data_bmse000260 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000260 _Entry.Title Nicotinamide_D_ribonucleotide _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Nicotinamide_D_ribonucleotide 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 Qiu Cui ? ? bmse000260 2 Ian Lewis ? ? bmse000260 3 Mark Anderson E. ? bmse000260 4 John Markley L. ? bmse000260 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000260 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-13 2006-04-13 original BMRB "Original spectra from MMC" bmse000260 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000260 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000260 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000260 5 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000260 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000260 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000260 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000260 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000260 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000260 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000260 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000260 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000260 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000260 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000260 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000260 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000260 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000260 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165066 to database loop" bmse000260 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000260 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000260 _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. ? bmse000260 1 2 T. Barrett T. ? ? bmse000260 1 3 D. Benson D. A. ? bmse000260 1 4 S. Bryant S. H. ? bmse000260 1 5 K. Canese K. ? ? bmse000260 1 6 V. Chetvenin V. ? ? bmse000260 1 7 D. Church D. M. ? bmse000260 1 8 M. DiCuccio M. ? ? bmse000260 1 9 R. Edgar R. ? ? bmse000260 1 10 S. Federhen S. ? ? bmse000260 1 11 L. Geer L. Y. ? bmse000260 1 12 W. Helmberg W. ? ? bmse000260 1 13 Y. Kapustin Y. ? ? bmse000260 1 14 D. Kenton D. L. ? bmse000260 1 15 O. Khovayko O. ? ? bmse000260 1 16 D. Lipman D. J. ? bmse000260 1 17 T. Madden T. L. ? bmse000260 1 18 D. Maglott D. R. ? bmse000260 1 19 J. Ostell J. ? ? bmse000260 1 20 K. Pruitt K. D. ? bmse000260 1 21 G. Schuler G. D. ? bmse000260 1 22 L. Schriml L. M. ? bmse000260 1 23 E. Sequeira E. ? ? bmse000260 1 24 S. Sherry S. T. ? bmse000260 1 25 K. Sirotkin K. ? ? bmse000260 1 26 A. Souvorov A. ? ? bmse000260 1 27 G. Starchenko G. ? ? bmse000260 1 28 T. Suzek T. O. ? bmse000260 1 29 R. Tatusov R. ? ? bmse000260 1 30 T. Tatusova T. A. ? bmse000260 1 31 L. Bagner L. ? ? bmse000260 1 32 E. Yaschenko E. ? ? bmse000260 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000260 _Assembly.ID 1 _Assembly.Name 'Nicotinamide D-ribonucleotide' _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 Nicotinamide_D_ribonucleotide 1 $Nicotinamide_D_ribonucleotide yes native no no . . . bmse000260 1 stop_ save_ save_Nicotinamide_D_ribonucleotide _Entity.Sf_category entity _Entity.Sf_framecode Nicotinamide_D_ribonucleotide _Entity.Entry_ID bmse000260 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Nicotinamide D-ribonucleotide' _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 bmse000260 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 bmse000260 _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 $Nicotinamide_D_ribonucleotide . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000260 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 bmse000260 _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 $Nicotinamide_D_ribonucleotide . