data_bmse000322
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000322
_Entry.Title 3,4-Dihydroxy-L-phenylalanine
_Entry.Version_type update
_Entry.Submission_date 2007-12-21
_Entry.Accession_date 2007-12-21
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2007-12-21
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details ?
_Entry.BMRB_internal_directory_name 3_4_Dihydroxy_L_phenylalanine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Qiu Cui ? ? bmse000322
2 Ian Lewis ? ? bmse000322
3 Francisca Jofre ? ? bmse000322
4 Mark Anderson E. ? bmse000322
5 John Markley L. ? bmse000322
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 bmse000322
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000322
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"13C chemical shifts" 9 bmse000322
"1H chemical shifts" 6 bmse000322
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2007-12-21 2007-12-21 original BMRB "Original spectra from MMC" bmse000322
2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000322
3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000322
4 2008-03-19 2008-03-19 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000322
5 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000322
6 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000322
7 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000322
8 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000322
9 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000322
10 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000322
11 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000322
12 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000322
13 2010-11-30 2010-11-30 update BMRB "Added 2 PDB IDs to Chem_comp_db_link" bmse000322
14 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000322
15 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000322
16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000322
17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000322
18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000322
19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000322
20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000322
21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165122 to database loop" bmse000322
22 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000322
stop_
save_
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000322
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.PubMed_ID 17170002
_Citation.Title 'Database resources of the National Center for Biotechnology Information.'
_Citation.Status published
_Citation.Type internet
_Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/
_Citation.Year 2006
_Citation.Details ?
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. ? bmse000322 1
2 T. Barrett T. ? ? bmse000322 1
3 D. Benson D. A. ? bmse000322 1
4 S. Bryant S. H. ? bmse000322 1
5 K. Canese K. ? ? bmse000322 1
6 V. Chetvenin V. ? ? bmse000322 1
7 D. Church D. M. ? bmse000322 1
8 M. DiCuccio M. ? ? bmse000322 1
9 R. Edgar R. ? ? bmse000322 1
10 S. Federhen S. ? ? bmse000322 1
11 L. Geer L. Y. ? bmse000322 1
12 W. Helmberg W. ? ? bmse000322 1
13 Y. Kapustin Y. ? ? bmse000322 1
14 D. Kenton D. L. ? bmse000322 1
15 O. Khovayko O. ? ? bmse000322 1
16 D. Lipman D. J. ? bmse000322 1
17 T. Madden T. L. ? bmse000322 1
18 D. Maglott D. R. ? bmse000322 1
19 J. Ostell J. ? ? bmse000322 1
20 K. Pruitt K. D. ? bmse000322 1
21 G. Schuler G. D. ? bmse000322 1
22 L. Schriml L. M. ? bmse000322 1
23 E. Sequeira E. ? ? bmse000322 1
24 S. Sherry S. T. ? bmse000322 1
25 K. Sirotkin K. ? ? bmse000322 1
26 A. Souvorov A. ? ? bmse000322 1
27 G. Starchenko G. ? ? bmse000322 1
28 T. Suzek T. O. ? bmse000322 1
29 R. Tatusov R. ? ? bmse000322 1
30 T. Tatusova T. A. ? bmse000322 1
31 L. Bagner L. ? ? bmse000322 1
32 E. Yaschenko E. ? ? bmse000322 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000322
_Assembly.ID 1
_Assembly.Name 3,4-Dihydroxy-L-phenylalanine
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 3,4-Dihydroxy-L-phenylalanine 1 $3,4-Dihydroxy-L-phenylalanine yes native no no . . . bmse000322 1
stop_
save_
save_3,4-Dihydroxy-L-phenylalanine
_Entity.Sf_category entity
_Entity.Sf_framecode 3,4-Dihydroxy-L-phenylalanine
_Entity.Entry_ID bmse000322
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name 3,4-Dihydroxy-L-phenylalanine
_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 bmse000322 1
stop_
save_
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID bmse000322
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $3,4-Dihydroxy-L-phenylalanine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000322 1
stop_
save_
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID bmse000322
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $3,4-Dihydroxy-L-phenylalanine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000322 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse000322
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name 3,4-Dihydroxy-L-phenylalanine
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000322
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code
;
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
;
_Chem_comp.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C9 H11 N O4'
_Chem_comp.Formula_weight 197.18794
_Chem_comp.Formula_mono_iso_wt_nat 197.0688078467
_Chem_comp.Formula_mono_iso_wt_13C 206.0990013869
_Chem_comp.Formula_mono_iso_wt_15N 198.0658427399
_Chem_comp.Formula_mono_iso_wt_13C_15N 207.0960362801
_Chem_comp.Image_file_name standards/3_4_Dihydroxy_L_phenylalanine/lit/6047.png
_Chem_comp.Image_file_format ?
