data_bmse000779 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000779 _Entry.Title metoclopramide _Entry.Version_type update _Entry.Submission_date 2010-09-21 _Entry.Accession_date 2010-09-21 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-09-21 _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.DOI 10.13018/BMSE000779 _Entry.BMRB_internal_directory_name metoclopramide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000779 2 Mark Anderson E. bmse000779 3 John Markley L. bmse000779 4 Ravi Rapolu ? bmse000779 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 bmse000779 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000779 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000779 '1H chemical shifts' 21 bmse000779 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 . . 2010-09-21 2010-09-21 original BMRB 'Original spectra from MMC' bmse000779 2 . . 2010-10-08 2010-09-21 update BMRB 'Removed empty loops for database compliance' bmse000779 3 . . 2010-10-12 2010-09-21 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000779 4 . . 2010-11-16 2010-09-21 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000779 5 . . 2011-01-20 2010-09-21 update BMRB 'Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc.' bmse000779 6 . . 2011-04-04 2010-09-21 update BMRB 'Added Provenance tag to chem_comp' bmse000779 7 . . 2011-09-09 2010-09-21 update BMRB 'Brought up to date with latest Dictionary' bmse000779 8 . . 2011-12-14 2010-09-21 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000779 9 . . 2011-12-16 2010-09-21 update BMRB 'Standardized solvent' bmse000779 10 . . 2012-06-06 2010-09-21 update BMRB 'Updating transitions; fixed peak description' bmse000779 11 . . 2012-07-24 2010-09-21 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000779 12 . . 2012-09-13 2010-09-21 update BMRB 'Added PubChem SID 111677904 to database loop' bmse000779 13 . . 2012-10-17 2010-09-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000779 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000779 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000779 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000779 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000779 1 2 T. Barrett T. ? bmse000779 1 3 D. Benson D. A. bmse000779 1 4 S. Bryant S. H. bmse000779 1 5 K. Canese K. ? bmse000779 1 6 V. Chetvenin V. ? bmse000779 1 7 D. Church D. M. bmse000779 1 8 M. DiCuccio M. ? bmse000779 1 9 R. Edgar R. ? bmse000779 1 10 S. Federhen S. ? bmse000779 1 11 L. Geer L. Y. bmse000779 1 12 W. Helmberg W. ? bmse000779 1 13 Y. Kapustin Y. ? bmse000779 1 14 D. Kenton D. L. bmse000779 1 15 O. Khovayko O. ? bmse000779 1 16 D. Lipman D. J. bmse000779 1 17 T. Madden T. L. bmse000779 1 18 D. Maglott D. R. bmse000779 1 19 J. Ostell J. ? bmse000779 1 20 K. Pruitt K. D. bmse000779 1 21 G. Schuler G. D. bmse000779 1 22 L. Schriml L. M. bmse000779 1 23 E. Sequeira E. ? bmse000779 1 24 S. Sherry S. T. bmse000779 1 25 K. Sirotkin K. ? bmse000779 1 26 A. Souvorov A. ? bmse000779 1 27 G. Starchenko G. ? bmse000779 1 28 T. Suzek T. O. bmse000779 1 29 R. Tatusov R. ? bmse000779 1 30 T. Tatusova T. A. bmse000779 1 31 L. Bagner L. ? bmse000779 1 32 E. Yaschenko E. ? bmse000779 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000779 _Assembly.ID 1 _Assembly.Name Metoclopramide _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 Metoclopramide 1 $Metoclopramide yes native no no bmse000779 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Metoclopramide _Entity.Sf_category entity _Entity.Sf_framecode Metoclopramide _Entity.Entry_ID bmse000779 _Entity.ID 1 _Entity.Name Metoclopramide _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 bmse000779 1 stop_ save_ #################### # Natural source # #################### 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 bmse000779 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Metoclopramide n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000779 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse000779 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Metoclopramide 'chemical synthesis' bmse000779 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 bmse000779 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Metoclopramide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000779 _Chem_comp.InChI_code InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H22 N3 O2 Cl' _Chem_comp.Formula_weight 299.79638 _Chem_comp.Formula_mono_iso_wt_nat 299.140054676 _Chem_comp.Formula_mono_iso_wt_13C 313.1870224052 _Chem_comp.Formula_mono_iso_wt_15N 302.1311593556 _Chem_comp.Formula_mono_iso_wt_13C_15N 316.1781270848 _Chem_comp.Image_file_name bmse000779.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000779.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Metoclopramide synonym bmse000779 1 Reglan synonym bmse000779 1 Elieten synonym bmse000779 1 Clopra synonym bmse000779 1 Terperan synonym bmse000779 1 Maxolon synonym bmse000779 1 Clopra-"Yellow" synonym bmse000779 1 '4-Amino-5-chloro-N-(2-diethylamino-ethyl)-2-methoxy-benzamide (metoclopramide)' synonym bmse000779 1 1,5-Dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one synonym bmse000779 1 4-Amino-5-chloro-N-(2-diethylamino-ethyl)-2-methoxy-benzamide(Metoclopramide) synonym bmse000779 1 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide synonym bmse000779 1 'o-Anisamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-' synonym bmse000779 1 'Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-' synonym bmse000779 1 (metaclopramide)4-Amino-5-chloro-N-(2-diethylamino-ethyl)-2-methoxy-benzamide synonym bmse000779 1 '4-Amino-5-chloro-N-(2-diethylamino-ethyl)-2-methoxy-benzamide (Mcp)' synonym bmse000779 1 4-Amino-5-chloro-N-(2-diethylamino-ethyl)-2-methoxy-benzamide synonym bmse000779 1 (metoclopramide)4-Amino-5-chloro-N-(2-diethylamino-ethyl)-2-methoxy-benzamide synonym bmse000779 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) ; INCHI na na bmse000779 1 InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) INCHI ALATIS 3.003 bmse000779 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 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxybenzamide PUBCHEM_IUPAC_NAME bmse000779 1 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000779 1 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide PUBCHEM_IUPAC_OPENEYE_NAME bmse000779 1 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxybenzamide PUBCHEM_IUPAC_CAS_NAME bmse000779 1 4-azanyl-5-chloranyl-N-(2-diethylaminoethyl)-2-methoxy-benzamide PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000779 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl bmse000779 1 isomeric CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl bmse000779 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID Cl15 Cl 6.3301 -3.0950 1 bmse000779 1 O20 O 2.8660 -1.0950 2 bmse000779 1 O19 O 3.7320 0.4050 3 bmse000779 1 N18 N 6.3301 2.9050 4 bmse000779 1 N17 N 5.4641 0.4050 5 bmse000779 1 N16 N 4.5981 -4.0950 6 bmse000779 1 C7 C 6.3301 1.9050 7 bmse000779 1 C4 C 7.1962 3.4050 8 bmse000779 1 C5 C 5.4641 3.4050 9 