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000260 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000260 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Nicotinamide D-ribonucleotide' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/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 yes _Chem_comp.Formula 'C11 H15 N2 O8 P' _Chem_comp.Formula_weight 334.2191610000 _Chem_comp.Formula_mono_iso_wt_nat 334.056601979 _Chem_comp.Formula_mono_iso_wt_13C 345.093505194 _Chem_comp.Formula_mono_iso_wt_15N 336.050671765 _Chem_comp.Formula_mono_iso_wt_13C_15N 347.0875749809 _Chem_comp.Image_file_name standards/Nicotinamide_D_ribonucleotide/lit/3741.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Nicotinamide_D_ribonucleotide/lit/3741.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 3-(Aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium synonym bmse000260 1 "NICOTINAMIDE MONONUCLEOTIDE" synonym bmse000260 1 "beta-Nicotinamide mononucleotide" synonym bmse000260 1 "beta-Nicotinamide ribonucleotide" synonym bmse000260 1 "Nicotinamide D-ribonucleotide" synonym bmse000260 1 "Nicotinamide mononucleotide" synonym bmse000260 1 "Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-, inner salt" synonym bmse000260 1 "Nicotinamide ribonucleotide" synonym bmse000260 1 "beta-Nicotinamide D-ribonucleotide" synonym bmse000260 1 NMN synonym bmse000260 1 "Nicotinamide nucleotide" synonym bmse000260 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 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide ; IUPAC bmse000260 1 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide ; IUPAC_TRADITIONAL bmse000260 1 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide ; IUPAC_OPENEYE bmse000260 1 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide ; IUPAC_CAS bmse000260 1 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide ; IUPAC_SYSTEMATIC bmse000260 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N bmse000260 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 P1 P ? ? ? ? 7.2682 -3.2767 bmse000260 1 O2 O ? ? ? ? 6.6804 -2.4676 bmse000260 1 O3 O ? ? ? ? 7.8560 -4.0857 bmse000260 1 O4 O ? ? ? ? 2.8380 -0.5031 bmse000260 1 O5 O ? ? ? ? 3.5103 -2.5722 bmse000260 1 O6 O ? ? ? ? 5.4071 -0.8121 bmse000260 1 O7 O ? ? ? ? 6.4592 -3.8645 bmse000260 1 O8 O ? ? ? ? 2.0000 2.2757 bmse000260 1 O9 O ? ? ? ? 8.0772 -2.6889 bmse000260 1 N10 N ? ? ? ? 2.8660 3.7757 bmse000260 1 N11 N ? ? ? ? 4.5981 0.7757 bmse000260 1 C12 C ? ? ? ? 5.6859 -2.5722 bmse000260 1 C13 C ? ? ? ? 4.5981 -0.2243 bmse000260 1 C14 C ? ? ? ? 5.0981 -1.7632 bmse000260 1 C15 C ? ? ? ? 3.7891 -0.8121 bmse000260 1 C16 C ? ? ? ? 4.0981 -1.7632 bmse000260 1 C17 C ? ? ? ? 2.8660 2.7757 bmse000260 1 C18 C ? ? ? ? 3.7321 2.2757 bmse000260 1 C19 C ? ? ? ? 3.7321 1.2757 bmse000260 1 C20 C ? ? ? ? 5.4641 1.2757 bmse000260 1 C21 C ? ? ? ? 4.5981 2.7757 bmse000260 1 C22 C ? ? ? ? 5.4641 2.2757 bmse000260 1 H23 H ? ? ? ? 8.4726 -4.0209 bmse000260 1 H24 H ? ? ? ? 2.3773 -0.9179 bmse000260 1 H25 H ? ? ? ? 3.7625 -3.1386 bmse000260 1 H26 H ? ? ? ? 2.3291 4.0857 bmse000260 1 H27 H ? ? ? ? 3.4030 4.0857 bmse000260 1 H28 H ? ? ? ? 5.1286 -2.8440 bmse000260 1 H29 H ? ? ? ? 5.8568 -3.1682 bmse000260 1 H30 H ? ? ? ? 5.1505 0.0572 bmse000260 1 H31 H ? ? ? ? 5.7104 -1.6662 bmse000260 1 H32 H ? ? ? ? 3.3507 -1.2505 bmse000260 1 H33 H ? ? ? ? 4.3796 -2.3156 bmse000260 1 H34 H ? ? ? ? 3.1951 0.9657 bmse000260 1 H35 H ? ? ? ? 6.0010 0.9657 bmse000260 1 H36 H ? ? ? ? 4.5981 3.3957 bmse000260 1 H37 H ? ? ? ? 6.0010 2.5857 bmse000260 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000260 1 O2 O2 BMRB bmse000260 1 O3 O3 BMRB bmse000260 1 O4 O4 BMRB bmse000260 1 O5 O5 BMRB bmse000260 1 O6 O6 BMRB bmse000260 1 O7 O7 BMRB bmse000260 1 O8 O8 BMRB bmse000260 1 O9 O9 BMRB bmse000260 1 N10 N10 BMRB bmse000260 1 N11 N11 BMRB bmse000260 1 C12 C12 BMRB bmse000260 1 C13 C13 BMRB bmse000260 1 C14 C14 BMRB bmse000260 1 C15 C15 BMRB bmse000260 1 C16 C16 BMRB bmse000260 1 C17 C17 BMRB bmse000260 1 C18 C18 BMRB bmse000260 1 C19 C19 BMRB bmse000260 1 C20 C20 BMRB bmse000260 1 C21 C21 BMRB bmse000260 1 C22 C22 BMRB