data_bmst000185 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000185 _Entry.Title L-ascorbate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _Entry.Details ? _Entry.BMRB_internal_directory_name L-ascorbate 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 William Westler M. ? bmst000185 2 John Markley L. ? bmst000185 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolics "Madison Metabolomics Consortium" MMC bmst000185 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000185 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "theoretical chemical shifts" 1 bmst000185 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original theoretical calculations from NMRFAM" bmst000185 2 2008-11-18 2008-11-18 update BMRB "updated the file to match latest NMR STAR dictionary" bmst000185 3 2008-11-25 2008-11-25 update BMRB "fixed enumerations: N should be no" bmst000185 4 2010-09-16 2010-09-16 update BMRB "Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts" bmst000185 5 2011-09-14 2011-09-14 update BMRB "Partially brought up to date with latest Dictionary" bmst000185 stop_ save_ save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000185 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 18940862 _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. ? bmst000185 1 2 T. Barrett T. ? ? bmst000185 1 3 D. Benson D. A. ? bmst000185 1 4 S. Bryant S. H. ? bmst000185 1 5 K. Canese K. ? ? bmst000185 1 6 V. Chetvenin V. ? ? bmst000185 1 7 D. Church D. M. ? bmst000185 1 8 M. DiCuccio M. ? ? bmst000185 1 9 R. Edgar R. ? ? bmst000185 1 10 S. Federhen S. ? ? bmst000185 1 11 L. Geer L. Y. ? bmst000185 1 12 W. Helmberg W. ? ? bmst000185 1 13 Y. Kapustin Y. ? ? bmst000185 1 14 D. Kenton D. L. ? bmst000185 1 15 O. Khovayko O. ? ? bmst000185 1 16 D. Lipman D. J. ? bmst000185 1 17 T. Madden T. L. ? bmst000185 1 18 D. Maglott D. R. ? bmst000185 1 19 J. Ostell J. ? ? bmst000185 1 20 K. Pruitt K. D. ? bmst000185 1 21 G. Schuler G. D. ? bmst000185 1 22 L. Schriml L. M. ? bmst000185 1 23 E. Sequeira E. ? ? bmst000185 1 24 S. Sherry S. T. ? bmst000185 1 25 K. Sirotkin K. ? ? bmst000185 1 26 A. Souvorov A. ? ? bmst000185 1 27 G. Starchenko G. ? ? bmst000185 1 28 T. Suzek T. O. ? bmst000185 1 29 R. Tatusov R. ? ? bmst000185 1 30 T. Tatusova T. A. ? bmst000185 1 31 L. Bagner L. ? ? bmst000185 1 32 E. Yaschenko E. ? ? bmst000185 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000185 _Assembly.ID 1 _Assembly.Name ASSEMBLY_NAME _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 ENT_NAME 1 $L-ascorbate yes native no no ? ? ? bmst000185 1 stop_ save_ save_L-ascorbate _Entity.Sf_category entity _Entity.Sf_framecode L-ascorbate _Entity.Entry_ID bmst000185 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '(+)-Sodium L-ascorbate' _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 bmst000185 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmst000185 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '(+)-Sodium L-ascorbate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H8 O6' _Chem_comp.Formula_weight 176.1241200000 _Chem_comp.Formula_mono_iso_wt_nat 176.032087989 _Chem_comp.Formula_mono_iso_wt_13C 182.052217016 _Chem_comp.Formula_mono_iso_wt_15N 176.032087989 _Chem_comp.Formula_mono_iso_wt_13C_15N 182.052217016 _Chem_comp.Image_file_name standards/L-ascorbate/lit/148575.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L-ascorbate/lit/148575.