bmse000779 1 C6 C 5.4641 1.4050 10 bmse000779 1 C1 C 7.1962 4.4050 11 bmse000779 1 C2 C 5.4641 4.4050 12 bmse000779 1 C14 C 4.5981 -0.0950 13 bmse000779 1 C10 C 4.5981 -1.0950 14 bmse000779 1 C13 C 3.7320 -1.5950 15 bmse000779 1 C8 C 5.4641 -1.5950 16 bmse000779 1 C9 C 3.7320 -2.5950 17 bmse000779 1 C12 C 4.5981 -3.0950 18 bmse000779 1 C11 C 5.4641 -2.5950 19 bmse000779 1 C3 C 2.0000 -1.5950 20 bmse000779 1 H36 H 6.5422 1.3224 21 bmse000779 1 H37 H 6.9407 2.0127 22 bmse000779 1 H34 H 5.2520 1.9876 23 bmse000779 1 H35 H 4.8535 1.2973 24 bmse000779 1 H30 H 7.4082 2.8224 25 bmse000779 1 H31 H 7.8067 3.5127 26 bmse000779 1 H32 H 4.8535 3.5127 27 bmse000779 1 H33 H 5.2520 2.8224 28 bmse000779 1 H42 H 6.0010 0.0950 29 bmse000779 1 H23 H 7.8162 4.4050 30 bmse000779 1 H26 H 6.0841 4.4050 31 bmse000779 1 H25 H 5.4641 5.0250 32 bmse000779 1 H24 H 4.8441 4.4050 33 bmse000779 1 H22 H 7.1962 5.0250 34 bmse000779 1 H21 H 6.5762 4.4050 35 bmse000779 1 H38 H 6.0010 -1.2850 36 bmse000779 1 H39 H 3.1951 -2.9050 37 bmse000779 1 H40 H 4.0611 -4.4050 38 bmse000779 1 H41 H 5.1350 -4.4050 39 bmse000779 1 H28 H 1.6900 -1.0581 40 bmse000779 1 H29 H 1.4631 -1.9050 41 bmse000779 1 H27 H 2.3100 -2.1319 42 bmse000779 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID Cl15 Cl1 BMRB bmse000779 1 O20 O2 BMRB bmse000779 1 O19 O3 BMRB bmse000779 1 N18 N4 BMRB bmse000779 1 N17 N5 BMRB bmse000779 1 N16 N6 BMRB bmse000779 1 C7 C7 BMRB bmse000779 1 C4 C8 BMRB bmse000779 1 C5 C9 BMRB bmse000779 1 C6 C10 BMRB bmse000779 1 C1 C11 BMRB bmse000779 1 C2 C12 BMRB bmse000779 1 C14 C13 BMRB bmse000779 1 C10 C14 BMRB bmse000779 1 C13 C15 BMRB bmse000779 1 C8 C16 BMRB bmse000779 1 C9 C17 BMRB bmse000779 1 C12 C18 BMRB bmse000779 1 C11 C19 BMRB bmse000779 1 C3 C20 BMRB bmse000779 1 H36 H21 BMRB bmse000779 1 H37 H22 BMRB bmse000779 1 H34 H23 BMRB bmse000779 1 H35 H24 BMRB bmse000779 1 H30 H25 BMRB bmse000779 1 H31 H26 BMRB bmse000779 1 H32 H27 BMRB bmse000779 1 H33 H28 BMRB bmse000779 1 H42 H29 BMRB bmse000779 1 H23 H30 BMRB bmse000779 1 H26 H31 BMRB bmse000779 1 H25 H32 BMRB bmse000779 1 H24 H33 BMRB bmse000779 1 H22 H34 BMRB bmse000779 1 H21 H35 BMRB bmse000779 1 H38 H36 BMRB bmse000779 1 H39 H37 BMRB bmse000779 1 H40 H38 BMRB bmse000779 1 H41 H39 BMRB bmse000779 1 H28 H40 BMRB bmse000779 1 H29 H41 BMRB bmse000779 1 H27 H42 BMRB bmse000779 1 Cl15 Cl15 ALATIS bmse000779 1 O20 O20 ALATIS bmse000779 1 O19 O19 ALATIS bmse000779 1 N18 N18 ALATIS bmse000779 1 N17 N17 ALATIS bmse000779 1 N16 N16 ALATIS bmse000779 1 C7 C7 ALATIS bmse000779 1 C4 C4 ALATIS bmse000779 1 C5 C5 ALATIS bmse000779 1 C6 C6 ALATIS bmse000779 1 C1 C1 ALATIS bmse000779 1 C2 C2 ALATIS bmse000779 1 C14 C14 ALATIS bmse000779 1 C10 C10 ALATIS bmse000779 1 C13 C13 ALATIS bmse000779 1 C8 C8 ALATIS bmse000779 1 C9 C9 ALATIS bmse000779 1 C12 C12 ALATIS bmse000779 1 C11 C11 ALATIS bmse000779 1 C3 C3 ALATIS bmse000779 1 H36 H36 ALATIS bmse000779 1 H37 H37 ALATIS bmse000779 1 H34 H34 ALATIS bmse000779 1 H35 H35 ALATIS bmse000779 1 H30 H30 ALATIS bmse000779 1 H31 H31 ALATIS bmse000779 1 H32 H32 ALATIS bmse000779 1 H33 H33 ALATIS bmse000779 1 H42 H42 ALATIS bmse000779 1 H23 H23 ALATIS bmse000779 1 H26 H26 ALATIS bmse000779 1 H25 H25 ALATIS bmse000779 1 H24 H24 ALATIS bmse000779 1 H22 H22 ALATIS bmse000779 1 H21 H21 ALATIS bmse000779 1 H38 H38 ALATIS bmse000779 1 H39 H39 ALATIS bmse000779 1 H40 H40 ALATIS bmse000779 1 H41 H41 ALATIS bmse000779 1 H28 H28 ALATIS bmse000779 1 H29 H29 ALATIS bmse000779 1 H27 H27 ALATIS bmse000779 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING Cl15 C11 bmse000779 