data_bmst000300 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000300 _Entry.Title amygdalin _Entry.Version_type update _Entry.Submission_date 2007-01-05 _Entry.Accession_date 2007-01-05 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2007-01-05 _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 amygdalin 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. ? bmst000300 2 John Markley L. ? bmst000300 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 bmst000300 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000300 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000300 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 . . 2007-01-05 2007-01-05 original BMRB 'Original theoretical calculations from NMRFAM' bmst000300 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000300 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000300 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000300 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000300 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000300 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Format _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 . . amygdalin_10523_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000300 2 . . amygdalin_10523.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000300 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000300 _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. ? bmst000300 1 2 T. Barrett T. ? ? bmst000300 1 3 D. Benson D. A. ? bmst000300 1 4 S. Bryant S. H. ? bmst000300 1 5 K. Canese K. ? ? bmst000300 1 6 V. Chetvenin V. ? ? bmst000300 1 7 D. Church D. M. ? bmst000300 1 8 M. DiCuccio M. ? ? bmst000300 1 9 R. Edgar R. ? ? bmst000300 1 10 S. Federhen S. ? ? bmst000300 1 11 L. Geer L. Y. ? bmst000300 1 12 W. Helmberg W. ? ? bmst000300 1 13 Y. Kapustin Y. ? ? bmst000300 1 14 D. Kenton D. L. ? bmst000300 1 15 O. Khovayko O. ? ? bmst000300 1 16 D. Lipman D. J. ? bmst000300 1 17 T. Madden T. L. ? bmst000300 1 18 D. Maglott D. R. ? bmst000300 1 19 J. Ostell J. ? ? bmst000300 1 20 K. Pruitt K. D. ? bmst000300 1 21 G. Schuler G. D. ? bmst000300 1 22 L. Schriml L. M. ? bmst000300 1 23 E. Sequeira E. ? ? bmst000300 1 24 S. Sherry S. T. ? bmst000300 1 25 K. Sirotkin K. ? ? bmst000300 1 26 A. Souvorov A. ? ? bmst000300 1 27 G. Starchenko G. ? ? bmst000300 1 28 T. Suzek T. O. ? bmst000300 1 29 R. Tatusov R. ? ? bmst000300 1 30 T. Tatusova T. A. ? bmst000300 1 31 L. Bagner L. ? ? bmst000300 1 32 E. Yaschenko E. ? ? bmst000300 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000300 _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 $amygdalin yes native no no ? ? ? bmst000300 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amygdalin _Entity.Sf_category entity _Entity.Sf_framecode amygdalin _Entity.Entry_ID