data_bmse000806 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000806 _Entry.Title L_glutathione_oxidized _Entry.Version_type update _Entry.Submission_date 2011-07-27 _Entry.Accession_date 2011-07-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name L_glutathione_oxidized loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dan Bearden D. ? ? bmse000806 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 ? "National Institute of Standards and Technology, Hollings Marine Laboratory" NIST bmse000806 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-08-16 2011-07-27 original BMRB "Original spectra from Birmingham" bmse000806 2 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000806 3 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000806 4 2012-01-06 2012-01-06 update BMRB "added spectrometer model and probe info" bmse000806 5 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596846 to database loop" bmse000806 6 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000806 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000806 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _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. ? bmse000806 1 2 T. Barrett T. ? ? bmse000806 1 3 D. Benson D. A. ? bmse000806 1 4 S. Bryant S. H. ? bmse000806 1 5 K. Canese K. ? ? bmse000806 1 6 V. Chetvenin V. ? ? bmse000806 1 7 D. Church D. M. ? bmse000806 1 8 M. DiCuccio M. ? ? bmse000806 1 9 R. Edgar R. ? ? bmse000806 1 10 S. Federhen S. ? ? bmse000806 1 11 L. Geer L. Y. ? bmse000806 1 12 W. Helmberg W. ? ? bmse000806 1 13 Y. Kapustin Y. ? ? bmse000806 1 14 D. Kenton D. L. ? bmse000806 1 15 O. Khovayko O. ? ? bmse000806 1 16 D. Lipman D. J. ? bmse000806 1 17 T. Madden T. L. ? bmse000806 1 18 D. Maglott D. R. ? bmse000806 1 19 J. Ostell J. ? ? bmse000806 1 20 K. Pruitt K. D. ? bmse000806 1 21 G. Schuler G. D. ? bmse000806 1 22 L. Schriml L. M. ? bmse000806 1 23 E. Sequeira E. ? ? bmse000806 1 24 S. Sherry S. T. ? bmse000806 1 25 K. Sirotkin K. ? ? bmse000806 1 26 A. Souvorov A. ? ? bmse000806 1 27 G. Starchenko G. ? ? bmse000806 1 28 T. Suzek T. O. ? bmse000806 1 29 R. Tatusov R. ? ? bmse000806 1 30 T. Tatusova T. A. ? bmse000806 1 31 L. Bagner L. ? ? bmse000806 1 32 E. Yaschenko E. ? ? bmse000806 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000806 _Assembly.ID 1 _Assembly.Name 'L(-)-Glutathione, oxidized' _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 L_glutathione_oxidized 1 $L_glutathione_oxidized yes native no no . . . bmse000806 1 stop_ save_ save_L_glutathione_oxidized _Entity.Sf_category entity _Entity.Sf_framecode L_glutathione_oxidized _Entity.Entry_ID bmse000806 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'L(-)-Glutathione, oxidized' _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 bmse000806 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000806 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $L_glutathione_oxidized . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000806 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000806 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $L_glutathione_oxidized . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000806 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000806 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L(-)-Glutathione, oxidized' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 ; _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 'C20 H32 N6 O12 S2' _Chem_comp.Formula_weight 612.6310800000 _Chem_comp.Formula_mono_iso_wt_nat 612.151961904 _Chem_comp.Formula_mono_iso_wt_13C 632.21905866 _Chem_comp.Formula_mono_iso_wt_15N 618.134171263 _Chem_comp.Formula_mono_iso_wt_13C_15N 638.2012680188 _Chem_comp.Image_file_name standards/L_glutathione_oxidized/lit/3427.