1 2 covalent SING O20 C13 bmse000779 1 3 covalent SING O20 C3 bmse000779 1 4 covalent DOUB O19 C14 bmse000779 1 5 covalent SING N18 C7 bmse000779 1 6 covalent SING N18 C4 bmse000779 1 7 covalent SING N18 C5 bmse000779 1 8 covalent SING N17 C6 bmse000779 1 9 covalent SING N17 C14 bmse000779 1 10 covalent SING N17 H42 bmse000779 1 11 covalent SING N16 C12 bmse000779 1 12 covalent SING N16 H40 bmse000779 1 13 covalent SING N16 H41 bmse000779 1 14 covalent SING C7 C6 bmse000779 1 15 covalent SING C7 H36 bmse000779 1 16 covalent SING C7 H37 bmse000779 1 17 covalent SING C4 C1 bmse000779 1 18 covalent SING C4 H30 bmse000779 1 19 covalent SING C4 H31 bmse000779 1 20 covalent SING C5 C2 bmse000779 1 21 covalent SING C5 H32 bmse000779 1 22 covalent SING C5 H33 bmse000779 1 23 covalent SING C6 H34 bmse000779 1 24 covalent SING C6 H35 bmse000779 1 25 covalent SING C1 H23 bmse000779 1 26 covalent SING C1 H22 bmse000779 1 27 covalent SING C1 H21 bmse000779 1 28 covalent SING C2 H26 bmse000779 1 29 covalent SING C2 H25 bmse000779 1 30 covalent SING C2 H24 bmse000779 1 31 covalent SING C14 C10 bmse000779 1 32 covalent SING C10 C13 bmse000779 1 33 covalent DOUB C10 C8 bmse000779 1 34 covalent DOUB C13 C9 bmse000779 1 35 covalent SING C8 C11 bmse000779 1 36 covalent SING C8 H38 bmse000779 1 37 covalent SING C9 C12 bmse000779 1 38 covalent SING C9 H39 bmse000779 1 39 covalent DOUB C12 C11 bmse000779 1 40 covalent SING C3 H28 bmse000779 1 41 covalent SING C3 H29 bmse000779 1 42 covalent SING C3 H27 bmse000779 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677904 sid Metoclopramide 'matching entry' bmse000779 1 yes PubChem 4168 cid Metoclopramide 'matching entry' bmse000779 1 no PubChem 92308812 sid Metoclopramide 'matching entry' bmse000779 1 no PubChem 10367155 sid Metoclopramide 'matching entry' bmse000779 1 no PubChem 36520046 sid Metoclopramide 'matching entry' bmse000779 1 no PubChem 7847791 sid Metoclopramide 'matching entry' bmse000779 1 no PubChem 10520298 sid Metoclopramide 'matching entry' bmse000779 1 no PubChem 10070 sid Metoclopramide 'matching entry' bmse000779 1 no PubChem 85313179 sid Metoclopramide 'matching entry' bmse000779 1 no PubChem 103170845 sid Metoclopramide 'matching entry' bmse000779 1 no 'CAS Registry' 364-62-5 'registry number' Metoclopramide 'matching entry' bmse000779 1 no 'ICCB-Longwood/NSRB Screening Facility, Harvard Medical School' HMS2089G16 ? Metoclopramide 'matching entry' bmse000779 1 no ChEBI CHEBI:107736 ? Metoclopramide 'matching entry' bmse000779 1 no ChemSpider 13853004 ? Metoclopramide 'matching entry' bmse000779 1 no KEGG D00726 'compound ID' Metoclopramide 'matching entry' bmse000779 1 no 'NIST Chemistry WebBook' 2725755750 ? Metoclopramide 'matching entry' bmse000779 1 no NIST 2725755750 ? Metoclopramide 'matching entry' bmse000779 1 no ChEMBL CHEMBL86 ? Metoclopramide 'matching entry' bmse000779 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 bmse000779 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000779 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Metoclopramide 'natural abundance' 1 $Metoclopramide Solute 100 mM sigma/aldrich 'Metoclopramide Hydrochloride' bmse000779 1 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000779 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000779 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000779 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000779 1 temperature 298 K bmse000779 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000779 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000779 