bmst000300 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Amygdalin _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 bmst000300 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 bmst000300 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Amygdalin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/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 'C20 H27 N O11' _Chem_comp.Formula_weight 457.4284800000 _Chem_comp.Formula_mono_iso_wt_nat 457.158410715 _Chem_comp.Formula_mono_iso_wt_13C 477.225507471 _Chem_comp.Formula_mono_iso_wt_15N 458.155445608 _Chem_comp.Formula_mono_iso_wt_13C_15N 477.225507471 _Chem_comp.Image_file_name bmst000300.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000300.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 Amygdalin synonym bmst000300 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-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-acetonitrile ; IUPAC bmst000300 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_TRADITIONAL bmst000300 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_CAS bmst000300 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_OPENEYE bmst000300 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ethanenitrile ; IUPAC_SYSTEMATIC bmst000300 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric ; C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O ; bmst000300 1 Canonical C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O bmst000300 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.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 12.9292 2.0000 0.793 -4.975 -0.919 1 bmst000300 1 C2 C ? ? ? ? 12.0632 2.5000 2.141 -5.119 -0.582 2 bmst000300 1 C3 C ? ? ? ? 12.9292 1.0000 0.245 -3.701 -1.070 3 bmst000300 1 C4 C ? ? ? ? 11.1972 2.0000 2.941 -3.992 -0.400 4 bmst000300 1 C5 C ? ? ? ? 12.0632 0.5000 1.045 -2.571 -0.890 5 bmst000300 1 C6 C ? ? ? ? 3.4030 0.5000 -5.100 2.490 -0.567 6 bmst000300 1 C7 C ? ? ? ? 6.8671 -0.5000 -0.383 1.573 0.869 7 bmst000300 1 C8 C ? ? ? ? 9.4651 1.0000 4.599 -1.596 -0.874 8 bmst000300 1 C9 C ? ? ? ? 11.1972 1.0000 2.398 -2.711 -0.559 9 bmst000300 1 C10 C ? ? ? ? 4.2690 1.0000 -3.799 2.490 -1.348 10 bmst000300 1 C11 C ? ? ? ? 7.7331 -1.0000 0.314 0.536 1.727 11 bmst000300 1 C12 C ? ? ? ? 4.2690 2.0000 -3.954 1.904 -2.761 12 bmst000300 1 C13 C ? ? ? ? 7.7331 -2.0000 0.580 1.038 3.155 13 bmst000300 1 C14 C ? ? ? ? 5.1350 2.5000 -2.589 1.856 -3.445 14 bmst000300 1 C15 C ? ? ? ? 8.5991 -2.5000 1.368 -0.019 3.930 15 bmst000300 1 C16 C ? ? ? ? 6.0010 2.0000 -1.569 1.121 -2.586 16 bmst000300 1 C17 C ? ? ? ? 9.4651 -2.0000 2.630 -0.431 3.179 17 bmst000300 1 C18 C ? ? ? ? 6.0010 1.0000 -1.550 1.742 -1.189 18 bmst000300 1 C19 C ? ? ? ? 9.4651 -1.0000 2.237 -0.851 1.762 19 bmst000300 1 C20 C ? ? ? ? 