bmse000260 1 H23 H23 BMRB bmse000260 1 H24 H24 BMRB bmse000260 1 H25 H25 BMRB bmse000260 1 H26 H26 BMRB bmse000260 1 H27 H27 BMRB bmse000260 1 H28 H28 BMRB bmse000260 1 H29 H29 BMRB bmse000260 1 H30 H30 BMRB bmse000260 1 H31 H31 BMRB bmse000260 1 H32 H32 BMRB bmse000260 1 H33 H33 BMRB bmse000260 1 H34 H34 BMRB bmse000260 1 H35 H35 BMRB bmse000260 1 H36 H36 BMRB bmse000260 1 H37 H37 BMRB bmse000260 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 P1 O2 ? bmse000260 1 2 covalent SING P1 O3 ? bmse000260 1 3 covalent DOUB P1 O7 ? bmse000260 1 4 covalent SING P1 O9 ? bmse000260 1 5 covalent SING O2 C12 ? bmse000260 1 6 covalent SING O3 H23 ? bmse000260 1 7 covalent SING C15 O4 ? bmse000260 1 8 covalent SING O4 H24 ? bmse000260 1 9 covalent SING C16 O5 ? bmse000260 1 10 covalent SING O5 H25 ? bmse000260 1 11 covalent SING O6 C13 ? bmse000260 1 12 covalent SING O6 C14 ? bmse000260 1 13 covalent DOUB O8 C17 ? bmse000260 1 14 covalent SING N10 C17 ? bmse000260 1 15 covalent SING N10 H26 ? bmse000260 1 16 covalent SING N10 H27 ? bmse000260 1 17 covalent SING C13 N11 ? bmse000260 1 18 covalent SING N11 C19 ? bmse000260 1 19 covalent DOUB N11 C20 ? bmse000260 1 20 covalent SING C14 C12 ? bmse000260 1 21 covalent SING C12 H28 ? bmse000260 1 22 covalent SING C12 H29 ? bmse000260 1 23 covalent SING C13 C15 ? bmse000260 1 24 covalent SING C13 H30 ? bmse000260 1 25 covalent SING C14 C16 ? bmse000260 1 26 covalent SING C14 H31 ? bmse000260 1 27 covalent SING C15 C16 ? bmse000260 1 28 covalent SING C15 H32 ? bmse000260 1 29 covalent SING C16 H33 ? bmse000260 1 30 covalent SING C17 C18 ? bmse000260 1 31 covalent DOUB C18 C19 ? bmse000260 1 32 covalent SING C18 C21 ? bmse000260 1 33 covalent SING C19 H34 ? bmse000260 1 34 covalent SING C20 C22 ? bmse000260 1 35 covalent SING C20 H35 ? bmse000260 1 36 covalent DOUB C21 C22 ? bmse000260 1 37 covalent SING C21 H36 ? bmse000260 1 38 covalent SING C22 H37 ? bmse000260 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 85165066 sid ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 1 no PubChem 157468 sid ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 1 no PubChem 3741 sid ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 1 no PubChem 14180 cid ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 1 no KEGG C00455 "compound ID" ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 1 no ChemIDplus 001094617 ? ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 1 no "CAS Registry" 1094-61-7 "registry number" ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 1 no EINECS 214-136-5 ? ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 1 no PDB NMN "Chemical Component" ? "Nicotinamide D-ribonucleotide" ? "matching entry" ? bmse000260 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 bmse000260 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000260 _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 "Nicotinamide D-ribonucleotide" "natural abundance" 1 $Nicotinamide_D_ribonucleotide ? Solute Saturated ? ? mM ? Sigma "beta Nicotinamide mononucleotide, reduced form" N3626 bmse000260 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000260 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000260 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000260 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000260 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 bmse000260 _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 bmse000260 1 temperature 298 ? K bmse000260 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000260 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000260 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000260 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000260 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000260 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000260 2 Processing bmse000260 2 "Data analysis" bmse000260 2 "Peak picking" bmse000260 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000260 