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000779 1 Processing bmse000779 1 'Data analysis' bmse000779 1 'Peak picking' bmse000779 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000779 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000779 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000779 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000779 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000779 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000779 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000779 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000779 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000779 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000779 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000779 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000779 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000779 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000779 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000779 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000779 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000779 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000779 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000779 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000779 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000779 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000779 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000779 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000779 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000779 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000779 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 bmse000779 _Chem_shift_reference.ID 1 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 internal direct 1.000000000 bmse000779 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000779 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000779 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000779 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000779 1 3 '1D 13C' 1 $sample_1 bmse000779 1 4 '1D DEPT90' 1 $sample_1 bmse000779 1 5 '1D DEPT135' 1 $sample_1 bmse000779 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000779 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000779 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000779 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000779 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C7 C 13 53.609 1 C7 bmse000779 1 2 1 1 1 C4 C 13 49.267 1 C8 bmse000779 1 3 1 1 1 C5 C 13 49.267 1 C9 bmse000779 1 4 1 1 1 C6 C 13 36.840 1 C10 bmse000779 1 5 1 1 1 C1 C 13 9.649 1 C11 bmse000779 1 6 1 1 1 C2 C 13 9.649 1 C12 bmse000779 1 7 1 1 1 C14 C 13 168.855 1 C13 bmse000779 1 8 1 1 1 C10 C 13 111.570 4 C14 bmse000779 1 9 1 1 1 C10 C 13 110.355 4 C14 bmse000779 1 10 1 1 1 C13 C 13 160.010 1 C15 bmse000779 1 11 1 1 1 C8 C 13 133.399 4 C16 bmse000779 1 12 1 1 1 C8 C 13 98.511 4 C16 bmse000779 1 13 1 1 1 C9 C 13 133.399 4 C17 bmse000779 1 14 1 1 1 C9 C 13 98.511 4 C17 bmse000779 1 15 1 1 1 C12 C 13 151.017 1 C18 bmse000779 1 16 1 1 1 C11 C 13 111.570 4 C19 bmse000779 1 17 1 1 1 C11 C 13 110.355 4 C19 bmse000779 1 18 1 1 1 C3 C 13 56.852 1 C20 bmse000779 1 19 1 1 1 H36 H 1 3.453 1 H21 bmse000779 1 20 1 1 1 H37 H 1 3.453 1 H22 bmse000779 1 21 1 1 1 H34 H 1 3.885 1 H23 bmse000779 1 22 1 1 1 H35 H 1 3.885 1 H24 bmse000779 1 23 1 1 1 H30 H 1 3.396 1 H25 bmse000779 1 24 1 1 1 H31 H 1 3.396 1 H26 bmse000779 1 