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_