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Cereon synonym bmst000185 1 Cescorbat synonym bmst000185 1 "Caswell No. 061B" synonym bmst000185 1 "Natrascorb injectable" synonym bmst000185 1 C-Quin synonym bmst000185 1 "Vicomin C" synonym bmst000185 1 L-Ascorbate synonym bmst000185 1 Cergona synonym bmst000185 1 "L(+)-Ascorbic acid" synonym bmst000185 1 "Planavit C" synonym bmst000185 1 Ferancee synonym bmst000185 1 "Cevitamic acid" synonym bmst000185 1 "Cetane-caps TD" synonym bmst000185 1 Cantaxin synonym bmst000185 1 Tolfrinic synonym bmst000185 1 Ribena synonym bmst000185 1 "Davitamon C" synonym bmst000185 1 Vitacee synonym bmst000185 1 Cevatine synonym bmst000185 1 Adenex synonym bmst000185 1 Testascorbic synonym bmst000185 1 "Cetane-Caps TC" synonym bmst000185 1 "3-Oxo-L-gulofuranolactone (enol form)" synonym bmst000185 1 Cee-vite synonym bmst000185 1 Ascorteal synonym bmst000185 1 Natrascorb synonym bmst000185 1 Scorbacid synonym bmst000185 1 "L-Ascorbic acid" synonym bmst000185 1 "Acido ascorbico [INN-Spanish]" synonym bmst000185 1 Cevimin synonym bmst000185 1 Cebione synonym bmst000185 1 Cebion synonym bmst000185 1 C-Vimin synonym bmst000185 1 Cemill synonym bmst000185 1 "Acidum ascorbicum [INN-Latin]" synonym bmst000185 1 Cenolate synonym bmst000185 1 Vitacimin synonym bmst000185 1 3-Oxo-L-gulofuranolactone synonym bmst000185 1 "L-3-Ketothreohexuronic acid lactone" synonym bmst000185 1 Cipca synonym bmst000185 1 Celaskon synonym bmst000185 1 Vitamisin synonym bmst000185 1 Roscorbic synonym bmst000185 1 Ciamin synonym bmst000185 1 Ascorbate synonym bmst000185 1 Cenetone synonym bmst000185 1 Citriscorb synonym bmst000185 1 Arco-cee synonym bmst000185 1 NCI-C54808 synonym bmst000185 1 "Cee-caps TD" synonym bmst000185 1 Cetemican synonym bmst000185 1 "Hex-2-enonic acid gamma-lactone, L-threo-" synonym bmst000185 1 Ascoltin synonym bmst000185 1 Allercorb synonym bmst000185 1 Xitix synonym bmst000185 1 Concemin synonym bmst000185 1 Cevitex synonym bmst000185 1 Ascorbutina synonym bmst000185 1 Dora-C-500 synonym bmst000185 1 Cegiolan synonym bmst000185 1 C-Level synonym bmst000185 1 Cebicure synonym bmst000185 1 Cemagyl synonym bmst000185 1 Vitace synonym bmst000185 1 "L-Xyloascorbic acid" synonym bmst000185 1 C-Long synonym bmst000185 1 "Antiscorbutic vitamin" synonym bmst000185 1 3-Keto-L-gulofuranolactone synonym bmst000185 1 Duoscorb synonym bmst000185 1 "Vitamin C" synonym bmst000185 1 "Catavin C" synonym bmst000185 1 Cetamid synonym bmst000185 1 "Acidum ascorbinicum" synonym bmst000185 1 C-Span synonym bmst000185 1 Secorbate synonym bmst000185 1 "Ascorbic acid [BAN:INN:JAN]" synonym bmst000185 1 IDO-C synonym bmst000185 1 Cevi-bid synonym bmst000185 1 Celin synonym bmst000185 1 Meri-C synonym bmst000185 1 "Antiscorbic vitamin" synonym bmst000185 1 CE-VI-Sol synonym bmst000185 1 Ascor-B.I.D. synonym bmst000185 1 Chromagen synonym bmst000185 1 Laroscorbine synonym bmst000185 1 Vicelat synonym bmst000185 1 Vitascorbol synonym bmst000185 1 Ce-Mi-Lin synonym bmst000185 1 Ascorbicap synonym bmst000185 1 Proscorbin synonym bmst000185 1 Cebid synonym bmst000185 1 Cortalex synonym bmst000185 1 Stuartinic synonym bmst000185 1 Ascorb synonym bmst000185 1 Vitacin synonym bmst000185 1 Scorbu-C synonym bmst000185 1 Viscorin synonym bmst000185 1 Cevalin synonym bmst000185 1 Ceglion synonym bmst000185 1 Ascorbajen synonym bmst000185 1 "ASCORBIC ACID" synonym bmst000185 1 Colascor synonym bmst000185 1 Cantan synonym bmst000185 1 Viforcit synonym bmst000185 1 Cetane synonym bmst000185 1 Ascorvit synonym bmst000185 1 Redoxon synonym bmst000185 1 "ce lent" synonym bmst000185 1 Cewin synonym bmst000185 1 Liqui-Cee synonym bmst000185 1 Hybrin synonym bmst000185 1 Cevital synonym bmst000185 1 Cevitan synonym bmst000185 1 Cecon synonym bmst000185 1 "Ferrous ascorbate" synonym bmst000185 1 "Kyselina askorbova [Czech]" synonym bmst000185 1 "L-Lyxoascorbic acid" synonym bmst000185 1 Mediatric synonym bmst000185 1 Lemascorb synonym bmst000185 1 Ascorin synonym bmst000185 1 Hicee synonym bmst000185 1 "Ascorbic acid" synonym bmst000185 1 Cevex synonym bmst000185 1 "Acide ascorbique [INN-French]" synonym bmst000185 1 "L-threo-Hex-2-enonic acid, gamma-lactone" synonym bmst000185 1 Cevitamin synonym bmst000185 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 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one IUPAC bmst000185 1 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one IUPAC_TRADITIONAL bmst000185 1 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one IUPAC_CAS bmst000185 1 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one IUPAC_OPENEYE bmst000185 1 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one IUPAC_SYSTEMATIC bmst000185 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O bmst000185 1 Canonical C(C(C1C(=O)C(=C(O1)O)O)O)O bmst000185 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.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 5.9019 -0.2213 0.821 -1.444 -0.707 bmst000185 1 C2 C ? ? ? ? 5.5929 -1.1723 -0.503 -1.754 -0.710 bmst000185 1 C3 C ? ? ? ? 4.5929 -1.1723 -1.230 -0.521 -0.659 bmst000185 1 C4 C ? ? ? ? 4.2839 -0.2213 -0.168 0.590 -0.638 bmst000185 1 C5 C ? ? ? ? 3.3328 0.0877 -0.243 1.468 0.604 bmst000185 1 C6 C ? ? ? ? 3.1249 1.0659 0.801 2.585 0.608 bmst000185 1 O7 O ? ? ? ? 6.8529 0.0877 1.870 -2.261 -0.731 bmst000185 1 O8 O ? ? ? ? 6.1807 -1.9814 -1.079 -2.987 -0.725 bmst000185 1 O9 O ? ? ? ? 4.0051 -1.9814 -2.448 -0.364 -0.628 bmst000185 1 O10 O ? ? ? ? 5.0929 0.3665 1.104 -0.116 -0.700 bmst000185 1 O11 O ? ? ? ? 2.5897 -0.5814 -0.076 0.646 1.742 bmst000185 1 O12 O ? ? ? ? 2.1738 1.3749 0.636 3.256 1.858 bmst000185 1 H13 H ? ? ? ? 4.1587 0.5689 -0.240 1.206 -1.541 bmst000185 1 H14 H ? ? ? ? 3.4617 -0.5187 -1.247 1.923 0.589 bmst000185 1 H15 H ? ? ? ? 3.7445 1.0875 0.638 3.269 -0.239 bmst000185 1 H16 H ? ? ? ? 3.2112 1.6799 1.803 2.144 0.521 bmst000185 1 H17 H ? ? ? ? 6.9819 0.6942 2.678 -1.722 -0.675 bmst000185 1 H18 H ? ? ? ? 6.7973 -1.9165 -2.037 -2.818 -0.658 bmst000185 1 H19 H ? ? ? ? 2.0000 -0.3898 0.054 1.262 2.483 bmst000185 1 H20 H ? ? ? ? 2.0449 1.9814 1.419 3.802 2.021 bmst000185 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 ? bmst000185 1 C2 C2 ? bmst000185 1 C3 C3 ? bmst000185 1 C4 C4 ? bmst000185 1 C5 C5 ? bmst000185 1 C6 C6 ? bmst000185 1 O7 O7 ? bmst000185 1 O8 O8 ? bmst000185 1 O9 O9 ? bmst000185 1 O10 O10 ? bmst000185 1 O11 O11 ? bmst000185 1 O12 O12 ? bmst000185 1 H13 H13 ? bmst000185 1 H14 H14 ? bmst000185 1 H15 H15 ? bmst000185 1 H16 H16 ? bmst000185 1 H17 H17 ? bmst000185 1 H18 H18 ? bmst000185 1 H19 H19 ? bmst000185 1 H20 H20 ? bmst000185 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 DOUB C1 C2 ? bmst000185 1 2 covalent SING C1 O7 ? bmst000185 1 3 covalent SING C1 O10 ? bmst000185 1 4 covalent SING C2 C3 ? bmst000185 1 5 covalent SING C2 O8 ? bmst000185 1 6 covalent SING C3 C4 ? bmst000185 1 7 covalent DOUB C3 O9 ? bmst000185 1 8 covalent SING C4 C5 ? bmst000185 1 9 covalent SING C4 O10 ? bmst000185 1 10 covalent SING C4 H13 ? bmst000185 1 11 covalent SING C5 C6 ? bmst000185 1 12 covalent SING C5 O11 ? bmst000185 1 13 covalent SING C5 H14 ? bmst000185 1 14 covalent SING C6 O12 ? bmst000185 1 15 covalent SING C6 H15 ? bmst000185 1 16 covalent SING C6 H16 ? bmst000185 1 17 covalent SING O7 H17 ? bmst000185 1 18 covalent SING O8 H18 ? bmst000185 1 19 covalent SING O11 H19 ? bmst000185 1 20 covalent SING O12 H20 ? bmst000185 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 148575 sid ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no