25 1 1 1 H32 H 1 3.396 1 H27 bmse000779 1 26 1 1 1 H33 H 1 3.396 1 H28 bmse000779 1 27 1 1 1 H23 H 1 1.472 1 H30 bmse000779 1 28 1 1 1 H26 H 1 1.472 1 H31 bmse000779 1 29 1 1 1 H25 H 1 1.472 1 H32 bmse000779 1 30 1 1 1 H24 H 1 1.472 1 H33 bmse000779 1 31 1 1 1 H22 H 1 1.472 1 H34 bmse000779 1 32 1 1 1 H21 H 1 1.472 1 H35 bmse000779 1 33 1 1 1 H38 H 1 7.973 4 H36 bmse000779 1 34 1 1 1 H38 H 1 6.669 4 H36 bmse000779 1 35 1 1 1 H39 H 1 7.973 4 H37 bmse000779 1 36 1 1 1 H39 H 1 6.669 4 H37 bmse000779 1 37 1 1 1 H28 H 1 4.081 1 H40 bmse000779 1 38 1 1 1 H29 H 1 4.081 1 H41 bmse000779 1 39 1 1 1 H27 H 1 4.081 1 H42 bmse000779 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 8 bmse000779 1 1 16 bmse000779 1 2 9 bmse000779 1 2 17 bmse000779 1 3 11 bmse000779 1 3 13 bmse000779 1 4 12 bmse000779 1 4 14 bmse000779 1 5 33 bmse000779 1 5 35 bmse000779 1 6 34 bmse000779 1 6 36 bmse000779 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000779 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000779 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000779 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000779 1 2 bmse000779 1 3 bmse000779 1 4 bmse000779 1 5 bmse000779 1 6 bmse000779 1 7 bmse000779 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 0.6 ? integration bmse000779 1 2 0.9 ? integration bmse000779 1 3 3 0.5 integration bmse000779 1 4 2 0.5 integration bmse000779 1 5 2.8 ? integration bmse000779 1 6 4 0.5 integration bmse000779 1 7 6 0.5 integration bmse000779 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.973 m bmse000779 1 2 1 6.669 s bmse000779 1 3 1 4.081 s bmse000779 1 4 1 3.885 t bmse000779 1 5 1 3.453 t bmse000779 1 6 1 3.396 q bmse000779 1 7 1 1.472 t bmse000779 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.973 1 1 1 1 H38 bmse000779 1 1 1 7.973 1 1 1 1 H39 bmse000779 1 2 1 6.669 1 1 1 1 H38 bmse000779 1 2 1 6.669 1 1 1 1 H39 bmse000779 1 3 1 4.081 1 1 1 1 H28 bmse000779 1 3 1 4.081 1 1 1 1 H29 bmse000779 1 3 1 4.081 1 1 1 1 H27 bmse000779 1 4 1 3.885 1 1 1 1 H34 bmse000779 1 4 1 3.885 1 1 1 1 H35 bmse000779 1 5 1 3.453 1 1 1 1 H36 bmse000779 1 5 1 3.453 1 1 1 1 H37 bmse000779 1 6 1 3.396 1 1 1 1 H30 bmse000779 1 6 1 3.396 1 1 1 1 H31 bmse000779 1 6 1 3.396 1 1 1 1 H32 bmse000779 1 6 1 3.396 1 1 1 1 H33 bmse000779 1 7 1 1.472 1 1 1 1 H23 bmse000779 1 7 1 1.472 1 1 1 1 H26 bmse000779 1 7 1 1.472 1 1 1 1 H25 bmse000779 1 7 1 1.472 1 1 1 1 H24 bmse000779 1 7 1 1.472 1 1 1 1 H22 bmse000779 1 7 1 1.472 1 1 1 1 H21 bmse000779 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000779 1 2 bmse000779 1 3 bmse000779 1 4 bmse000779 1 5 bmse000779 1 6 bmse000779 1 7 bmse000779 1 8 bmse000779 1 9 bmse000779 1 10 bmse000779 1 11 bmse000779 1 12 bmse000779 1 13 bmse000779 1 14 bmse000779 1 15 bmse000779 1 16 bmse000779 1 17 bmse000779 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.37 Height bmse000779 1 2 1.19 Height bmse000779 1 3 4.84 Height bmse000779 1 4 12.85 Height bmse000779 1 5 1.41 Height bmse000779 1 6 2.86 Height bmse000779 1 7 1.59 Height bmse000779 1 8 1.71 Height bmse000779 1 9 4.58 Height bmse000779 1 10 1.73 Height bmse000779 1 11 1.99 Height bmse000779 1 12 6.35 Height bmse000779 1 13 6.50 Height bmse000779 1 14 2.13 Height bmse000779 1 15 7.09 Height bmse000779 1 16 15.00 Height bmse000779 1 17 7.00 Height bmse000779 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.9771 bmse000779 1 2 1 7.9725 bmse000779 1 3 1 6.6692 bmse000779 1 4 1 4.0811 bmse000779 1 5 1 3.8974 bmse000779 1 6 1 3.8855 bmse000779 1 7 1 3.8735 bmse000779 1 8 1 3.4661 bmse000779 