -0.280 bmst000076 1 1 8 1 1 1 1 O8 1 1 O8 O 2.904 -0.563 1.382 bmst000076 1 1 9 1 1 1 1 O9 1 1 O9 O 0.913 -2.358 -1.002 bmst000076 1 1 10 1 1 1 1 O10 1 1 O10 O 0.697 0.176 -1.619 bmst000076 1 1 11 1 1 1 1 O11 1 1 O11 O -1.786 -0.754 -0.898 bmst000076 1 1 12 1 1 1 1 O12 1 1 O12 O -0.818 2.060 1.203 bmst000076 1 1 13 1 1 1 1 O13 1 1 O13 O -3.272 2.951 0.521 bmst000076 1 1 14 1 1 1 1 H14 1 1 H14 H 0.631 -1.883 1.002 bmst000076 1 1 15 1 1 1 1 H15 1 1 H15 H 0.970 0.677 0.351 bmst000076 1 1 16 1 1 1 1 H16 1 1 H16 H -1.242 -0.482 1.039 bmst000076 1 1 17 1 1 1 1 H17 1 1 H17 H -1.260 1.933 -0.828 bmst000076 1 1 18 1 1 1 1 H18 1 1 H18 H -3.293 0.988 1.251 bmst000076 1 1 19 1 1 1 1 H19 1 1 H19 H -3.560 1.140 -0.508 bmst000076 1 1 20 1 1 1 1 H20 1 1 H20 H 3.875 -0.568 1.475 bmst000076 1 1 21 1 1 1 1 H21 1 1 H21 H 1.794 -2.743 -1.185 bmst000076 1 1 22 1 1 1 1 H22 1 1 H22 H 0.802 -0.710 -2.023 bmst000076 1 1 23 1 1 1 1 H23 1 1 H23 H -1.403 -0.503 -1.757 bmst000076 1 1 24 1 1 1 1 H24 1 1 H24 H -1.291 2.897 1.357 bmst000076 1 1 25 1 1 1 1 H25 1 1 H25 H -4.178 3.056 0.847 bmst000076 1 stop_ save_