10.3312 0.5000 3.238 -1.465 -0.326 20 bmst000300 1 N21 N ? ? ? ? 8.5991 1.5000 5.663 -1.706 -1.322 21 bmst000300 1 O22 O ? ? ? ? 2.5369 1.0000 -4.908 3.267 0.608 22 bmst000300 1 O23 O ? ? ? ? 3.4030 2.5000 -4.855 2.709 -3.504 23 bmst000300 1 O24 O ? ? ? ? 6.8671 -2.5000 -0.661 1.302 3.785 24 bmst000300 1 O25 O ? ? ? ? 5.1350 3.5000 -2.775 1.235 -4.712 25 bmst000300 1 O26 O ? ? ? ? 8.5991 -3.5000 1.663 0.532 5.207 26 bmst000300 1 O27 O ? ? ? ? 6.8671 2.5000 -0.310 1.228 -3.238 27 bmst000300 1 O28 O ? ? ? ? 10.3312 -2.5000 3.228 -1.488 3.914 28 bmst000300 1 O29 O ? ? ? ? 5.1350 0.5000 -2.848 1.703 -0.624 29 bmst000300 1 O30 O ? ? ? ? 8.5991 -0.5000 1.568 0.216 1.111 30 bmst000300 1 O31 O ? ? ? ? 6.8671 0.5000 -0.685 0.982 -0.401 31 bmst000300 1 O32 O ? ? ? ? 10.3312 -0.5000 3.420 -1.137 1.069 32 bmst000300 1 H33 H ? ? ? ? 13.4662 2.3100 0.172 -5.855 -1.064 33 bmst000300 1 H34 H ? ? ? ? 12.0632 3.1200 2.572 -6.110 -0.467 34 bmst000300 1 H35 H ? ? ? ? 13.4662 0.6900 -0.804 -3.584 -1.327 35 bmst000300 1 H36 H ? ? ? ? 10.6603 2.3100 3.993 -4.105 -0.150 36 bmst000300 1 H37 H ? ? ? ? 12.0632 -0.1200 0.613 -1.577 -0.987 37 bmst000300 1 H38 H ? ? ? ? 3.0044 0.0251 -5.365 1.449 -0.328 38 bmst000300 1 H39 H ? ? ? ? 3.8015 0.0251 -5.885 2.910 -1.213 39 bmst000300 1 H40 H ? ? ? ? 6.2565 -0.3923 0.271 2.445 0.727 40 bmst000300 1 H41 H ? ? ? ? 6.6550 -1.0826 -1.304 1.888 1.369 41 bmst000300 1 H42 H ? ? ? ? 4.2690 0.3800 -3.446 3.530 -1.429 42 bmst000300 1 H43 H ? ? ? ? 7.7331 -0.3800 -0.319 -0.363 1.774 43 bmst000300 1 H44 H ? ? ? ? 4.2690 2.6200 -4.333 0.872 -2.674 44 bmst000300 1 H45 H ? ? ? ? 7.7331 -2.6200 1.195 1.952 3.098 45 bmst000300 1 H46 H ? ? ? ? 5.6719 2.8100 -2.239 2.893 -3.582 46 bmst000300 1 H47 H ? ? ? ? 8.0622 -2.8100 0.728 -0.910 4.041 47 bmst000300 1 H48 H ? ? ? ? 6.5380 1.6900 -1.873 0.069 -2.477 48 bmst000300 1 H49 H ? ? ? ? 10.0021 -1.6900 3.307 0.432 3.096 49 bmst000300 1 H50 H ? ? ? ? 6.5380 1.3100 -1.200 2.790 -1.246 50 bmst000300 1 H51 H ? ? ? ? 10.0021 -1.3100 1.580 -1.736 1.791 51 bmst000300 1 H52 H ? ? ? ? 10.8681 0.1900 2.758 -0.611 -0.817 52 bmst000300 1 H53 H ? ? ? ? 2.0000 0.6900 -5.731 3.240 1.117 53 bmst000300 1 H54 H ? ? ? ? 3.4030 3.1200 -4.771 2.419 -4.428 54 bmst000300 1 H55 H ? ? ? ? 6.3301 -2.1900 -0.460 1.453 4.724 55 bmst000300 1 H56 H ? ? ? ? 4.5981 3.8100 -1.899 1.186 -5.130 56 bmst000300 1 H57 H ? ? ? ? 8.0622 -3.8100 2.199 -0.127 5.677 57 bmst000300 1 H58 H ? ? ? ? 6.8671 3.1200 0.346 0.825 -2.646 58 bmst000300 1 H59 H ? ? ? ? 