1 9 1 3.4535 bmse000779 1 10 1 3.4421 bmse000779 1 11 1 3.4192 bmse000779 1 12 1 3.4047 bmse000779 1 13 1 3.3901 bmse000779 1 14 1 3.3756 bmse000779 1 15 1 1.4867 bmse000779 1 16 1 1.4722 bmse000779 1 17 1 1.4576 bmse000779 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 bmse000779 _Spectral_peak_list.ID 2 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000779 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000779 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000779 2 2 bmse000779 2 3 bmse000779 2 4 bmse000779 2 5 bmse000779 2 6 bmse000779 2 7 bmse000779 2 8 bmse000779 2 9 bmse000779 2 10 bmse000779 2 11 bmse000779 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 168.855 bmse000779 2 2 1 160.010 bmse000779 2 3 1 151.017 bmse000779 2 4 1 133.399 bmse000779 2 5 1 111.570 bmse000779 2 6 1 110.355 bmse000779 2 7 1 98.511 bmse000779 2 8 1 56.852 bmse000779 2 9 1 53.609 bmse000779 2 10 1 36.840 bmse000779 2 11 1 9.649 bmse000779 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 168.855 1 1 1 1 C14 bmse000779 2 2 1 160.010 1 1 1 1 C13 bmse000779 2 3 1 151.017 1 1 1 1 C12 bmse000779 2 4 1 133.399 1 1 1 1 C8 bmse000779 2 4 1 133.399 1 1 1 1 C9 bmse000779 2 5 1 111.570 1 1 1 1 C10 bmse000779 2 5 1 111.570 1 1 1 1 C11 bmse000779 2 6 1 110.355 1 1 1 1 C10 bmse000779 2 6 1 110.355 1 1 1 1 C11 bmse000779 2 7 1 98.511 1 1 1 1 C8 bmse000779 2 7 1 98.511 1 1 1 1 C9 bmse000779 2 8 1 56.852 1 1 1 1 C3 bmse000779 2 9 1 53.609 1 1 1 1 C7 bmse000779 2 10 1 36.840 1 1 1 1 C6 bmse000779 2 11 1 9.649 1 1 1 1 C1 bmse000779 2 11 1 9.649 1 1 1 1 C2 bmse000779 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000779 2 2 bmse000779 2 3 bmse000779 2 4 bmse000779 2 5 bmse000779 2 6 bmse000779 2 7 bmse000779 2 8 bmse000779 2 9 bmse000779 2 10 bmse000779 2 11 bmse000779 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.49 Height bmse000779 2 2 2.37 Height bmse000779 2 3 0.47 Height bmse000779 2 4 2.03 Height bmse000779 2 5 1.23 Height bmse000779 2 6 0.59 Height bmse000779 2 7 1.00 Height bmse000779 2 8 1.04 Height bmse000779 2 9 0.65 Height bmse000779 2 10 1.34 Height bmse000779 2 11 7.20 Height bmse000779 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 168.8551 bmse000779 2 2 1 160.0099 bmse000779 2 3 1 151.0167 bmse000779 2 4 1 133.3990 bmse000779 2 5 1 111.5703 bmse000779 2 6 1 110.3550 bmse000779 2 7 1 98.5108 bmse000779 2 8 1 56.8516 bmse000779 2 9 1 53.6086 bmse000779 2 10 1 36.8403 bmse000779 2 11 1 9.6491 bmse000779 2 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 bmse000779 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000779 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000779 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000779 3 2 bmse000779 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 132.944 bmse000779 3 2 1 98.062 bmse000779 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 132.944 1 1 1 1 C8 bmse000779 3 1 1 132.944 1 1 1 1 C9 bmse000779 3 2 1 98.062 1 1 1 1 C8 bmse000779 3 2 1 98.062 1 1 1 1 C9 bmse000779 3 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 bmse000779 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000779 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000779 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000779 4 2 bmse000779 4 3 bmse000779 4 4 bmse000779 4 5 bmse000779 4 6 bmse000779 4 7 bmse000779 4 8 bmse000779 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.211 positive bmse000779 4 2 1 98.326 positive bmse000779 4 3 1 56.676 positive bmse000779 4 4 1 56.631 positive bmse000779 4 5 1 53.413 