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000260 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000260 3 "Peak picking" bmse000260 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000260 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000260 _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 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000260 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000260 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000260 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000260 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000260 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000260 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/Nicotinamide_D_ribonucleotide/nmr/bmse000260/1H/* "Time-domain (raw spectral data)" ? bmse000260 1 1 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/peak_lists/1H.list "Peak lists" ? bmse000260 1 1 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/spectra_png/1H.png "Spectral image" ? bmse000260 1 2 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000260 1 2 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000260 1 3 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/13C/* "Time-domain (raw spectral data)" ? bmse000260 1 3 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/peak_lists/13C.list "Peak lists" ? bmse000260 1 3 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/spectra_png/13C.png "Spectral image" ? bmse000260 1 4 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000260 1 4 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/peak_lists/DEPT_90.list "Peak lists" ? bmse000260 1 4 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/spectra_png/DEPT_90.png "Spectral image" ? bmse000260 1 5 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000260 1 5 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/peak_lists/DEPT_135.list "Peak lists" ? bmse000260 1 5 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/spectra_png/DEPT_135.png "Spectral image" ? bmse000260 1 6 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000260 1 6 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000260 1 6 standards/Nicotinamide_D_ribonucleotide/nmr/bmse000260/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000260 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 bmse000260 _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 ? ? ? bmse000260 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000260 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000260 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000260 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000260 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000260 1 2 ? ? bmse000260 1 3 ? ? bmse000260 1 4 ? ? bmse000260 1 5 ? ? bmse000260 1 6 ? ? bmse000260 1 7 ? ? bmse000260 1 8 ? ? bmse000260 1 9 ? ? bmse000260 1 10 ? ? bmse000260 1 11 ? ? bmse000260 1 12 ? ? bmse000260 1 13 ? ? bmse000260 1 14 ? ? bmse000260 1 15 ? ? bmse000260 1 16 ? ? bmse000260 1 17 ? ? bmse000260 1 18 ? ? bmse000260 1 19 ? ? bmse000260 1 20 ? ? bmse000260 1 21 ? ? bmse000260 1 22 ? ? bmse000260 1 23 ? ? bmse000260 1 24 ? ? bmse000260 1 25 ? ? bmse000260 1 26 ? ? bmse000260 1 27 ? ? bmse000260 1 28 ? ? bmse000260 1 29 ? ? bmse000260 1 30 ? ? bmse000260 1 31 ? ? bmse000260 1 32 ? ? bmse000260 1 33 ? ? bmse000260 1 34 ? ? bmse000260 1 35 ? ? bmse000260 1 36 ? ? bmse000260 1 37 ? ? bmse000260 1 38 ? ? bmse000260 1 39 ? ? bmse000260 1 40 ? ? bmse000260 1 41 ? ? bmse000260 1 42 ? ? bmse000260 1 43 ? ? bmse000260 1 44 ? ? bmse000260 1 45 ? ? bmse000260 1 46 ? ? bmse000260 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.27 ? Height bmse000260 1 2 0.71 ? Height bmse000260 1 3 0.76 ? Height bmse000260 1 4 0.59 ? Height bmse000260 1 5 0.66 ? Height bmse000260 1 6 0.50 ? Height bmse000260 1 7 0.66 ? Height bmse000260 1 8 0.90 ? Height bmse000260 1 9 0.77 ? Height bmse000260 1 10 10.32 ? Height bmse000260 1 