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/3_4_Dihydroxy_L_phenylalanine/lit/6047.mol
_Chem_comp.Struct_file_format ?
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
L-3-Hydroxytyrosine synonym bmse000322 1
Dopar synonym bmse000322 1
L-beta-(3,4-Dihydroxyphenyl)alanine synonym bmse000322 1
Levodopa synonym bmse000322 1
"(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" synonym bmse000322 1
3-(3,4-Dihydroxyphenyl)-L-alanine synonym bmse000322 1
Dihydroxy-L-phenylalanine synonym bmse000322 1
L-DOPA synonym bmse000322 1
3-Hydroxy-L-tyrosine synonym bmse000322 1
L-Dopa synonym bmse000322 1
3,4-DIHYDROXYPHENYLALANINE synonym bmse000322 1
3,4-Dihydroxy-L-phenylalanine synonym bmse000322 1
"Dopar (TN)" synonym bmse000322 1
"Levodopa (JP15/USP)" synonym bmse000322 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
"(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" PUBCHEM_IUPAC_NAME bmse000322 1
"(2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000322 1
"(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000322 1
"(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000322 1
"(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000322 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1=CC(=C(C=C1CC(C(=O)O)N)O)O bmse000322 1
isomeric C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O bmse000322 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O1 O ? ? ? ? 2.5369 -2.1550 bmse000322 1
O2 O ? ? ? ? 6.0010 2.8450 bmse000322 1
O3 O ? ? ? ? 4.2690 -3.1550 bmse000322 1
O4 O ? ? ? ? 4.2690 2.8450 bmse000322 1
N5 N ? ? ? ? 6.0010 0.8450 bmse000322 1
C6 C ? ? ? ? 4.2690 0.8450 bmse000322 1
C7 C ? ? ? ? 5.1350 1.3450 bmse000322 1
C8 C ? ? ? ? 4.2690 -0.1550 bmse000322 1
C9 C ? ? ? ? 3.4030 -0.6550 bmse000322 1
C10 C ? ? ? ? 5.1350 -0.6550 bmse000322 1
C11 C ? ? ? ? 3.4030 -1.6550 bmse000322 1
C12 C ? ? ? ? 5.1350 2.3450 bmse000322 1
C13 C ? ? ? ? 5.1350 -1.6550 bmse000322 1
C14 C ? ? ? ? 4.2690 -2.1550 bmse000322 1
H15 H ? ? ? ? 4.0569 1.4276 bmse000322 1
H16 H ? ? ? ? 3.6584 0.7373 bmse000322 1
H17 H ? ? ? ? 5.1350 0.7250 bmse000322 1
H18 H ? ? ? ? 2.8660 -0.3450 bmse000322 1
H19 H ? ? ? ? 5.6719 -0.3450 bmse000322 1
H20 H ? ? ? ? 5.6719 -1.9650 bmse000322 1
H21 H ? ? ? ? 6.5380 1.1550 bmse000322 1
H22 H ? ? ? ? 6.0010 0.2250 bmse000322 1
H23 H ? ? ? ? 2.0000 -1.8450 bmse000322 1
H24 H ? ? ? ? 6.0010 3.4650 bmse000322 1
H25 H ? ? ? ? 4.8059 -3.4650 bmse000322 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O1 O1 BMRB bmse000322 1
O2 O2 BMRB bmse000322 1
O3 O3 BMRB bmse000322 1
O4 O4 BMRB bmse000322 1
N5 N5 BMRB bmse000322 1
C6 C6 BMRB bmse000322 1
C7 C7 BMRB bmse000322 1
C8 C8 BMRB bmse000322 1
C9 C9 BMRB bmse000322 1
C10 C10 BMRB bmse000322 1
C11 C11 BMRB bmse000322 1
C12 C12 BMRB bmse000322 1
C13 C13 BMRB bmse000322 1
C14 C14 BMRB bmse000322 1
H15 H15 BMRB bmse000322 1
H16 H16 BMRB bmse000322 1
H17 H17 BMRB bmse000322 1
H18 H18 BMRB bmse000322 1
H19 H19 BMRB bmse000322 1
H20 H20 BMRB bmse000322 1
H21 H21 BMRB bmse000322 1
H22 H22 BMRB bmse000322 1
H23 H23 BMRB bmse000322 1
H24 H24 BMRB bmse000322 1
H25 H25 BMRB bmse000322 1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING O1 C11 ? bmse000322 1
2 covalent SING O1 H23 ? bmse000322 1
3 covalent SING O2 C12 ? bmse000322 1