10.8681 -2.1900 4.042 -1.737 3.446 59 bmst000300 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 ? bmst000300 1 C2 C2 ? bmst000300 1 C3 C3 ? bmst000300 1 C4 C4 ? bmst000300 1 C5 C5 ? bmst000300 1 C6 C6 ? bmst000300 1 C7 C7 ? bmst000300 1 C8 C8 ? bmst000300 1 C9 C9 ? bmst000300 1 C10 C10 ? bmst000300 1 C11 C11 ? bmst000300 1 C12 C12 ? bmst000300 1 C13 C13 ? bmst000300 1 C14 C14 ? bmst000300 1 C15 C15 ? bmst000300 1 C16 C16 ? bmst000300 1 C17 C17 ? bmst000300 1 C18 C18 ? bmst000300 1 C19 C19 ? bmst000300 1 C20 C20 ? bmst000300 1 N21 N21 ? bmst000300 1 O22 O22 ? bmst000300 1 O23 O23 ? bmst000300 1 O24 O24 ? bmst000300 1 O25 O25 ? bmst000300 1 O26 O26 ? bmst000300 1 O27 O27 ? bmst000300 1 O28 O28 ? bmst000300 1 O29 O29 ? bmst000300 1 O30 O30 ? bmst000300 1 O31 O31 ? bmst000300 1 O32 O32 ? bmst000300 1 H33 H33 ? bmst000300 1 H34 H34 ? bmst000300 1 H35 H35 ? bmst000300 1 H36 H36 ? bmst000300 1 H37 H37 ? bmst000300 1 H38 H38 ? bmst000300 1 H39 H39 ? bmst000300 1 H40 H40 ? bmst000300 1 H41 H41 ? bmst000300 1 H42 H42 ? bmst000300 1 H43 H43 ? bmst000300 1 H44 H44 ? bmst000300 1 H45 H45 ? bmst000300 1 H46 H46 ? bmst000300 1 H47 H47 ? bmst000300 1 H48 H48 ? bmst000300 1 H49 H49 ? bmst000300 1 H50 H50 ? bmst000300 1 H51 H51 ? bmst000300 1 H52 H52 ? bmst000300 1 H53 H53 ? bmst000300 1 H54 H54 ? bmst000300 1 H55 H55 ? bmst000300 1 H56 H56 ? bmst000300 1 H57 H57 ? bmst000300 1 H58 H58 ? bmst000300 1 H59 H59 ? bmst000300 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 ? bmst000300 1 2 covalent SING C1 C3 ? bmst000300 1 3 covalent SING C1 H33 ? bmst000300 1 4 covalent SING C2 C4 ? bmst000300 1 5 covalent SING C2 H34 ? bmst000300 1 6 covalent DOUB C3 C5 ? bmst000300 1 7 covalent SING C3 H35 ? bmst000300 1 8 covalent DOUB C4 C9 ? bmst000300 1 9 covalent SING C4 H36 ? bmst000300 1 10 covalent SING C5 C9 ? bmst000300 1 11 covalent SING C5 H37 ? bmst000300 1 12 covalent SING C10 C6 ? bmst000300 1 13 covalent SING C6 O22 ? bmst000300 1 14 covalent SING C6 H38 ? bmst000300 1 15 covalent SING C6 H39 ? bmst000300 1 16 covalent SING C11 C7 ? bmst000300 1 17 covalent SING C7 O31 ? bmst000300 1 18 covalent SING C7 H40 ? bmst000300 1 19 covalent SING C7 H41 ? bmst000300 1 20 covalent SING C8 C20 ? bmst000300 1 21 covalent TRIP C8 N21 ? bmst000300 1 22 covalent SING C20 C9 ? bmst000300 1 23 covalent SING C10 C12 ? bmst000300 1 24 covalent SING C10 O29 ? bmst000300 1 25 covalent SING C10 H42 ? bmst000300 1 26 covalent SING C11 C13 ? bmst000300 1 27 covalent SING C11 O30 ? bmst000300 1 28 covalent SING C11 H43 ? bmst000300 1 29 covalent SING C12 C14 ? bmst000300 1 30 covalent SING C12 O23 ? bmst000300 1 31 covalent SING C12 H44 ? bmst000300 1 32 covalent SING C13 C15 ? bmst000300 1 33 covalent SING C13 O24 ? bmst000300 1 34 covalent SING C13 H45 ? bmst000300 1 35 covalent SING C14 C16 ? bmst000300 1 36 covalent SING C14 O25 ? bmst000300 1 37 covalent SING C14 H46 ? bmst000300 1 38 covalent SING C15 C17 ? bmst000300 1 39 covalent SING C15 O26 ? bmst000300 1 40 covalent SING C15 H47 ? bmst000300 1 41 covalent SING C16 C18 ? bmst000300 1 42 covalent SING C16 O27 ? bmst000300 1 43 covalent SING C16 H48 ? bmst000300 1 44 covalent