11 4.13 ? Height bmse000260 1 12 4.42 ? Height bmse000260 1 13 1.08 ? Height bmse000260 1 14 1.10 ? Height bmse000260 1 15 0.75 ? Height bmse000260 1 16 0.69 ? Height bmse000260 1 17 2.33 ? Height bmse000260 1 18 4.44 ? Height bmse000260 1 19 3.55 ? Height bmse000260 1 20 4.44 ? Height bmse000260 1 21 2.56 ? Height bmse000260 1 22 0.69 ? Height bmse000260 1 23 7.35 ? Height bmse000260 1 24 7.97 ? Height bmse000260 1 25 0.74 ? Height bmse000260 1 26 1.13 ? Height bmse000260 1 27 0.75 ? Height bmse000260 1 28 1.06 ? Height bmse000260 1 29 0.99 ? Height bmse000260 1 30 0.66 ? Height bmse000260 1 31 0.55 ? Height bmse000260 1 32 4.05 ? Height bmse000260 1 33 5.98 ? Height bmse000260 1 34 4.76 ? Height bmse000260 1 35 5.92 ? Height bmse000260 1 36 6.12 ? Height bmse000260 1 37 4.92 ? Height bmse000260 1 38 4.82 ? Height bmse000260 1 39 0.70 ? Height bmse000260 1 40 6.04 ? Height bmse000260 1 41 0.71 ? Height bmse000260 1 42 1.91 ? Height bmse000260 1 43 4.93 ? Height bmse000260 1 44 8.78 ? Height bmse000260 1 45 9.03 ? Height bmse000260 1 46 12.50 ? Height bmse000260 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.5887 ? ? ? ? bmse000260 1 2 1 9.3442 ? ? ? ? bmse000260 1 3 1 9.3286 ? ? ? ? bmse000260 1 4 1 8.9995 ? ? ? ? bmse000260 1 5 1 8.9793 ? ? ? ? bmse000260 1 6 1 8.3224 ? ? ? ? bmse000260 1 7 1 8.3058 ? ? ? ? bmse000260 1 8 1 7.3388 ? ? ? ? bmse000260 1 9 1 7.2340 ? ? ? ? bmse000260 1 10 1 7.1548 ? ? ? ? bmse000260 1 11 1 6.2398 ? ? ? ? bmse000260 1 12 1 6.2194 ? ? ? ? bmse000260 1 13 1 6.1928 ? ? ? ? bmse000260 1 14 1 6.1781 ? ? ? ? bmse000260 1 15 1 5.2129 ? ? ? ? bmse000260 1 16 1 5.2010 ? ? ? ? bmse000260 1 17 1 5.0400 ? ? ? ? bmse000260 1 18 1 5.0316 ? ? ? ? bmse000260 1 19 1 5.0216 ? ? ? ? bmse000260 1 20 1 5.0112 ? ? ? ? bmse000260 1 21 1 5.0026 ? ? ? ? bmse000260 1 22 1 4.9522 ? ? ? ? bmse000260 1 23 1 4.8913 ? ? ? ? bmse000260 1 24 1 4.8726 ? ? ? ? bmse000260 1 25 1 4.6692 ? ? ? ? bmse000260 1 26 1 4.6559 ? ? ? ? bmse000260 1 27 1 4.6423 ? ? ? ? bmse000260 1 28 1 4.6063 ? ? ? ? bmse000260 1 29 1 4.4776 ? ? ? ? bmse000260 1 30 1 4.3934 ? ? ? ? bmse000260 1 31 1 4.3813 ? ? ? ? bmse000260 1 32 1 4.3465 ? ? ? ? bmse000260 1 33 1 4.3326 ? ? ? ? bmse000260 1 34 1 4.3143 ? ? ? ? bmse000260 1 35 1 4.2499 ? ? ? ? bmse000260 1 36 1 4.2457 ? ? ? ? bmse000260 1 37 1 4.2366 ? ? ? ? bmse000260 1 38 1 4.2322 ? ? ? ? bmse000260 1 39 1 4.1839 ? ? ? ? bmse000260 1 40 1 4.0904 ? ? ? ? bmse000260 1 41 1 4.0397 ? ? ? ? bmse000260 1 42 1 3.8884 ? ? ? ? bmse000260 1 43 1 3.8709 ? ? ? ? bmse000260 1 44 1 3.8617 ? ? ? ? bmse000260 1 45 1 3.8522 ? ? ? ? bmse000260 1 46 1 3.0594 ? ? ? ? bmse000260 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000260 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 25062.656641604 ? ? bmse000260 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000260 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000260 3 2 ? ? bmse000260 3 3 ? ? bmse000260 3 4 ? ? bmse000260 3 5 ? ? bmse000260 3 6 ? ? bmse000260 3 7 ? ? bmse000260 3 8 ? ? bmse000260 3 9 ? ? bmse000260 3 10 ? ? bmse000260 3 11 ? ? bmse000260 3 12 ? ? bmse000260 3 13 ? ? bmse000260 3 14 ? ? bmse000260 3 15 ? ? bmse000260 3 16 ? ? bmse000260 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 3.35 ? Height bmse000260 3 2 10.52 ? Height bmse000260 3 3 9.12 ? Height bmse000260 3 4 10.66 ? Height bmse000260 3 5 6.52 ? Height bmse000260 3 6 1.61 ? Height bmse000260 3 7 11.48 ? Height bmse000260 3 8 6.34 ? Height bmse000260 3 9 6.04 ? Height bmse000260 3 10 1.81 ? Height bmse000260 3 11 1.79 ? Height bmse000260 3 12 12.50 ? Height bmse000260 3 13 12.21 ? Height bmse000260 3 14 5.06 ? Height bmse000260 3 15 4.78 ? Height bmse000260 3 16 9.60 ? Height bmse000260 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 175.8236 ? ? ? ? bmse000260 3 2 1 141.0654 ? ? ? ? bmse000260 3 3 1 127.6138 ? ? ? ? bmse000260 3 4 1 108.1820 ? ? ? ? bmse000260 3 5 1 103.4044 ? ? ? ? bmse000260 3 6 1 103.1839 ? ? ? ? bmse000260 3 7 1 97.6396 ? ? ? ? bmse000260 