data_bmst000074 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000074 _Entry.Title fumaric_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 fumaric_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. ? bmst000074 2 John Markley L. ? bmst000074 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 bmst000074 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000074 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000074 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' bmst000074 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000074 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000074 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000074 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000074 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000074 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 . . fumaric_acid_3422_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000074 2 . . fumaric_acid_3422.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000074 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000074 _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. ? bmst000074 1 2 T. Barrett T. ? ? bmst000074 1 3 D. Benson D. A. ? bmst000074 1 4 S. Bryant S. H. ? bmst000074 1 5 K. Canese K. ? ? bmst000074 1 6 V. Chetvenin V. ? ? bmst000074 1 7 D. Church D. M. ? bmst000074 1 8 M. DiCuccio M. ? ? bmst000074 1 9 R. Edgar R. ? ? bmst000074 1 10 S. Federhen S. ? ? bmst000074 1 11 L. Geer L. Y. ? bmst000074 1 12 W. Helmberg W. ? ? bmst000074 1 13 Y. Kapustin Y. ? ? bmst000074 1 14 D. Kenton D. L. ? bmst000074 1 15 O. Khovayko O. ? ? bmst000074 1 16 D. Lipman D. J. ? bmst000074 1 17 T. Madden T. L. ? bmst000074 1 18 D. Maglott D. R. ? bmst000074 1 19 J. Ostell J. ? ? bmst000074 1 20 K. Pruitt K. D. ? bmst000074 1 21 G. Schuler G. D. ? bmst000074 1 22 L. Schriml L. M. ? bmst000074 1 23 E. Sequeira E. ? ? bmst000074 1 24 S. Sherry S. T. ? bmst000074 1 25 K. Sirotkin K. ? ? bmst000074 1 26 A. Souvorov A. ? ? bmst000074 1 27 G. Starchenko G. ? ? bmst000074 1 28 T. Suzek T. O. ? bmst000074 1 29 R. Tatusov R. ? ? bmst000074 1 30 T. Tatusova T. A. ? bmst000074 1 31 L. Bagner L. ? ? bmst000074 1 32 E. Yaschenko E. ? ? bmst000074 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000074 _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 $fumaric_acid yes native no no ? ? ? bmst000074 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_fumaric_acid _Entity.Sf_category entity _Entity.Sf_framecode fumaric_acid _Entity.Entry_ID bmst000074 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'sodium fumarate' _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 bmst000074 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 bmst000074 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'sodium fumarate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/f/h5,7H _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 'C4 H4 O4' _Chem_comp.Formula_weight 116.0721600000 _Chem_comp.Formula_mono_iso_wt_nat 116.010958617 _Chem_comp.Formula_mono_iso_wt_13C 120.024377968 _Chem_comp.Formula_mono_iso_wt_15N 116.010958617 _Chem_comp.Formula_mono_iso_wt_13C_15N 120.024377968 _Chem_comp.Image_file_name bmst000074.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000074.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 'Fumaric acid' synonym bmst000074 1 Fumarate synonym bmst000074 1 'trans-Butenedioic acid' synonym bmst000074 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 'but-2-enedioic acid' IUPAC bmst000074 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C(=C\C(=O)O)/C(=O)O bmst000074 1 Canonical C(=CC(=O)O)C(=O)O bmst000074 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 ? ? ? ? 6.0010 -0.2500 1.831 -0.642 0.000 1 bmst000074 1 C2 C ? ? ? ? 3.4030 0.2500 -1.831 0.642 0.000 2 bmst000074 1 C3 C ? ? ? ? 4.2690 -0.2500 -0.348 0.572 0.000 3 bmst000074 1 C4 C ? ? ? ? 5.1350 0.2500 0.348 -0.572 0.000 4 bmst000074 1 O5 O ? ? ? ? 6.0010 -1.2500 2.452 -1.684 0.000 5 bmst000074 1 O6 O ? ? ? ? 