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L_glutathione_oxidized/lit/3427.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 "L-Oxidized glutathione" synonym bmse000806 1 Bi(glutathion-S-yl) synonym bmse000806 1 "Oxidized glutathione" synonym bmse000806 1 "S,S'-Ethylenebis(glutathione)" synonym bmse000806 1 "Oxiglutationa [INN-Spanish]" synonym bmse000806 1 N-(N-gamma-Glutamyl-cysteinyl)glycine-(2,2)-disulfide synonym bmse000806 1 GSSG synonym bmse000806 1 "Glutathione disulfide" synonym bmse000806 1 "Glutathione disulphide" synonym bmse000806 1 Glutathione-ssg synonym bmse000806 1 "Glutathone disulfide" synonym bmse000806 1 "Oxiglutatione [INN]" synonym bmse000806 1 "Oxiglutationum [INN-Latin]" synonym bmse000806 1 "Bis(gamma-glutamyl-L-cysteinylglycine) disulfide" synonym bmse000806 1 "N,N'-(Dithiobis((R)-1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamine" synonym bmse000806 1 Oxigluthione synonym bmse000806 1 "Glutamine, N,N'-(dithiobis(1-((carboxymethyl)carbamoyl)ethylene))di-, L-" synonym bmse000806 1 "Glutathione, oxidized" synonym bmse000806 1 "Glycine, L-gamma-glutamyl-L-cysteinyl-, (2,2')-disulfide" synonym bmse000806 1 Oxiglutatione synonym bmse000806 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 ; (2S)-2-amino-4-[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-2-(carboxymethylcarbamoyl)ethyl]disulfanyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl]butanoic acid ; IUPAC bmse000806 1 ; (2S)-2-amino-4-[[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxo-butyl]amino]-2-[(carboxymethylamino)-oxo-methyl]ethyl]disulfanyl-1-[(carboxymethylamino)-oxo-methyl]ethyl]amino]-oxo-methyl]butanoic acid ; IUPAC_CAS bmse000806 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N bmse000806 1 canonical C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N bmse000806 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.Entry_ID _Chem_comp_atom.Comp_ID N1 N ? ? ? ? 4.2690 5.4050 bmse000806 1 C2 C ? ? ? ? 4.2690 4.4050 bmse000806 1 C3 C ? ? ? ? 3.4030 3.9050 bmse000806 1 O4 O ? ? ? ? 3.4030 2.9050 bmse000806 1 O5 O ? ? ? ? 2.5369 4.4050 bmse000806 1 C6 C ? ? ? ? 5.1350 3.9050 bmse000806 1 C7 C ? ? ? ? 6.0010 4.4050 bmse000806 1 C8 C ? ? ? ? 6.8671 3.9050 bmse000806 1 O9 O ? ? ? ? 6.8671 2.9050 bmse000806 1 N10 N ? ? ? ? 7.7331 4.4050 bmse000806 1 C11 C ? ? ? ? 8.5991 3.9050 bmse000806 1 C12 C ? ? ? ? 9.4651 4.4050 bmse000806 1 O13 O ? ? ? ? 9.4651 5.4050 bmse000806 1 C14 C ? ? ? ? 8.5991 2.9050 bmse000806 1 S15 S ? ? ? ? 7.7331 2.4050 bmse000806 1 N16 N ? ? ? ? 10.3312 3.9050 bmse000806 1 C17 C ? ? ? ? 11.1972 4.4050 bmse000806 1 C18 C ? ? ? ? 12.0632 3.9050 bmse000806 1 O19 O ? ? ? ? 12.0632 2.9050 bmse000806 1 O20 O ? ? ? ? 12.9292 4.4050 bmse000806 1 N21 N ? ? ? ? 5.1350 -0.0950 bmse000806 1 C22 C ? ? ? ? 4.2690 -0.5950 bmse000806 1 C23 C ? ? ? ? 3.4030 -0.0950 bmse000806 1 O24 O ? ? ? ? 3.4030 0.9050 bmse000806 1 O25 O ? ? ? ? 2.5369 -0.5950 bmse000806 1 C26 C ? ? ? ? 6.0010 -0.5950 bmse000806 1 O27 O ? ? ? ? 6.0010 -1.5950 bmse000806 1 C28 C ? ? ? ? 6.8671 -0.0950 bmse000806 1 N29 N ? ? ? ? 7.7331 -0.5950 bmse000806 1 C30 C ? ? ? ? 6.8671 0.9050 bmse000806 1 S31 S ? ? ? ? 