3 8 1 85.9422 ? ? ? ? bmse000260 3 9 1 85.8555 ? ? ? ? bmse000260 3 10 1 80.4925 ? ? ? ? bmse000260 3 11 1 74.2063 ? ? ? ? bmse000260 3 12 1 73.4952 ? ? ? ? bmse000260 3 13 1 73.3372 ? ? ? ? bmse000260 3 14 1 66.7617 ? ? ? ? bmse000260 3 15 1 66.7167 ? ? ? ? bmse000260 3 16 1 24.6964 ? ? ? ? bmse000260 3 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000260 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000260 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000260 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000260 4 2 ? ? bmse000260 4 3 ? ? bmse000260 4 4 ? ? bmse000260 4 5 ? ? bmse000260 4 6 ? ? bmse000260 4 7 ? ? bmse000260 4 8 ? ? bmse000260 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 8.10 ? Height bmse000260 4 2 6.40 ? Height bmse000260 4 3 9.29 ? Height bmse000260 4 4 10.51 ? Height bmse000260 4 5 5.98 ? Height bmse000260 4 6 5.26 ? Height bmse000260 4 7 10.22 ? Height bmse000260 4 8 11.22 ? Height bmse000260 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 141.0670 ? ? ? ? bmse000260 4 2 1 127.6186 ? ? ? ? bmse000260 4 3 1 108.1822 ? ? ? ? bmse000260 4 4 1 97.6418 ? ? ? ? bmse000260 4 5 1 85.9428 ? ? ? ? bmse000260 4 6 1 85.8560 ? ? ? ? bmse000260 4 7 1 73.4961 ? ? ? ? bmse000260 4 8 1 73.3392 ? ? ? ? bmse000260 4 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000260 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000260 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000260 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000260 5 2 ? ? bmse000260 5 3 ? ? bmse000260 5 4 ? ? bmse000260 5 5 ? ? bmse000260 5 6 ? ? bmse000260 5 7 ? ? bmse000260 5 8 ? ? bmse000260 5 9 ? ? bmse000260 5 10 ? ? bmse000260 5 11 ? ? bmse000260 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 5.97 ? Height bmse000260 5 2 5.19 ? Height bmse000260 5 3 6.82 ? Height bmse000260 5 4 7.10 ? Height bmse000260 5 5 4.40 ? Height bmse000260 5 6 4.26 ? Height bmse000260 5 7 7.39 ? Height bmse000260 5 8 8.50 ? Height bmse000260 5 9 -4.26 ? Height bmse000260 5 10 -4.48 ? Height bmse000260 5 11 -4.24 ? Height bmse000260 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 141.0670 ? positive ? ? ? ? bmse000260 5 2 1 127.6177 ? positive ? ? ? ? bmse000260 5 3 1 108.1831 ? positive ? ? ? ? bmse000260 5 4 1 97.6427 ? positive ? ? ? ? bmse000260 5 5 1 85.9439 ? positive ? ? ? ? bmse000260 5 6 1 85.8570 ? positive ? ? ? ? bmse000260 5 7 1 73.4966 ? positive ? ? ? ? bmse000260 5 8 1 73.3407 ? positive ? ? ? ? bmse000260 5 9 1 66.7644 ? negative ? ? ? ? bmse000260 5 10 1 66.7195 ? negative ? ? ? ? bmse000260 5 11 1 24.6966 ? negative ? ? ? ? bmse000260 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000260 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000260 6 2 C 13 "Full C" ? 17706.9499778663 ? ? bmse000260 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000260 6 3 $software_3 ? ? bmse000260 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000260 6 2 ? ? bmse000260 6 3 ? ? bmse000260 6 4 ? ? bmse000260 6 5 ? ? bmse000260 6 6 ? ? bmse000260 6 7 ? ? bmse000260 6 8 ? ? bmse000260 6 9 ? ? bmse000260 6 10 ? ? bmse000260 6 11 ? ? bmse000260 6 12 ? ? bmse000260 6 13 ? ? bmse000260 6 14 ? ? bmse000260 6 15 ? ? bmse000260 6 16 ? ? bmse000260 6 17 ? ? bmse000260 6 18 ? ? bmse000260 6 19 ? ? bmse000260 6 20 ? ? bmse000260 6 21 ? ? bmse000260 6 22 ? ? bmse000260 6 23 ? ? bmse000260 6 24 ? ? bmse000260 6 25 ? ? bmse000260 6 26 ? ? bmse000260 6 27 ? ? bmse000260 6 28 ? ? bmse000260 6 29 ? ? bmse000260 6 30 ? ? bmse000260 6 31 ? ? bmse000260 6 32 ? ? bmse000260 6 33 ? ? bmse000260 6 34 ? ? bmse000260 6 35 ? ? bmse000260 6 36 ? ? bmse000260 6 37 ? ? bmse000260 6 38 ? ? bmse000260 6 39 ? ? bmse000260 6 40 ? ? bmse000260 6 41 ? ? bmse000260 6 42 ? ? bmse000260 6 43 ? ? bmse000260 6 44 ? ? bmse000260 6 45 ? ? bmse000260 6 46 ? ? bmse000260 6 47 ? ? bmse000260 6 48 ? ? bmse000260 6 49 ? ? bmse000260 6 50 ? ? bmse000260 6 51 ? ? bmse000260 6 52 ? ? bmse000260 6 53 ? ? bmse000260 