data_bmse000357 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000357 _Entry.Title pyrrole-2-carboxylic _Entry.Version_type original _Entry.Submission_date 2008-01-08 _Entry.Accession_date 2008-01-08 _Entry.Last_release_date 2008-01-08 _Entry.Original_release_date 2008-01-08 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000357 _Entry.BMRB_internal_directory_name pyrrole_2_carboxylic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000357 2 Ian Lewis ? bmse000357 3 Mark Anderson E. bmse000357 4 John Markley L. bmse000357 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics 'Madison Metabolomics Consortium' MMC bmse000357 stop_ loop_ _Data_set.Entry_ID bmse000357 stop_ loop_ _Datum.Entry_ID bmse000357 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 . . 2008-01-08 2008-01-08 original BMRB 'Original spectra from MMC' bmse000357 2 . . 2008-02-28 2008-02-28 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000357 3 . . 2008-07-09 2008-07-09 update BMRB 'fixed misplaced 2D coordinates' bmse000357 4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000357 5 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000357 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmse000357 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information. ; _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000357 1 2 T. Barrett T. ? bmse000357 1 3 D. Benson D. A. bmse000357 1 4 S. Bryant S. H. bmse000357 1 5 K. Canese K. ? bmse000357 1 6 V. Chetvenin V. ? bmse000357 1 7 D. Church D. M. bmse000357 1 8 M. DiCuccio M. ? bmse000357 1 9 R. Edgar R. ? bmse000357 1 10 S. Federhen S. ? bmse000357 1 11 L. Geer L. Y. bmse000357 1 12 W. Helmberg W. ? bmse000357 1 13 Y. Kapustin Y. ? bmse000357 1 14 D. Kenton D. L. bmse000357 1 15 O. Khovayko O. ? bmse000357 1 16 D. Lipman D. J. bmse000357 1 17 T. Madden T. L. bmse000357 1 18 D. Maglott D. R. bmse000357 1 19 J. Ostell J. ? bmse000357 1 20 K. Pruitt K. D. bmse000357 1 21 G. Schuler G. D. bmse000357 1 22 L. Schriml L. M. bmse000357 1 23 E. Sequeira E. ? bmse000357 1 24 S. Sherry S. T. bmse000357 1 25 K. Sirotkin K. ? bmse000357 1 26 A. Souvorov A. ? bmse000357 1 27 G. Starchenko G. ? bmse000357 1 28 T. Suzek T. O. bmse000357 1 29 R. Tatusov R. ? bmse000357 1 30 T. Tatusova T. A. bmse000357 1 31 L. Bagner L. ? bmse000357 1 32 E. Yaschenko E. ? bmse000357 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID bmse000357 _Entity.ID 1 _Entity.Name 'pyrrole-2-carboxylic acid' _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 bmse000357 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 bmse000357 _Chem_comp.ID 1 _Chem_comp.Name 'pyrrole-2-carboxylic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000357 _Chem_comp.InChI_code InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 _Chem_comp.Formula 'C20 H30 O2' _Chem_comp.Formula_weight 302.451 _Chem_comp.Formula_mono_iso_wt_nat 302.2245802072 _Chem_comp.Formula_mono_iso_wt_13C 322.2916769632 _Chem_comp.Formula_mono_iso_wt_15N 302.2245802072 _Chem_comp.Formula_mono_iso_wt_13C_15N 322.2916769632 _Chem_comp.Image_file_name bmse000357.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000357.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'sylvic acid' synonym bmse000357 1 ; 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)- ; synonym bmse000357 1 '1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl- )-' synonym bmse000357 1 ; (1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid ; synonym bmse000357 1 '7,13-Abietadien-18-oic acid' synonym bmse000357 1 'Abietic acid' synonym bmse000357 1 'Abietic acid, technical' synonym bmse000357 1 '7,13-abietadien-18-oic acid' synonym bmse000357 1 Abietate synonym bmse000357 1 '13-Isopropylpodocarpa-7,13-dien-15-oic acid' synonym bmse000357 1 'Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-' synonym bmse000357 1 'Kyselina abietova [Czech]' synonym bmse000357 1 LMPR01040063 synonym bmse000357 1 '13-isopropylpodocarpa-7,13-dien-15-oic acid' synonym bmse000357 1 'abieta-7,13-dien-18-oic acid' synonym bmse000357 1 'l-Abietic acid' synonym bmse000357 1 'ABIETIC ACID' synonym bmse000357 1 'Sylvic acid' synonym bmse000357 