4 covalent SING O2 H24 ? bmse000322 1
5 covalent SING O3 C14 ? bmse000322 1
6 covalent SING O3 H25 ? bmse000322 1
7 covalent DOUB O4 C12 ? bmse000322 1
8 covalent SING C7 N5 ? bmse000322 1
9 covalent SING N5 H21 ? bmse000322 1
10 covalent SING N5 H22 ? bmse000322 1
11 covalent SING C6 C7 ? bmse000322 1
12 covalent SING C6 C8 ? bmse000322 1
13 covalent SING C6 H15 ? bmse000322 1
14 covalent SING C6 H16 ? bmse000322 1
15 covalent SING C7 C12 ? bmse000322 1
16 covalent SING C7 H17 ? bmse000322 1
17 covalent DOUB C8 C9 ? bmse000322 1
18 covalent SING C8 C10 ? bmse000322 1
19 covalent SING C9 C11 ? bmse000322 1
20 covalent SING C9 H18 ? bmse000322 1
21 covalent DOUB C10 C13 ? bmse000322 1
22 covalent SING C10 H19 ? bmse000322 1
23 covalent DOUB C11 C14 ? bmse000322 1
24 covalent SING C13 C14 ? bmse000322 1
25 covalent SING C13 H20 ? bmse000322 1
stop_
loop_
_Chem_comp_db_link.Author_supplied
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_mol_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 85165122 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 6047 cid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 11112155 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 26746620 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 3648 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 24277914 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 15219946 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 29225059 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 7847127 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PubChem 8143351 sid ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no "CAS Registry" 59-92-7 "registry number" ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no "Thomson Pharma" 00036711 ? ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no ChEBI CHEBI:15765 ? ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no ChemSpider 5824 ? ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no KEGG D00059 "compound ID" ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no NCGC NCGC00016270-01 ? ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no Sigma-Aldrich D9628_SIGMA ? ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PDB DAH "Chemical Component" ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 1
no PDB TY3 "Chemical Component" ? 3,4-Dihydroxy-L-phenylalanine ? "matching entry" ? bmse000322 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 bmse000322 1
stop_
save_
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000322
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 3,4-Dihydroxy-L-phenylalanine "natural abundance" 1 $3,4-Dihydroxy-L-phenylalanine ? Solute Saturated ? ? mM ? sigma 3,4-Dihydroxy-L-phenylalanine D9628 bmse000322 1
2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000322 1
3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000322 1
4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000322 1
5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000322 1
stop_
save_
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000322
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.4 ? pH bmse000322 1
temperature 298 ? K bmse000322 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000322
_Software.ID 1
_Software.Name NMRPipe
_Software.Version ?