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 7.979775e+07 ? Height bmse000260 6 1 3.931451e+08 ? Volume bmse000260 6 2 3.900365e+07 ? Height bmse000260 6 2 3.475096e+08 ? Volume bmse000260 6 3 5.160626e+07 ? Height bmse000260 6 3 3.463424e+08 ? Volume bmse000260 6 4 4.618541e+07 ? Height bmse000260 6 4 3.170134e+08 ? Volume bmse000260 6 5 4.439247e+07 ? Height bmse000260 6 5 3.485128e+08 ? Volume bmse000260 6 6 6.748517e+07 ? Height bmse000260 6 6 5.290006e+08 ? Volume bmse000260 6 7 4.409400e+07 ? Height bmse000260 6 7 2.689860e+08 ? Volume bmse000260 6 8 4.913631e+07 ? Height bmse000260 6 8 2.552492e+08 ? Volume bmse000260 6 9 7.307474e+07 ? Height bmse000260 6 9 4.801864e+08 ? Volume bmse000260 6 10 6.928667e+08 ? Height bmse000260 6 10 4.122839e+09 ? Volume bmse000260 6 11 2.519967e+07 ? Height bmse000260 6 11 8.559408e+07 ? Volume bmse000260 6 12 3.502471e+08 ? Height bmse000260 6 12 2.648733e+09 ? Volume bmse000260 6 13 3.210307e+07 ? Height bmse000260 6 13 1.733997e+08 ? Volume bmse000260 6 14 3.895454e+08 ? Height bmse000260 6 14 3.612538e+09 ? Volume bmse000260 6 15 1.203918e+08 ? Height bmse000260 6 15 1.212213e+09 ? Volume bmse000260 6 16 1.260773e+08 ? Height bmse000260 6 16 1.311102e+09 ? Volume bmse000260 6 17 4.359888e+07 ? Height bmse000260 6 17 2.336707e+08 ? Volume bmse000260 6 18 4.064922e+07 ? Height bmse000260 6 18 3.498756e+08 ? Volume bmse000260 6 19 2.597498e+07 ? Height bmse000260 6 19 1.150665e+08 ? Volume bmse000260 6 20 9.620918e+07 ? Height bmse000260 6 20 6.902717e+08 ? Volume bmse000260 6 21 7.196666e+07 ? Height bmse000260 6 21 4.245518e+08 ? Volume bmse000260 6 22 9.341105e+07 ? Height bmse000260 6 22 8.770160e+08 ? Volume bmse000260 6 23 4.764248e+08 ? Height bmse000260 6 23 6.379592e+09 ? Volume bmse000260 6 24 4.780695e+08 ? Height bmse000260 6 24 6.749541e+09 ? Volume bmse000260 6 25 5.310921e+07 ? Height bmse000260 6 25 4.072186e+08 ? Volume bmse000260 6 26 6.080873e+07 ? Height bmse000260 6 26 5.145573e+08 ? Volume bmse000260 6 27 6.564159e+07 ? Height bmse000260 6 27 4.663246e+08 ? Volume bmse000260 6 28 4.404751e+07 ? Height bmse000260 6 28 5.331906e+08 ? Volume bmse000260 6 29 6.588740e+08 ? Height bmse000260 6 29 5.200110e+09 ? Volume bmse000260 6 30 6.564878e+07 ? Height bmse000260 6 30 3.463310e+08 ? Volume bmse000260 6 31 4.650662e+07 ? Height bmse000260 6 31 5.476978e+08 ? Volume bmse000260 6 32 7.191793e+08 ? Height bmse000260 6 32 5.157279e+09 ? Volume bmse000260 6 33 2.052818e+07 ? Height bmse000260 6 33 1.311709e+09 ? Volume bmse000260 6 34 1.140137e+08 ? Height bmse000260 6 34 1.152596e+09 ? Volume bmse000260 6 35 1.804887e+08 ? Height bmse000260 6 35 1.366155e+09 ? Volume bmse000260 6 36 5.350404e+07 ? Height bmse000260 6 36 7.219626e+08 ? Volume bmse000260 6 37 1.390985e+08 ? Height bmse000260 6 37 1.506385e+09 ? Volume bmse000260 6 38 7.284924e+07 ? Height bmse000260 6 38 8.398476e+08 ? Volume bmse000260 6 39 4.521305e+07 ? Height bmse000260 6 39 2.812990e+08 ? Volume bmse000260 6 40 5.906371e+08 ? Height bmse000260 6 40 7.275643e+09 ? Volume bmse000260 6 41 7.847647e+08 ? Height bmse000260 6 41 8.462275e+09 ? Volume bmse000260 6 42 6.117700e+07 ? Height bmse000260 6 42 7.446380e+08 ? Volume bmse000260 6 43 3.680824e+07 ? Height bmse000260 6 43 4.138084e+08 ? Volume bmse000260 6 44 5.795202e+07 ? Height bmse000260 6 44 5.217030e+08 ? Volume bmse000260 6 45 2.480840e+07 ? Height bmse000260 6 45 1.776585e+08 ? Volume bmse000260 6 46 7.802538e+08 ? Height bmse000260 6 46 8.405317e+09 ? Volume bmse000260 6 47 2.823402e+07 ? Height bmse000260 6 47 1.266382e+08 ? Volume bmse000260 6 48 5.225053e+07 ? Height bmse000260 6 48 4.683048e+08 ? Volume bmse000260 6 49 3.927434e+07 ? Height bmse000260 6 49 5.995039e+08 ? Volume bmse000260 6 50 3.070837e+07 ? Height bmse000260 6 50 1.416667e+08 ? Volume bmse000260 6 51 8.918346e+08 ? Height bmse000260 6 51 1.130290e+10 ? Volume bmse000260 6 52 4.410888e+08 ? Height bmse000260 6 52 3.574538e+09 ? Volume bmse000260 6 53 2.796757e+07 ? Height bmse000260 6 53 1.269793e+08 ? Volume bmse000260 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 142.474 ? ? 