3.4030 1.2500 -2.452 1.684 0.000 6 bmst000074 1 O7 O ? ? ? ? 6.8671 0.2500 2.429 0.574 0.000 7 bmst000074 1 O8 O ? ? ? ? 2.5369 -0.2500 -2.429 -0.574 0.000 8 bmst000074 1 H9 H ? ? ? ? 4.2690 -0.8700 0.144 1.538 0.000 9 bmst000074 1 H10 H ? ? ? ? 5.1350 0.8700 -0.144 -1.538 0.000 10 bmst000074 1 H11 H ? ? ? ? 7.4040 -0.0600 3.390 0.403 0.000 11 bmst000074 1 H12 H ? ? ? ? 2.0000 0.0600 -3.390 -0.403 0.000 12 bmst000074 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 ? bmst000074 1 C2 C2 ? bmst000074 1 C3 C3 ? bmst000074 1 C4 C4 ? bmst000074 1 O5 O5 ? bmst000074 1 O6 O6 ? bmst000074 1 O7 O7 ? bmst000074 1 O8 O8 ? bmst000074 1 H9 H9 ? bmst000074 1 H10 H10 ? bmst000074 1 H11 H11 ? bmst000074 1 H12 H12 ? bmst000074 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 C4 ? bmst000074 1 2 covalent DOUB C1 O5 ? bmst000074 1 3 covalent SING C1 O7 ? bmst000074 1 4 covalent SING C2 C3 ? bmst000074 1 5 covalent DOUB C2 O6 ? bmst000074 1 6 covalent SING C2 O8 ? bmst000074 1 7 covalent DOUB C3 C4 ? bmst000074 1 8 covalent SING C3 H9 ? bmst000074 1 9 covalent SING C4 H10 ? bmst000074 1 10 covalent SING O7 H11 ? bmst000074 1 11 covalent SING O8 H12 ? bmst000074 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 3422 sid ? 'sodium fumarate' ? 'matching entry' ? bmst000074 1 no PubChem 741990 sid ? 'sodium fumarate' ? 'matching entry' ? bmst000074 1 no PubChem 8145404 sid ? 'sodium fumarate' ? 'matching entry' ? bmst000074 1 no PubChem 444972 cid ? 'sodium fumarate' ? 'matching entry' ? bmst000074 1 no PubChem 164547 cid ? 'sodium fumarate' ? 'matching entry' ? bmst000074 1 no PubChem 5460307 cid ? 'sodium fumarate' ? 'matching entry' ? bmst000074 1 no KEGG C00122 'compound ID' ? 'sodium fumarate' ? 'matching entry' ? bmst000074 1 no 'CAS Registry' 110-17-8 'registry number' ? 'sodium fumarate' ? 'matching entry' ? bmst000074 1 no CHEBI 29806 ? ? 'sodium fumarate' ? 'matching entry' ? bmst000074 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 bmst000074 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000074 _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 bmst000074 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000074 1 'chemical shift calculation' bmst000074 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 bmst000074 _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 ? bmst000074 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000074 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000074 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000074 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 bmst000074 _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 bmst000074 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 bmst000074 _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 ? 169.613 ? fumaric_acid ? ? bmst000074 1 2 1 1 1 1 C2 C ? 169.613 ? fumaric_acid ? ? bmst000074 1 3 1 1 1 1 C3 C ? 137.945 ? fumaric_acid ? ? bmst000074 1 4 1 1 1 1 C4 C ? 137.945 ? fumaric_acid ? ? bmst000074 1 5 1 1 1 1 H9 H ? 8.237 ? fumaric_acid ? ? bmst000074 1 6 1 1 1 1 H10 H ? 8.237 ? fumaric_acid ? ? bmst000074 1 7 1 1 1 1 H11 H ? 6.747 ? fumaric_acid ? ? bmst000074 1 8 1 1 1 1 H12 H ? 6.747 ? fumaric_acid ? ? bmst000074 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 bmst000074 _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 bmst000074 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 1.831 -0.642 0.000 bmst000074 1 1 2 1 1 1 1 C2 1 1 C2 C -1.831 0.642 0.000 bmst000074 1 1 3 1 1 1 1 C3 1 1 C3 C -0.348 0.572 0.000 bmst000074 1 1 4 1 1 1 1 C4 1 1 C4 C 0.348 -0.572 0.000 bmst000074 1 1 5 1 1 1 1 O5 1 1 O5 O 2.452 -1.684 0.000 bmst000074 1 1 6 1 1 1 1 O6 1 1 O6 O -2.452 1.684 0.000 bmst000074 1 1 7 1 1 1 1 O7 1 1 O7 O 2.429 0.574 0.000 bmst000074 1 1 8 1 1 1 1 O8 1 1 O8 O -2.429 -0.574 0.000 bmst000074 1 1 9 1 1 1 1 H9 1 1 H9 H 0.144 1.538 0.000 bmst000074 1 1 10 1 1 1 1 H10 1 1 H10 H -0.144 -1.538 0.000 bmst000074 1 1 11 1 1 1 1 H11 1 1 H11 H 3.390 0.403 0.000 bmst000074 1 1 12 1 1 1 1 H12 1 1 H12 H -3.390 -0.403 0.000 bmst000074 1 stop_ save_