PubChem 5785 cid ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no PubChem 3372 sid ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no KEGG C00072 "compound ID" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 129940-97-2 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 134-03-2 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 14536-17-5 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 30208-61-8 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 50-81-7 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 50976-75-5 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 56172-55-5 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 56533-05-2 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 57304-74-2 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 57606-40-3 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "CAS Registry" 89924-69-6 "registry number" ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no CHEBI 17208 ? ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no HSDB 818 ? ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no "FEMA No." 2109 ? ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no EINECS 200-066-2 ? ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no NSC 33832 ? ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 no CCRIS 57 ? ? "(+)-Sodium L-ascorbate" ? "matching entry" ? bmst000185 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmst000185 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000185 _Software.ID 1 _Software.Name Gaussian _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Gaussian, Inc." ? http://www.gaussian.com/home.htm bmst000185 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "geometry optimization" bmst000185 1 "chemical shift calculation" bmst000185 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 bmst000185 _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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 na direct ? bmst000185 1 C 13 TMS "methyl carbons" ppm 0.00 na direct ? bmst000185 1 N 15 "ammonia pentamer" nitrogen ppm 0.00 na direct ? bmst000185 1 P 31 "phosphoric acid" phosphorus ppm 0.00 na direct ? bmst000185 1 stop_ save_ save_chem_shifts_calc_type _Chem_shifts_calc_type.Sf_category chem_shifts_calc_type _Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type _Chem_shifts_calc_type.Entry_ID bmst000185 _Chem_shifts_calc_type.ID 1 _Chem_shifts_calc_type.Calculation_level 'Density Functional Theory' _Chem_shifts_calc_type.Quantum_mechanical_method GIAO _Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP _Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g** _Chem_shifts_calc_type.Chem_shift_nucleus ? _Chem_shifts_calc_type.Chem_shift_reference_ID 1 _Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference _Chem_shifts_calc_type.Details ; Theoretical Chemical shift referencing and correction: 1H chemical shifts Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963 13C chemical shifts: Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis of theoretical versus experimental chemical shifts was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85 15N chemical shifts: A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of NH3_5 was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for NH3_5. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of NH3_5 and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088 31P chemical shifts: Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of H3PO4 was used as the reference (0 ppm) to obtain all other chemical shifts. No correction for linear bias or offset was applied to calculated 31P chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of H3PO4. Shift=(H3PO4_shielding - shielding) ; loop_ _Chem_shifts_calc_software.Software_ID _Chem_shifts_calc_software.Software_label _Chem_shifts_calc_software.Entry_ID _Chem_shifts_calc_software.Chem_shifts_calc_type_ID 1 $software_1 bmst000185 1 stop_ save_ save_theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts _Theoretical_chem_shift_list.Entry_ID bmst000185 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Data_file_name L-ascorbate_148575.g03.shifts _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type _Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1 _Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1 _Theoretical_chem_shift_list.Fermi_contact_spin_density_units ? _Theoretical_chem_shift_list.Chem_shift_1H_err ? _Theoretical_chem_shift_list.Chem_shift_2H_err ? _Theoretical_chem_shift_list.Chem_shift_13C_err ? _Theoretical_chem_shift_list.Chem_shift_15N_err ? _Theoretical_chem_shift_list.Chem_shift_19F_err ? _Theoretical_chem_shift_list.Chem_shift_31P_err ? _Theoretical_chem_shift_list.Details ? _Theoretical_chem_shift_list.Text_data_format ? _Theoretical_chem_shift_list.Text_data ? loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Entity_assembly_ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 1 1 1 1 C1 C ? 180.858 ? L-ascorbate ? ? bmst000185 1 2 1 1 1 1 C2 C ? 123.340 ? L-ascorbate ? ? bmst000185 1 3 1 1 1 1 C3 C ? 201.462 ? L-ascorbate ? ? bmst000185 1 4 1 1 1 1 C4 C ? 88.875 ? L-ascorbate ? ? bmst000185 1 5 1 1 1 1 C5 C ? 74.305 ? L-ascorbate ? ? bmst000185 1 6 1 1 1 1 C6 C ? 68.706 ? L-ascorbate ? ? bmst000185 1 7 1 1 1 1 H13 H ? 4.975 ? L-ascorbate ? ? bmst000185 1 8 1 1 1 1 H14 H ? 5.236 ? L-ascorbate ? ? bmst000185 1 9 1 1 1 1 H15 H ? 4.609 ? L-ascorbate ? ? bmst000185 1 10 1 1 1 1 H16 H ? 4.839 ? L-ascorbate ? ? bmst000185 1 11 1 1 1 1 H17 H ? 5.391 ? L-ascorbate ? ? bmst000185 1 12 1 1 1 1 H18 H ? 3.830 ? L-ascorbate ? ? bmst000185 1 13 1 1 1 1 H19 H ? 2.522 ? L-ascorbate ? ? bmst000185 1 14 1 1 1 1 H20 H ? 0.552 ? L-ascorbate ? ? bmst000185 1 stop_ save_ save_conformer_family_coord_set_1 _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1 _Conformer_family_coord_set.Entry_ID bmst000185 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name L-ascorbate_148575_opt.pdb _Conformer_family_coord_set.Details ? loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID 1 $software_1 bmst000185 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 1 1 1 1 1 C1 1 1 C1 C 0.821 -1.444 -0.707 bmst000185 1 1 2 1 1 1 1 C2 1 1 C2 C -0.503 -1.754 -0.710 bmst000185 1 1 3 1 1 1 1 C3 1 1 C3 C -1.230 -0.521 -0.659 bmst000185 1 1 4 1 1 1 1 C4 1 1 C4 C -0.168 0.590 -0.638 bmst000185 1 1 5 1 1 1 1 C5 1 1 C5 C -0.243 1.468 0.604 bmst000185 1 1 6 1 1 1 1 C6 1 1 C6 C 0.801 2.585 0.608 bmst000185 1 1 7 1 1 1 1 O7 1 1 O7 O 1.870 -2.261 -0.731 bmst000185 1 1 8 1 1 1 1 O8 1 1 O8 O -1.079 -2.987 -0.725 bmst000185 1 1 9 1 1 1 1 O9 1 1 O9 O -2.448 -0.364 -0.628 bmst000185 1 1 10 1 1 1 1 O10 1 1 O10 O 1.104 -0.116 -0.700 bmst000185 1 1 11 1 1 1 1 O11 1 1 O11 O -0.076 0.646 1.742 bmst000185 1 1 12 1 1 1 1 O12 1 1 O12 O 0.636 3.256 1.858 bmst000185 1 1 13 1 1 1 1 H13 1 1 H13 H -0.240 1.206 -1.541 bmst000185 1 1 14 1 1 1 1 H14 1 1 H14 H -1.247 1.923 0.589 bmst000185 1 1 15 1 1 1 1 H15 1 1 H15 H 0.638 3.269 -0.239 bmst000185 1 1 16 1 1 1 1 H16 1 1 H16 H 1.803 2.144 0.521 bmst000185 1 1 17 1 1 1 1 H17 1 1 H17 H 2.678 -1.722 -0.675 bmst000185 1 1 18 1 1 1 1 H18 1 1 H18 H -2.037 -2.818 -0.658 bmst000185 1 1 19 1 1 1 1 H19 1 1 H19 H 0.054 1.262 2.483 bmst000185 1 1 20 1 1 1 1 H20 1 1 H20 H 1.419 3.802 2.021 bmst000185 1 stop_ save_