2.592 ? bmse000260 6 1 2 9.594 ? ? 2.716 ? bmse000260 6 2 1 145.944 ? ? 2.431 ? bmse000260 6 2 2 9.346 ? ? 4.050 ? bmse000260 6 3 1 145.981 ? ? 2.388 ? bmse000260 6 3 2 9.333 ? ? 3.193 ? bmse000260 6 4 1 149.102 ? ? 2.471 ? bmse000260 6 4 2 9.006 ? ? 3.257 ? bmse000260 6 5 1 149.097 ? ? 2.390 ? bmse000260 6 5 2 8.987 ? ? 4.360 ? bmse000260 6 6 1 131.235 ? ? 2.460 ? bmse000260 6 6 2 8.310 ? ? 3.272 ? bmse000260 6 7 1 141.861 ? ? 2.440 ? bmse000260 6 7 2 7.344 ? ? 3.222 ? bmse000260 6 8 1 142.749 ? ? 2.522 ? bmse000260 6 8 2 7.340 ? ? 2.746 ? bmse000260 6 9 1 141.417 ? ? 2.504 ? bmse000260 6 9 2 7.239 ? ? 2.805 ? bmse000260 6 10 1 141.063 ? ? 2.412 ? bmse000260 6 10 2 7.160 ? ? 2.746 ? bmse000260 6 11 1 99.543 ? ? 2.845 ? bmse000260 6 11 2 6.552 ? ? 2.640 ? bmse000260 6 12 1 127.618 ? ? 2.238 ? bmse000260 6 12 2 6.243 ? ? 3.479 ? bmse000260 6 13 1 108.199 ? ? 2.603 ? bmse000260 6 13 2 6.234 ? ? 2.875 ? bmse000260 6 14 1 127.626 ? ? 2.172 ? bmse000260 6 14 2 6.223 ? ? 3.643 ? bmse000260 6 15 1 103.205 ? ? 2.374 ? bmse000260 6 15 2 6.195 ? ? 3.897 ? bmse000260 6 16 1 103.198 ? ? 2.244 ? bmse000260 6 16 2 6.187 ? ? 5.074 ? bmse000260 6 17 1 129.711 ? ? 2.551 ? bmse000260 6 17 2 6.168 ? ? 3.171 ? bmse000260 6 18 1 129.686 ? ? 2.444 ? bmse000260 6 18 2 6.147 ? ? 4.250 ? bmse000260 6 19 1 94.608 ? ? 2.543 ? bmse000260 6 19 2 5.778 ? ? 3.240 ? bmse000260 6 20 1 76.288 ? ? 2.783 ? bmse000260 6 20 2 5.324 ? ? 2.965 ? bmse000260 6 21 1 77.169 ? ? 2.581 ? bmse000260 6 21 2 5.254 ? ? 2.989 ? bmse000260 6 22 1 94.951 ? ? 2.323 ? bmse000260 6 22 2 5.211 ? ? 5.026 ? bmse000260 6 23 1 108.190 ? ? 2.171 ? bmse000260 6 23 2 5.033 ? ? 5.408 ? bmse000260 6 24 1 108.189 ? ? 2.171 ? bmse000260 6 24 2 5.019 ? ? 5.481 ? bmse000260 6 25 1 98.909 ? ? 2.566 ? bmse000260 6 25 2 5.005 ? ? 3.402 ? bmse000260 6 26 1 98.715 ? ? 2.654 ? bmse000260 6 26 2 4.979 ? ? 3.320 ? bmse000260 6 27 1 98.674 ? ? 2.419 ? bmse000260 6 27 2 4.957 ? ? 3.151 ? bmse000260 6 28 1 106.150 ? ? 2.579 ? bmse000260 6 28 2 4.901 ? ? 4.281 ? bmse000260 6 29 1 97.655 ? ? 2.385 ? bmse000260 6 29 2 4.895 ? ? 3.131 ? bmse000260 6 30 1 73.316 ? ? 2.617 ? bmse000260 6 30 2 4.887 ? ? 2.822 ? bmse000260 6 31 1 106.131 ? ? 2.540 ? bmse000260 6 31 2 4.883 ? ? 4.323 ? bmse000260 6 32 1 97.653 ? ? 2.411 ? bmse000260 6 32 2 4.878 ? ? 2.878 ? bmse000260 6 33 1 97.659 ? ? 2.697 ? bmse000260 6 33 2 4.839 ? ? 7.339 ? bmse000260 6 34 1 80.493 ? ? 2.259 ? bmse000260 6 34 2 4.660 ? ? 3.700 ? bmse000260 6 35 1 91.007 ? ? 2.293 ? bmse000260 6 35 2 4.611 ? ? 3.692 ? bmse000260 6 36 1 74.026 ? ? 2.428 ? bmse000260 6 36 2 4.501 ? ? 4.220 ? bmse000260 6 37 1 74.184 ? ? 2.317 ? bmse000260 6 37 2 4.477 ? ? 4.344 ? bmse000260 6 38 1 74.246 ? ? 2.633 ? bmse000260 6 38 2 4.399 ? ? 4.512 ? bmse000260 6 39 1 97.671 ? ? 2.311 ? bmse000260 6 39 2 4.337 ? ? 3.631 ? bmse000260 6 40 1 73.330 ? ? 2.401 ? bmse000260 6 40 2 4.336 ? ? 3.797 ? bmse000260 6 41 1 73.486 ? ? 2.181 ? bmse000260 6 41 2 4.250 ? ? 5.086 ? bmse000260 6 42 1 84.593 ? ? 2.345 ? bmse000260 6 42 2 4.228 ? ? 7.036 ? bmse000260 6 43 1 65.865 ? ? 2.577 ? bmse000260 6 43 2 4.216 ? ? 3.951 ? bmse000260 6 44 1 65.853 ? ? 2.385 ? bmse000260 6 44 2 4.189 ? ? 4.113 ? bmse000260 6 45 1 73.510 ? ? 2.693 ? bmse000260 6 45 2 4.181 ? ? 3.928 ? bmse000260 6 46 1 85.888 ? ? 2.481 ? bmse000260 6 46 2 4.095 ? ? 4.077 ? bmse000260 6 47 1 66.626 ? ? 3.307 ? bmse000260 6 47 2 4.096 ? ? 2.584 ? bmse000260 6 48 1 65.850 ? ? 2.568 ? bmse000260 6 48 2 4.042 ? ? 4.369 ? bmse000260 6 49 1 65.838 ? ? 2.928 ? bmse000260 6 49 2 4.014 ? ? 5.791 ? bmse000260 6 50 1 85.947 ? ? 2.846 ? bmse000260 6 50 2 3.861 ? ? 3.104 ? bmse000260 6 51 1 66.748 ? ? 2.233 ? bmse000260 6 51 2 3.862 ? ? 5.123 ? bmse000260 6 52 1 24.704 ? ? 2.459 ? bmse000260 6 52 2 3.066 ? ? 3.771 ? bmse000260 6 53 1 108.191 ? ? 2.939 ? bmse000260 6 53 2 3.067 ? ? 2.760 ? bmse000260 6 stop_ save_