7.7331 1.4050 bmse000806 1 C32 C ? ? ? ? 9.4651 -3.5950 bmse000806 1 C33 C ? ? ? ? 9.4651 -4.5950 bmse000806 1 O34 O ? ? ? ? 8.5991 -5.0950 bmse000806 1 O35 O ? ? ? ? 10.3312 -5.0950 bmse000806 1 N36 N ? ? ? ? 10.3312 -3.0950 bmse000806 1 C37 C ? ? ? ? 8.5991 -3.0950 bmse000806 1 C38 C ? ? ? ? 8.5991 -2.0950 bmse000806 1 C39 C ? ? ? ? 7.7331 -1.5950 bmse000806 1 O40 O ? ? ? ? 6.8671 -2.0950 bmse000806 1 H41 H ? ? ? ? 3.7321 5.7150 bmse000806 1 H42 H ? ? ? ? 4.8059 5.7150 bmse000806 1 H43 H ? ? ? ? 4.8059 4.7150 bmse000806 1 H44 H ? ? ? ? 2.0000 4.0950 bmse000806 1 H45 H ? ? ? ? 4.7365 3.4301 bmse000806 1 H46 H ? ? ? ? 5.5335 3.4301 bmse000806 1 H47 H ? ? ? ? 6.3996 4.8799 bmse000806 1 H48 H ? ? ? ? 5.6025 4.8799 bmse000806 1 H49 H ? ? ? ? 7.7331 5.0250 bmse000806 1 H50 H ? ? ? ? 8.0622 3.5950 bmse000806 1 H51 H ? ? ? ? 8.8112 2.3224 bmse000806 1 H52 H ? ? ? ? 9.2097 3.0127 bmse000806 1 H53 H ? ? ? ? 10.3312 3.2850 bmse000806 1 H54 H ? ? ? ? 11.5957 4.8799 bmse000806 1 H55 H ? ? ? ? 10.7987 4.8799 bmse000806 1 H56 H ? ? ? ? 13.4662 4.0950 bmse000806 1 H57 H ? ? ? ? 5.1350 0.5250 bmse000806 1 H58 H ? ? ? ? 3.8705 -1.0699 bmse000806 1 H59 H ? ? ? ? 4.6675 -1.0699 bmse000806 1 H60 H ? ? ? ? 2.0000 -0.2850 bmse000806 1 H61 H ? ? ? ? 7.4040 0.2150 bmse000806 1 H62 H ? ? ? ? 8.2700 -0.2850 bmse000806 1 H63 H ? ? ? ? 6.6550 1.4876 bmse000806 1 H64 H ? ? ? ? 6.2565 0.7973 bmse000806 1 H65 H ? ? ? ? 10.0021 -3.9050 bmse000806 1 H66 H ? ? ? ? 10.3312 -5.7150 bmse000806 1 H67 H ? ? ? ? 10.8681 -3.4050 bmse000806 1 H68 H ? ? ? ? 10.3312 -2.4750 bmse000806 1 H69 H ? ? ? ? 7.9885 -2.9873 bmse000806 1 H70 H ? ? ? ? 8.3871 -3.6776 bmse000806 1 H71 H ? ? ? ? 9.2097 -2.2027 bmse000806 1 H72 H ? ? ? ? 8.8112 -1.5124 bmse000806 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N1 N1 BMRB bmse000806 1 C2 C2 BMRB bmse000806 1 C3 C3 BMRB bmse000806 1 O4 O4 BMRB bmse000806 1 O5 O5 BMRB bmse000806 1 C6 C6 BMRB bmse000806 1 C7 C7 BMRB bmse000806 1 C8 C8 BMRB bmse000806 1 O9 O9 BMRB bmse000806 1 N10 N10 BMRB bmse000806 1 C11 C11 BMRB bmse000806 1 C12 C12 BMRB bmse000806 1 O13 O13 BMRB bmse000806 1 C14 C14 BMRB bmse000806 1 S15 S15 BMRB bmse000806 1 N16 N16 BMRB bmse000806 1 C17 C17 BMRB bmse000806 1 C18 C18 BMRB bmse000806 1 O19 O19 BMRB bmse000806 1 O20 O20 BMRB bmse000806 1 N21 N21 BMRB bmse000806 1 C22 C22 BMRB bmse000806 1 C23 C23 BMRB bmse000806 1 O24 O24 BMRB bmse000806 1 O25 O25 BMRB bmse000806 1 C26 C26 BMRB bmse000806 1 O27 O27 BMRB bmse000806 1 C28 C28 BMRB bmse000806 1 N29 N29 BMRB bmse000806 1 C30 C30 BMRB bmse000806 1 S31 S31 BMRB bmse000806 1 C32 C32 BMRB bmse000806 1 C33 C33 BMRB bmse000806 1 O34 O34 BMRB bmse000806 1 O35 O35 BMRB bmse000806 1 N36 N36 BMRB bmse000806 1 C37 C37 BMRB bmse000806 1 C38 C38 BMRB bmse000806 1 C39 C39 BMRB bmse000806 1 O40 O40 BMRB bmse000806 1 H41 H41 BMRB bmse000806 1 H42 H42 BMRB bmse000806 1 H43 H43 BMRB bmse000806 1 H44 H44 BMRB bmse000806 1 H45 H45 BMRB bmse000806 1 H46 H46 BMRB bmse000806 1 H47 H47 BMRB bmse000806 1 H48 H48 BMRB bmse000806 1 H49 H49 BMRB bmse000806 1 H50 H50 BMRB bmse000806 1 H51 H51 BMRB bmse000806 1 H52 H52 BMRB bmse000806 1 H53 H53 BMRB bmse000806 1 H54 H54 BMRB bmse000806 1 H55 H55 BMRB bmse000806 1 H56 H56 BMRB bmse000806 1 H57 H57 BMRB bmse000806 1 H58 H58 BMRB bmse000806 1 H59 H59 BMRB bmse000806 1 H60 H60 BMRB bmse000806 1 H61 H61 BMRB bmse000806 1 H62 H62 BMRB bmse000806 1 H63 H63 BMRB bmse000806 1 H64 H64 BMRB bmse000806 1 H65 H65 BMRB