SING C17 C19 ? bmst000300 1 45 covalent SING C17 O28 ? bmst000300 1 46 covalent SING C17 H49 ? bmst000300 1 47 covalent SING C18 O29 ? bmst000300 1 48 covalent SING C18 O31 ? bmst000300 1 49 covalent SING C18 H50 ? bmst000300 1 50 covalent SING C19 O30 ? bmst000300 1 51 covalent SING C19 O32 ? bmst000300 1 52 covalent SING C19 H51 ? bmst000300 1 53 covalent SING C20 O32 ? bmst000300 1 54 covalent SING C20 H52 ? bmst000300 1 55 covalent SING O22 H53 ? bmst000300 1 56 covalent SING O23 H54 ? bmst000300 1 57 covalent SING O24 H55 ? bmst000300 1 58 covalent SING O25 H56 ? bmst000300 1 59 covalent SING O26 H57 ? bmst000300 1 60 covalent SING O27 H58 ? bmst000300 1 61 covalent SING O28 H59 ? bmst000300 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 10523 sid ? Amygdalin ? 'matching entry' ? bmst000300 1 no PubChem 656516 cid ? Amygdalin ? 'matching entry' ? bmst000300 1 no KEGG C08325 'compound ID' ? Amygdalin ? 'matching entry' ? bmst000300 1 no 'CAS Registry' 29883-15-6 'registry number' ? Amygdalin ? 'matching entry' ? bmst000300 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 bmst000300 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000300 _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 bmst000300 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000300 1 'chemical shift calculation' bmst000300 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 bmst000300 _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 ? bmst000300 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000300 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000300 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000300 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 bmst000300 _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 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 bmst000300 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# 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 bmst000300 _Theoretical_chem_shift_list.ID 1 _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 ? 131.825 ? amygdalin ? ? bmst000300 1 2 1 1 1 1 C2 C ? 130.885 ? amygdalin ? ? bmst000300 1 3 1 1 1 1 C3 C ? 129.499 ? amygdalin ? ? bmst000300 1 4 1 1 1 1 C4 C ? 131.689 ? amygdalin ? ? bmst000300 1 5 1 1 1 1 C5 C ? 132.788 ? amygdalin ? ? bmst000300 1 6 1 1 1 1 C6 C ? 64.510 ? amygdalin ? ? bmst000300 1 7 1 1 1 1 C7 C ? 68.918 ? amygdalin ? ? bmst000300 1 8 1 1 1 1 C8 C ? 122.692 ? amygdalin ? ? bmst000300 1 9 1 1 1 1 C9 C ? 130.485 ? amygdalin ? ? bmst000300 1 10 1 1 1 1 C10 C ? 78.321 ? amygdalin ? ? bmst000300 1 11 1 1 1 1 C11 C ? 76.927 ? amygdalin ? ? bmst000300 1 12 1 1 1 1 C12 C ? 70.185 ? amygdalin ? ? bmst000300 1 13 1 1 1 1 C13 C ? 70.553 ? amygdalin ? ? bmst000300 1 14 1 1 1 1 C14 C ? 76.827 ? amygdalin ? ? bmst000300 1 15 1 1 1 1 C15 C ? 