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000322 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000322 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000322
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Bruker Biospin" ? ? bmse000322 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000322 2
Processing bmse000322 2
"Data analysis" bmse000322 2
"Peak picking" bmse000322 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000322
_Software.ID 3
_Software.Name NMRDraw
_Software.Version 2.3
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000322 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"Data analysis" bmse000322 3
"Peak picking" bmse000322 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID bmse000322
_Software.ID 4
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Acorn NMR Inc." ? ? bmse000322 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"Data analysis" bmse000322 4
"Peak picking" bmse000322 4
stop_
save_
save_Bruker_DMX_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_500
_NMR_spectrometer.Entry_ID bmse000322
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000322
_Experiment_list.ID 1
_Experiment_list.Details ?
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000322 1
2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000322 1
3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000322 1
4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000322 1
5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000322 1
6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000322 1
7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000322 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/1H/* "Time-domain (raw spectral data)" ? bmse000322 1
1 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/spectra_png/1H.png "Spectral image" ? bmse000322 1
2 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000322 1
2 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000322 1
3 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/13C/* "Time-domain (raw spectral data)" ? bmse000322 1
3 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/spectra_png/13C.png "Spectral image" ? bmse000322 1
4 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000322 1
4 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/spectra_png/DEPT_90.png "Spectral image" ? bmse000322 1
5 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000322 1
5 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/spectra_png/DEPT_135.png "Spectral image" ? bmse000322 1
6 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000322 1
6 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000322 1
7 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000322 1
7 standards/3_4_Dihydroxy_L_phenylalanine/nmr/bmse000322/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000322 1
stop_
save_
save_chem_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference
_Chem_shift_reference.Entry_ID bmse000322
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details ?
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000322 1
C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000322 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# Index Value Definition #