bmse000806 1 H66 H66 BMRB bmse000806 1 H67 H67 BMRB bmse000806 1 H68 H68 BMRB bmse000806 1 H69 H69 BMRB bmse000806 1 H70 H70 BMRB bmse000806 1 H71 H71 BMRB bmse000806 1 H72 H72 BMRB bmse000806 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 C2 N1 ? bmse000806 1 2 covalent SING N1 H41 ? bmse000806 1 3 covalent SING N1 H42 ? bmse000806 1 4 covalent SING C2 C3 ? bmse000806 1 5 covalent SING C2 C6 ? bmse000806 1 6 covalent SING C2 H43 ? bmse000806 1 7 covalent DOUB C3 O4 ? bmse000806 1 8 covalent SING C3 O5 ? bmse000806 1 9 covalent SING O5 H44 ? bmse000806 1 10 covalent SING C6 C7 ? bmse000806 1 11 covalent SING C6 H45 ? bmse000806 1 12 covalent SING C6 H46 ? bmse000806 1 13 covalent SING C7 C8 ? bmse000806 1 14 covalent SING C7 H47 ? bmse000806 1 15 covalent SING C7 H48 ? bmse000806 1 16 covalent DOUB C8 O9 ? bmse000806 1 17 covalent SING C8 N10 ? bmse000806 1 18 covalent SING C11 N10 ? bmse000806 1 19 covalent SING N10 H49 ? bmse000806 1 20 covalent SING C11 C12 ? bmse000806 1 21 covalent SING C11 C14 ? bmse000806 1 22 covalent SING C11 H50 ? bmse000806 1 23 covalent DOUB C12 O13 ? bmse000806 1 24 covalent SING C12 N16 ? bmse000806 1 25 covalent SING C14 S15 ? bmse000806 1 26 covalent SING C14 H51 ? bmse000806 1 27 covalent SING C14 H52 ? bmse000806 1 28 covalent SING S15 S31 ? bmse000806 1 29 covalent SING N16 C17 ? bmse000806 1 30 covalent SING N16 H53 ? bmse000806 1 31 covalent SING C17 C18 ? bmse000806 1 32 covalent SING C17 H54 ? bmse000806 1 33 covalent SING C17 H55 ? bmse000806 1 34 covalent DOUB C18 O19 ? bmse000806 1 35 covalent SING C18 O20 ? bmse000806 1 36 covalent SING O20 H56 ? bmse000806 1 37 covalent SING N21 C22 ? bmse000806 1 38 covalent SING N21 C26 ? bmse000806 1 39 covalent SING N21 H57 ? bmse000806 1 40 covalent SING C22 C23 ? bmse000806 1 41 covalent SING C22 H58 ? bmse000806 1 42 covalent SING C22 H59 ? bmse000806 1 43 covalent DOUB C23 O24 ? bmse000806 1 44 covalent SING C23 O25 ? bmse000806 1 45 covalent SING O25 H60 ? bmse000806 1 46 covalent DOUB C26 O27 ? bmse000806 1 47 covalent SING C26 C28 ? bmse000806 1 48 covalent SING C28 N29 ? bmse000806 1 49 covalent SING C28 C30 ? bmse000806 1 50 covalent SING C28 H61 ? bmse000806 1 51 covalent SING N29 C39 ? bmse000806 1 52 covalent SING N29 H62 ? bmse000806 1 53 covalent SING C30 S31 ? bmse000806 1 54 covalent SING C30 H63 ? bmse000806 1 55 covalent SING C30 H64 ? bmse000806 1 56 covalent SING C32 C33 ? bmse000806 1 57 covalent SING C32 N36 ? bmse000806 1 58 covalent SING C32 C37 ? bmse000806 1 59 covalent SING C32 H65 ? bmse000806 1 60 covalent DOUB C33 O34 ? bmse000806 1 61 covalent SING C33 O35 ? bmse000806 1 62 covalent SING O35 H66 ? bmse000806 1 63 covalent SING N36 H67 ? bmse000806 1 64 covalent SING N36 H68 ? bmse000806 1 65 covalent SING C37 C38 ? bmse000806 1 66 covalent SING C37 H69 ? bmse000806 1 67 covalent SING C37 H70 ? bmse000806 1 68 covalent SING C38 C39 ? bmse000806 1 69 covalent SING C38 H71 ? bmse000806 1 70 covalent SING C38 H72 ? bmse000806 1 71 covalent DOUB C39 O40 ? bmse000806 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 126596846 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no PubChem 207340 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no PubChem 65359 cid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no PubChem 3427 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no KEGG C00127 "compound ID" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no "CAS Registry" 