76.373 ? amygdalin ? ? bmst000300 1 16 1 1 1 1 C16 C ? 74.558 ? amygdalin ? ? bmst000300 1 17 1 1 1 1 C17 C ? 73.976 ? amygdalin ? ? bmst000300 1 18 1 1 1 1 C18 C ? 104.492 ? amygdalin ? ? bmst000300 1 19 1 1 1 1 C19 C ? 98.476 ? amygdalin ? ? bmst000300 1 20 1 1 1 1 C20 C ? 67.315 ? amygdalin ? ? bmst000300 1 21 1 1 1 1 N21 N ? 300.586 ? amygdalin ? ? bmst000300 1 22 1 1 1 1 H33 H ? 8.790 ? amygdalin ? ? bmst000300 1 23 1 1 1 1 H34 H ? 8.835 ? amygdalin ? ? bmst000300 1 24 1 1 1 1 H35 H ? 8.755 ? amygdalin ? ? bmst000300 1 25 1 1 1 1 H36 H ? 9.283 ? amygdalin ? ? bmst000300 1 26 1 1 1 1 H37 H ? 8.832 ? amygdalin ? ? bmst000300 1 27 1 1 1 1 H38 H ? 4.921 ? amygdalin ? ? bmst000300 1 28 1 1 1 1 H39 H ? 5.298 ? amygdalin ? ? bmst000300 1 29 1 1 1 1 H40 H ? 4.589 ? amygdalin ? ? bmst000300 1 30 1 1 1 1 H41 H ? 5.915 ? amygdalin ? ? bmst000300 1 31 1 1 1 1 H42 H ? 4.526 ? amygdalin ? ? bmst000300 1 32 1 1 1 1 H43 H ? 4.585 ? amygdalin ? ? bmst000300 1 33 1 1 1 1 H44 H ? 4.326 ? amygdalin ? ? bmst000300 1 34 1 1 1 1 H45 H ? 4.382 ? amygdalin ? ? bmst000300 1 35 1 1 1 1 H46 H ? 4.420 ? amygdalin ? ? bmst000300 1 36 1 1 1 1 H47 H ? 4.232 ? amygdalin ? ? bmst000300 1 37 1 1 1 1 H48 H ? 4.305 ? amygdalin ? ? bmst000300 1 38 1 1 1 1 H49 H ? 4.342 ? amygdalin ? ? bmst000300 1 39 1 1 1 1 H50 H ? 5.056 ? amygdalin ? ? bmst000300 1 40 1 1 1 1 H51 H ? 4.729 ? amygdalin ? ? bmst000300 1 41 1 1 1 1 H52 H ? 6.723 ? amygdalin ? ? bmst000300 1 42 1 1 1 1 H53 H ? -0.090 ? amygdalin ? ? bmst000300 1 43 1 1 1 1 H54 H ? 2.189 ? amygdalin ? ? bmst000300 1 44 1 1 1 1 H55 H ? 2.125 ? amygdalin ? ? bmst000300 1 45 1 1 1 1 H56 H ? 2.120 ? amygdalin ? ? bmst000300 1 46 1 1 1 1 H57 H ? 2.137 ? amygdalin ? ? bmst000300 1 47 1 1 1 1 H58 H ? 1.673 ? amygdalin ? ? bmst000300 1 48 1 1 1 1 H59 H ? 1.504 ? amygdalin ? ? bmst000300 1 stop_ save_ ##################################### # Conformer family coordinate set # ##################################### 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 bmst000300 _Conformer_family_coord_set.ID 1 _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 bmst000300 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 0.793 -4.975 -0.919 bmst000300 1 1 2 1 1 1 1 C2 1 1 C2 C 2.141 -5.119 -0.582 bmst000300 1 1 3 1 1 1 1 C3 1 1 C3 C 0.245 -3.701 -1.070 bmst000300 1 1 4 1 1 1 1 C4 1 1 C4 C 2.941 -3.992 -0.400 bmst000300 1 1 5 1 1 1 1 C5 1 1 C5 C 1.045 -2.571 -0.890 bmst000300 1 1 6 1 1 1 1 C6 1 1 C6 C -5.100 2.490 -0.567 bmst000300 1 1 7 1 1 1 1 C7 1 1 C7 C -0.383 1.573 0.869 bmst000300 1 1 8 1 1 1 1 C8 1 1 C8 C 4.599 -1.596 -0.874 bmst000300 1 1 9 1 1 1 1 C9 1 1 C9 C 2.398 -2.711 -0.559 bmst000300 1 1 10 1 1 1 1 C10 1 1 C10 C -3.799 2.490 -1.348 bmst000300 1 1 11 1 1 1 1 C11 1 1 C11 C 0.314 0.536 1.727 bmst000300 1 1 12 1 1 1 1 C12 1 1 C12 C -3.954 1.904 -2.761 