# #
# 1 Unique (geminal atoms and geminal methyl #
# groups with identical chemical shifts #
# are assumed to be assigned to #
# stereospecific atoms) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 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) #
# 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 bmse000322
_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
_Assigned_chem_shift_list.Chem_shift_1H_err ?
_Assigned_chem_shift_list.Chem_shift_13C_err ?
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
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 bmse000322 1
2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000322 1
3 "1D 13C" 1 $sample_1 bmse000322 1
4 "1D DEPT90" 1 $sample_1 bmse000322 1
5 "1D DEPT135" 1 $sample_1 bmse000322 1
6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000322 1
7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000322 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_2 ? ? bmse000322 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.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C6 C 13 38.332 ? ? 1 ? ? ? C6 ? bmse000322 1
2 1 1 1 C7 C 13 58.691 ? ? 1 ? ? ? C7 ? bmse000322 1
3 1 1 1 C8 C 13 130.253 ? ? 1 ? ? ? C8 ? bmse000322 1
4 1 1 1 C9 C 13 119.696 ? ? 1 ? ? ? C9 ? bmse000322 1
5 1 1 1 C10 C 13 124.446 ? ? 1 ? ? ? C10 ? bmse000322 1
6 1 1 1 C11 C 13 147.059 ? ? 1 ? ? ? C11 ? bmse000322 1
7 1 1 1 C12 C 13 176.853 ? ? 1 ? ? ? C12 ? bmse000322 1
8 1 1 1 C13 C 13 119.244 ? ? 1 ? ? ? C13 ? bmse000322 1
9 1 1 1 C14 C 13 146.181 ? ? 1 ? ? ? C14 ? bmse000322 1
10 1 1 1 H15 H 1 3.145 ? ? 2 ? ? ? H15 ? bmse000322 1
11 1 1 1 H16 H 1 2.984 ? ? 2 ? ? ? H16 ? bmse000322 1
12 1 1 1 H17 H 1 3.912 ? ? 1 ? ? ? H17 ? bmse000322 1
13 1 1 1 H18 H 1 6.818 ? ? 1 ? ? ? H18 ? bmse000322 1
14 1 1 1 H19 H 1 6.719 ? ? 1 ? ? ? H19 ? bmse000322 1
15 1 1 1 H20 H 1 6.887 ? ? 1 ? ? ? H20 ? bmse000322 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 10 bmse000322 1
1 11 bmse000322 1
stop_
save_
save_spectral_peak_1H
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H
_Spectral_peak_list.Entry_ID bmse000322
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000322 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 ? ? bmse000322 1
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000322 1
2 ? ? bmse000322 1
3 ? ? bmse000322 1
4 ? ? bmse000322 1
5 ? ? bmse000322 1
6 ? ? bmse000322 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 ? integration bmse000322 1
2 1 ? integration bmse000322 1
3 1 ? integration bmse000322 1
4 1 ? integration bmse000322 1
5 1 ? integration bmse000322 1
6 1 ? integration bmse000322 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 6.887 ? d bmse000322 1
2 1 6.818 ? s bmse000322 1
3 1 6.719 ? d bmse000322 1
4 1 3.912 ? t bmse000322 1
5 1 3.145 ? d bmse000322 1
6 1 2.984 ? d bmse000322 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 6.887 ? ? ? 1 1 1 H20 ? bmse000322 1
2 1 ? ? 6.818 ? ? ? 1 1 1 H18 ? bmse000322 1
3 1 ? ? 6.719 ? ? ? 1 1 1 H19 ? bmse000322 1
4 1 ? ? 3.912 ? ? ? 1 1 1 H17 ? bmse000322 1
5 1 ? ? 3.145 ? ? ? 1 1 1 H15 ? bmse000322 1
5 1 ? ? 3.145 ? ? ? 1 1 1 H16 ? bmse000322 1
6 1 ? ? 2.984 ? ? ? 1 1 1 H15 ? bmse000322 1
6 1 ? ? 2.984 ? ? ? 1 1 1 H16 ? bmse000322 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000322 1
2 ? ? bmse000322 1
3 ? ? bmse000322 1
4 ? ? bmse000322 1
5 ? ? bmse000322 1
6 ? ? bmse000322 1
7 ? ? bmse000322 1
8 ? ? bmse000322 1
9 ? ? bmse000322 1
10 ? ? bmse000322 1
11 ? ? bmse000322 1
12 ? ? bmse000322 1
13 ? ? bmse000322 1
14 ? ? bmse000322 1
15 ? ? bmse000322 1