10421-65-5 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no "CAS Registry" 121-24-4 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no "CAS Registry" 27025-41-8 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no CHEBI 17858 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no EINECS 248-170-7 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no CCRIS 780 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 no PDB GDS "Chemical Component" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000806 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000806 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000806 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "L(-)-Glutathione, oxidized" "natural abundance" 1 $L_glutathione_oxidized ? Solute 20 ? ? mM ? sigma "L(-)-Glutathione, oxidized" ? bmse000806 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000806 1 3 "sodium phosphate" ? ? ? ? Buffer 200 ? ? mM ? ? ? ? bmse000806 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000806 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000806 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000806 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000806 1 temperature 298 ? K bmse000806 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000806 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000806 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000806 1 Processing bmse000806 1 "Data analysis" bmse000806 1 "Peak picking" bmse000806 1 stop_ save_ save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000806 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000806 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Serial_number ? _NMR_spectrometer_probe.Diameter 5 _NMR_spectrometer_probe.Rotor_length ? _NMR_spectrometer_probe.Rotor_composition ? _NMR_spectrometer_probe.Internal_volume ? loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000806 1 stop_ save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000806 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "2D J-resolved 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000806 1 2 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000806 1 3 "1D 1H, NOESY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000806 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/L_glutathione_oxidized/nmr/bmse000806/1H_1H_JRES/ "Time-domain (raw spectral data)" ? bmse000806 1 1 standards/L_glutathione_oxidized/nmr/bmse000806/spectra_png/1H_1H_JRES/00.png "Spectral image" ? bmse000806 1 2 standards/L_glutathione_oxidized/nmr/bmse000806/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000806 1 2 standards/L_glutathione_oxidized/nmr/bmse000806/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000806 1 2 standards/L_glutathione_oxidized/nmr/bmse000806/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000806 1 3 standards/L_glutathione_oxidized/nmr/bmse000806/1H_NOESY/ "Time-domain (raw spectral data)" ? bmse000806 1 3 standards/L_glutathione_oxidized/nmr/bmse000806/spectra_png/1H_NOESY/00.png "Spectral image" ? bmse000806 1 3 standards/L_glutathione_oxidized/nmr/bmse000806/spectra_png/1H_NOESY/01.png "Spectral image" ? bmse000806 1 stop_ save_ 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 bmse000806 _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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000806 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000806 1 stop_ save_