negative bmse000779 4 6 1 49.267 negative bmse000779 4 7 1 36.656 negative bmse000779 4 8 1 9.463 positive bmse000779 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 133.211 1 1 1 1 C8 bmse000779 4 1 1 133.211 1 1 1 1 C9 bmse000779 4 2 1 98.326 1 1 1 1 C8 bmse000779 4 2 1 98.326 1 1 1 1 C9 bmse000779 4 3 1 56.676 1 1 1 1 C3 bmse000779 4 4 1 56.631 1 1 1 1 C3 bmse000779 4 5 1 53.413 1 1 1 1 C7 bmse000779 4 6 1 49.267 1 1 1 1 C4 bmse000779 4 6 1 49.267 1 1 1 1 C5 bmse000779 4 7 1 36.656 1 1 1 1 C6 bmse000779 4 8 1 9.463 1 1 1 1 C1 bmse000779 4 8 1 9.463 1 1 1 1 C2 bmse000779 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000779 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000779 5 2 C 13 'Full C' 18854.049891114 bmse000779 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000779 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000779 5 2 bmse000779 5 3 bmse000779 5 4 bmse000779 5 5 bmse000779 5 6 bmse000779 5 7 bmse000779 5 8 bmse000779 5 9 bmse000779 5 10 bmse000779 5 11 bmse000779 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.962 1JCH bmse000779 5 1 2 133.048 1JCH bmse000779 5 2 1 6.656 1JCH bmse000779 5 2 2 98.146 1JCH bmse000779 5 3 1 4.071 1JCH bmse000779 5 3 2 56.602 1JCH bmse000779 5 4 1 3.443 1JCH bmse000779 5 4 2 53.347 1JCH bmse000779 5 5 1 3.386 1JCH bmse000779 5 5 2 49.082 1JCH bmse000779 5 6 1 3.874 1JCH bmse000779 5 6 2 36.533 1JCH bmse000779 5 7 1 1.465 1JCH bmse000779 5 7 2 9.376 1JCH bmse000779 5 8 1 1.473 LR bmse000779 5 8 2 49.079 LR bmse000779 5 9 1 3.386 LR bmse000779 5 9 2 9.529 LR bmse000779 5 10 1 3.441 LR bmse000779 5 10 2 36.513 LR bmse000779 5 11 1 3.874 LR bmse000779 5 11 2 53.406 LR bmse000779 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.962 1 1 1 1 H38 bmse000779 5 1 1 7.962 1 1 1 1 H39 bmse000779 5 1 2 133.048 1 1 1 1 C8 bmse000779 5 1 2 133.048 1 1 1 1 C9 bmse000779 5 2 1 6.656 1 1 1 1 H38 bmse000779 5 2 1 6.656 1 1 1 1 H39 bmse000779 5 2 2 98.146 1 1 1 1 C8 bmse000779 5 2 2 98.146 1 1 1 1 C9 bmse000779 5 3 1 4.071 1 1 1 1 H28 bmse000779 5 3 1 4.071 1 1 1 1 H29 bmse000779 5 3 1 4.071 1 1 1 1 H27 bmse000779 5 3 2 56.602 1 1 1 1 C3 bmse000779 5 4 1 3.443 1 1 1 1 H36 bmse000779 5 4 1 3.443 1 1 1 1 H37 bmse000779 5 4 2 53.347 1 1 1 1 C7 bmse000779 5 5 1 3.386 1 1 1 1 H30 bmse000779 5 5 1 3.386 1 1 1 1 H31 bmse000779 5 5 1 3.386 1 1 1 1 H32 bmse000779 5 5 1 3.386 1 1 1 1 H33 bmse000779 5 5 2 49.082 1 1 1 1 C4 bmse000779 5 5 2 49.082 1 1 1 1 C5 bmse000779 5 6 1 3.874 1 1 1 1 H34 bmse000779 5 6 1 3.874 1 1 1 1 H35 bmse000779 5 6 2 36.533 1 1 1 1 C6 bmse000779 5 7 1 1.465 1 1 1 1 H23 bmse000779 5 7 1 1.465 1 1 1 1 H26 bmse000779 5 7 1 1.465 1 1 1 1 H25 bmse000779 5 7 1 1.465 1 1 1 1 H24 bmse000779 5 7 1 1.465 1 1 1 1 H22 bmse000779 5 7 1 1.465 1 1 1 1 H21 bmse000779 5 7 2 9.376 1 1 1 1 C1 bmse000779 5 7 2 9.376 1 1 1 1 C2 bmse000779 5 8 1 1.473 1 1 1 1 H23 bmse000779 5 8 1 1.473 1 1 1 1 H26 bmse000779 5 8 1 1.473 1 1 1 1 H25 bmse000779 5 8 1 1.473 1 1 1 1 H24 bmse000779 5 8 1 1.473 1 1 1 1 H22 bmse000779 5 8 1 1.473 1 1 1 1 H21 bmse000779 5 8 2 49.079 1 1 1 1 C4 bmse000779 5 8 2 49.079 1 1 1 1 C5 bmse000779 5 9 1 3.386 1 1 1 1 H30 bmse000779 5 9 1 3.386 1 1 1 1 H31 bmse000779 5 9 1 3.386 1 1 1 1 H32 bmse000779 5 9 1 3.386 1 1 1 1 H33 bmse000779 5 9 2 9.529 1 1 1 1 C1 bmse000779 5 9 2 9.529 1 1 1 1 C2 bmse000779 5 10 1 3.441 1 1 1 1 H36 bmse000779 5 10 1 3.441 1 1 1 1 H37 bmse000779 5 10 2 36.513 1 1 1 1 C6 bmse000779 5 11 1 3.874 1 1 1 1 H34 bmse000779 5 11 1 3.874 1 1 1 1 H35 bmse000779 5 11 2 53.406 1 1 1 1 C7 bmse000779 5 stop_ save_