16 ? ? bmse000322 1
17 ? ? bmse000322 1
18 ? ? bmse000322 1
19 ? ? bmse000322 1
20 ? ? bmse000322 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 66.586 ? Height bmse000322 1
2 83.028 ? Height bmse000322 1
3 84.560 ? Height bmse000322 1
4 86.753 ? Height bmse000322 1
5 56.143 ? Height bmse000322 1
6 53.620 ? Height bmse000322 1
7 48.196 ? Height bmse000322 1
8 44.904 ? Height bmse000322 1
9 38.749 ? Height bmse000322 1
10 47.040 ? Height bmse000322 1
11 49.372 ? Height bmse000322 1
12 41.355 ? Height bmse000322 1
13 34.937 ? Height bmse000322 1
14 34.026 ? Height bmse000322 1
15 49.947 ? Height bmse000322 1
16 47.489 ? Height bmse000322 1
17 48.248 ? Height bmse000322 1
18 48.372 ? Height bmse000322 1
19 35.979 ? Height bmse000322 1
20 33.756 ? Height bmse000322 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 6.894 ? bmse000322 1
2 1 6.878 ? bmse000322 1
3 1 6.820 ? bmse000322 1
4 1 6.817 ? bmse000322 1
5 1 6.730 ? bmse000322 1
6 1 6.727 ? bmse000322 1
7 1 6.714 ? bmse000322 1
8 1 6.710 ? bmse000322 1
9 1 3.925 ? bmse000322 1
10 1 3.914 ? bmse000322 1
11 1 3.910 ? bmse000322 1
12 1 3.899 ? bmse000322 1
13 1 3.163 ? bmse000322 1
14 1 3.153 ? bmse000322 1
15 1 3.134 ? bmse000322 1
16 1 3.124 ? bmse000322 1
17 1 3.006 ? bmse000322 1
18 1 2.992 ? bmse000322 1
19 1 2.978 ? bmse000322 1
20 1 2.962 ? bmse000322 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 bmse000322
_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
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 27777.7777777778 ? ? bmse000322 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 ? ? bmse000322 2
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000322 2
2 ? ? bmse000322 2
3 ? ? bmse000322 2
4 ? ? bmse000322 2
5 ? ? bmse000322 2
6 ? ? bmse000322 2
7 ? ? bmse000322 2
8 ? ? bmse000322 2
9 ? ? bmse000322 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 176.853 ? s bmse000322 2
2 1 147.059 ? s bmse000322 2
3 1 146.181 ? s bmse000322 2
4 1 130.253 ? s bmse000322 2
5 1 124.446 ? s bmse000322 2
6 1 119.696 ? s bmse000322 2
7 1 119.244 ? s bmse000322 2
8 1 58.691 ? s bmse000322 2
9 1 38.332 ? s bmse000322 2
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 176.853 ? ? ? 1 1 1 C12 ? bmse000322 2
2 1 ? ? 147.059 ? ? ? 1 1 1 C11 ? bmse000322 2
3 1 ? ? 146.181 ? ? ? 1 1 1 C14 ? bmse000322 2
4 1 ? ? 130.253 ? ? ? 1 1 1 C8 ? bmse000322 2
5 1 ? ? 124.446 ? ? ? 1 1 1 C10 ? bmse000322 2
6 1 ? ? 119.696 ? ? ? 1 1 1 C9 ? bmse000322 2
7 1 ? ? 119.244 ? ? ? 1 1 1 C13 ? bmse000322 2
8 1 ? ? 58.691 ? ? ? 1 1 1 C7 ? bmse000322 2
9 1 ? ? 38.332 ? ? ? 1 1 1 C6 ? bmse000322 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000322 2
2 ? ? bmse000322 2
3 ? ? bmse000322 2
4 ? ? bmse000322 2
5 ? ? bmse000322 2
6 ? ? bmse000322 2
7 ? ? bmse000322 2
8 ? ? bmse000322 2
9 ? ? bmse000322 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 60.850 ? Height bmse000322 2
2 61.530 ? Height bmse000322 2
3 54.350 ? Height bmse000322 2
4 74.741 ? Height bmse000322 2
5 74.228 ? Height bmse000322 2
6 78.572 ? Height bmse000322 2
7 79.985 ? Height bmse000322 2
8 92.815 ? Height bmse000322 2
9 81.372 ? Height bmse000322 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 176.860 ? bmse000322 2
2 1 147.071 ? bmse000322 2
3 1 146.186 ? bmse000322 2
4 1 130.267 ? bmse000322 2
5 1 124.457 ? bmse000322 2
6 1 119.710 ? bmse000322 2
7 1 119.259 ? bmse000322 2
8 1 58.717 ? bmse000322 2