bmst000300 1 1 13 1 1 1 1 C13 1 1 C13 C 0.580 1.038 3.155 bmst000300 1 1 14 1 1 1 1 C14 1 1 C14 C -2.589 1.856 -3.445 bmst000300 1 1 15 1 1 1 1 C15 1 1 C15 C 1.368 -0.019 3.930 bmst000300 1 1 16 1 1 1 1 C16 1 1 C16 C -1.569 1.121 -2.586 bmst000300 1 1 17 1 1 1 1 C17 1 1 C17 C 2.630 -0.431 3.179 bmst000300 1 1 18 1 1 1 1 C18 1 1 C18 C -1.550 1.742 -1.189 bmst000300 1 1 19 1 1 1 1 C19 1 1 C19 C 2.237 -0.851 1.762 bmst000300 1 1 20 1 1 1 1 C20 1 1 C20 C 3.238 -1.465 -0.326 bmst000300 1 1 21 1 1 1 1 N21 1 1 N21 N 5.663 -1.706 -1.322 bmst000300 1 1 22 1 1 1 1 O22 1 1 O22 O -4.908 3.267 0.608 bmst000300 1 1 23 1 1 1 1 O23 1 1 O23 O -4.855 2.709 -3.504 bmst000300 1 1 24 1 1 1 1 O24 1 1 O24 O -0.661 1.302 3.785 bmst000300 1 1 25 1 1 1 1 O25 1 1 O25 O -2.775 1.235 -4.712 bmst000300 1 1 26 1 1 1 1 O26 1 1 O26 O 1.663 0.532 5.207 bmst000300 1 1 27 1 1 1 1 O27 1 1 O27 O -0.310 1.228 -3.238 bmst000300 1 1 28 1 1 1 1 O28 1 1 O28 O 3.228 -1.488 3.914 bmst000300 1 1 29 1 1 1 1 O29 1 1 O29 O -2.848 1.703 -0.624 bmst000300 1 1 30 1 1 1 1 O30 1 1 O30 O 1.568 0.216 1.111 bmst000300 1 1 31 1 1 1 1 O31 1 1 O31 O -0.685 0.982 -0.401 bmst000300 1 1 32 1 1 1 1 O32 1 1 O32 O 3.420 -1.137 1.069 bmst000300 1 1 33 1 1 1 1 H33 1 1 H33 H 0.172 -5.855 -1.064 bmst000300 1 1 34 1 1 1 1 H34 1 1 H34 H 2.572 -6.110 -0.467 bmst000300 1 1 35 1 1 1 1 H35 1 1 H35 H -0.804 -3.584 -1.327 bmst000300 1 1 36 1 1 1 1 H36 1 1 H36 H 3.993 -4.105 -0.150 bmst000300 1 1 37 1 1 1 1 H37 1 1 H37 H 0.613 -1.577 -0.987 bmst000300 1 1 38 1 1 1 1 H38 1 1 H38 H -5.365 1.449 -0.328 bmst000300 1 1 39 1 1 1 1 H39 1 1 H39 H -5.885 2.910 -1.213 bmst000300 1 1 40 1 1 1 1 H40 1 1 H40 H 0.271 2.445 0.727 bmst000300 1 1 41 1 1 1 1 H41 1 1 H41 H -1.304 1.888 1.369 bmst000300 1 1 42 1 1 1 1 H42 1 1 H42 H -3.446 3.530 -1.429 bmst000300 1 1 43 1 1 1 1 H43 1 1 H43 H -0.319 -0.363 1.774 bmst000300 1 1 44 1 1 1 1 H44 1 1 H44 H -4.333 0.872 -2.674 bmst000300 1 1 45 1 1 1 1 H45 1 1 H45 H 1.195 1.952 3.098 bmst000300 1 1 46 1 1 1 1 H46 1 1 H46 H -2.239 2.893 -3.582 bmst000300 1 1 47 1 1 1 1 H47 1 1 H47 H 0.728 -0.910 4.041 bmst000300 1 1 48 1 1 1 1 H48 1 1 H48 H -1.873 0.069 -2.477 bmst000300 1 1 49 1 1 1 1 H49 1 1 H49 H 3.307 0.432 3.096 bmst000300 1 1 50 1 1 1 1 H50 1 1 H50 H -1.200 2.790 -1.246 bmst000300 1 1 51 1 1 1 1 H51 1 1 H51 H 1.580 -1.736 1.791 bmst000300 1 1 52 1 1 1 1 H52 1 1 H52 H 2.758 -0.611 -0.817 bmst000300 1 1 53 1 1 1 1 H53 1 1 H53 H -5.731 3.240 1.117 bmst000300 1 1 54 1 1 1 1 H54 1 1 H54 H -4.771 2.419 -4.428 bmst000300 1 1 55 1 1 1 1 H55 1 1 H55 H -0.460 1.453 4.724 bmst000300 1 1 56 1 1 1 1 H56 1 1 H56 H -1.899 1.186 -5.130 bmst000300 1 1 57 1 1 1 1 H57 1 1 H57 H 2.199 -0.127 5.677 bmst000300 1 1 58 1 1 1 1 H58 1 1 H58 H 0.346 0.825 -2.646 bmst000300 1 1 59 1 1 1 1 H59 1 1 H59 H 4.042 -1.737 3.446 bmst000300 1 stop_ save_