9 1 38.360 ? bmse000322 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 bmse000322
_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
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 27662.5172890733 ? ? bmse000322 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 ? ? bmse000322 3
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000322 3
2 ? ? bmse000322 3
3 ? ? bmse000322 3
4 ? ? bmse000322 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 124.44 ? s bmse000322 3
2 1 119.685 ? s bmse000322 3
3 1 119.235 ? s bmse000322 3
4 1 58.69 ? s bmse000322 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 124.44 ? ? ? 1 1 1 C10 ? bmse000322 3
2 1 ? ? 119.685 ? ? ? 1 1 1 C9 ? bmse000322 3
3 1 ? ? 119.235 ? ? ? 1 1 1 C13 ? bmse000322 3
4 1 ? ? 58.69 ? ? ? 1 1 1 C7 ? bmse000322 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 bmse000322
_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
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 27662.5172890733 ? ? bmse000322 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 ? ? bmse000322 4
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000322 4
2 ? ? bmse000322 4
3 ? ? bmse000322 4
4 ? ? bmse000322 4
5 ? ? bmse000322 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 124.44 ? positive ? s bmse000322 4
2 1 119.685 ? positive ? s bmse000322 4
3 1 119.235 ? positive ? s bmse000322 4
4 1 58.69 ? positive ? s bmse000322 4
5 1 38.331 ? negative ? s bmse000322 4
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 124.44 ? ? ? 1 1 1 C10 ? bmse000322 4
2 1 ? ? 119.685 ? ? ? 1 1 1 C9 ? bmse000322 4
3 1 ? ? 119.235 ? ? ? 1 1 1 C13 ? bmse000322 4
4 1 ? ? 58.69 ? ? ? 1 1 1 C7 ? bmse000322 4
5 1 ? ? 38.331 ? ? ? 1 1 1 C6 ? bmse000322 4
stop_
save_
save_spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Entry_ID bmse000322
_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
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000322 5
2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000322 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000322 5
3 $software_3 ? ? bmse000322 5
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000322 5
2 ? ? bmse000322 5
3 ? ? bmse000322 5
4 ? ? bmse000322 5
5 ? ? bmse000322 5
6 ? ? bmse000322 5
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 6.735 ? ? bmse000322 5
1 2 124.204 ? ? bmse000322 5
2 1 6.833 ? ? bmse000322 5
2 2 119.66 ? ? bmse000322 5
3 1 6.9 ? ? bmse000322 5
3 2 118.995 ? ? bmse000322 5
4 1 3.925 ? ? bmse000322 5
4 2 58.277 ? ? bmse000322 5
5 1 3.158 ? ? bmse000322 5
5 2 38.047 ? ? bmse000322 5
6 1 3.006 ? ? bmse000322 5
6 2 38.047 ? ? bmse000322 5
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 6.735 ? ? ? 1 1 1 H19 ? bmse000322 5
1 2 ? ? 124.204 ? ? ? 1 1 1 C10 "Long range coupling with peak(s) to c13" bmse000322 5
2 1 ? ? 6.833 ? ? ? 1 1 1 H18 ? bmse000322 5
2 2 ? ? 119.66 ? ? ? 1 1 1 C9 ? bmse000322 5
3 1 ? ? 6.9 ? ? ? 1 1 1 H20 ? bmse000322 5
3 2 ? ? 118.995 ? ? ? 1 1 1 C13 ? bmse000322 5
4 1 ? ? 3.925 ? ? ? 1 1 1 H17 ? bmse000322 5
4 2 ? ? 58.277 ? ? ? 1 1 1 C7 "Long range coupling with peak(s) to c6" bmse000322 5
5 1 ? ? 3.158 ? ? ? 1 1 1 H15 ? bmse000322 5
5 1 ? ? 3.158 ? ? ? 1 1 1 H16 ? bmse000322 5
5 2 ? ? 38.047 ? ? ? 1 1 1 C6 ? bmse000322 5
6 1 ? ? 3.006 ? ? ? 1 1 1 H15 ? bmse000322 5
6 1 ? ? 3.006 ? ? ? 1 1 1 H16 ? bmse000322 5
6 2 ? ? 38.047 ? ? ? 1 1 1 C6 ? bmse000322 5
stop_
save_