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1/f/h21H ; INCHI na na bmse000357 1 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 INCHI ALATIS 3.003 bmse000357 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 'pyrrole-2-carboxylic acid' PUBCHEM_IUPAC_NAME bmse000357 1 'pyrrole-2-carboxylic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000357 1 'pyrrole-2-carboxylic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000357 1 'pyrrole-2-carboxylic acid' PUBCHEM_IUPAC_CAS_NAME bmse000357 1 'pyrrole-2-carboxylic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000357 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C bmse000357 1 Isomeric CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C bmse000357 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O21 O 2.3038 -2.3072 1 bmse000357 1 O22 O 3.8137 -3.1558 2 bmse000357 1 C19 C 4.6876 0.1107 3 bmse000357 1 C17 C 4.6876 -0.8893 4 bmse000357 1 C16 C 5.5536 0.6107 5 bmse000357 1 C20 C 3.7937 -1.4239 6 bmse000357 1 C10 C 3.7937 0.6454 7 bmse000357 1 C11 C 2.8876 -0.9101 8 bmse000357 1 C9 C 5.5536 -1.3893 9 bmse000357 1 C5 C 2.8876 0.1316 10 bmse000357 1 C15 C 6.4196 0.1107 11 bmse000357 1 C3 C 4.6876 1.1107 12 bmse000357 1 C8 C 5.5376 1.6523 13 bmse000357 1 C7 C 6.4196 -0.8893 14 bmse000357 1 C4 C 4.3036 -2.2841 15 bmse000357 1 C6 C 6.4356 2.1800 16 bmse000357 1 C18 C 3.3037 -2.2957 17 bmse000357 1 C12 C 7.3296 0.6176 18 bmse000357 1 C14 C 7.3377 1.6592 19 bmse000357 1 C13 C 8.2056 2.1559 20 bmse000357 1 C1 C 8.2095 3.1558 21 bmse000357 1 C2 C 9.0697 1.6525 22 bmse000357 1 H51 H 4.6938 -1.6892 23 bmse000357 1 H50 H 6.2433 1.0161 24 bmse000357 1 H44 H 3.4000 1.1244 25 bmse000357 1 H45 H 4.1983 1.1152 26 bmse000357 1 H46 H 2.2767 -0.8040 27 bmse000357 1 H47 H 2.6785 -1.4938 28 bmse000357 1 H42 H 5.9522 -1.8642 29 bmse000357 1 H43 H 5.1551 -1.8642 30 bmse000357 1 H35 H 2.2767 0.0255 31 bmse000357 1 H36 H 2.6785 0.7153 32 bmse000357 1 H29 H 4.0676 1.1107 33 bmse000357 1 H31 H 4.6876 1.7307 34 bmse000357 1 H30 H 5.3076 1.1107 35 bmse000357 1 H40 H 5.3195 2.2327 36 bmse000357 1 H41 H 4.9284 1.5368 37 bmse000357 1 H39 H 6.9566 -1.1992 38 bmse000357 1 H34 H 3.7703 -2.6003 39 bmse000357 1 H33 H 4.6198 -2.8174 40 bmse000357 1 H32 H 4.8370 -1.9679 41 bmse000357 1 H37 H 6.8329 2.6560 42 bmse000357 1 H38 H 6.0346 2.6529 43 bmse000357 1 H48 H 7.8630 0.3014 44 bmse000357 1 H49 H 8.7438 2.4638 45 bmse000357 1 H52 H 2.0000 -2.8477 46 bmse000357 1 H23 H 8.8295 3.1535 47 bmse000357 1 H25 H 8.2119 3.7758 48 bmse000357 1 H24 H 7.5895 3.1582 49 bmse000357 1 H26 H 9.3818 2.1883 50 bmse000357 1 H27 H 9.6055 1.3405 51 bmse000357 1 H28 H 8.7576 1.1168 52 bmse000357 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O21 O1 BMRB bmse000357 1 O22 O2 BMRB bmse000357 1 C19 C3 BMRB bmse000357 1 C17 C4 BMRB bmse000357 1 C16 C5 BMRB bmse000357 1 C20 C6 BMRB bmse000357 1 C10 C7 BMRB bmse000357 1 C11 C8 BMRB bmse000357 1 C9 C9 BMRB bmse000357 1 C5 C10 BMRB bmse000357 1 C15 C11 BMRB bmse000357 1 C3 C12 BMRB bmse000357 1 C8 C13 BMRB bmse000357 1 C7 C14 BMRB bmse000357 1 C4 C15 BMRB bmse000357 1 C6 C16 BMRB bmse000357 1 C18 C17 BMRB bmse000357 1 C12 C18 BMRB bmse000357 1 C14 C19 BMRB bmse000357 1 C13 C20 BMRB bmse000357 1 C1 C21 BMRB bmse000357 1 C2 C22 BMRB bmse000357 1 H51 H23 BMRB bmse000357 1 H50 H24 BMRB bmse000357 1 H44 H25 BMRB bmse000357 1 H45 H26 BMRB bmse000357 1 H46 H27 BMRB bmse000357 1 H47 H28 BMRB bmse000357 1 H42 H29 BMRB bmse000357 1 H43 H30 BMRB bmse000357 1 H35 H31 BMRB bmse000357 1 H36 H32 BMRB bmse000357 1 H29 H33 BMRB bmse000357 1 H31 H34 BMRB bmse000357 1 H30 H35 BMRB bmse000357 1 H40 H36 BMRB bmse000357 1 H41 H37 BMRB bmse000357 1 H39 H38 BMRB bmse000357 1 H34 H39 BMRB bmse000357 1 H33 H40 BMRB bmse000357 1 H32 H41 BMRB bmse000357 1 H37 H42 BMRB bmse000357 1 H38 H43 BMRB bmse000357 1 H48 H44 BMRB bmse000357 1 H49 H45 BMRB bmse000357 1 H52 H46 BMRB bmse000357 1 H23 H47 BMRB bmse000357 1 H25 H48 BMRB bmse000357 1 H24 H49 BMRB bmse000357 1 H26 H50 BMRB bmse000357 1 H27 H51 BMRB bmse000357 1 H28 H52 BMRB bmse000357 1 O21 O21 ALATIS bmse000357 1 O22 O22 ALATIS bmse000357 1 C19 C19 ALATIS bmse000357 1 C17 C17 ALATIS bmse000357 1 C16 C16 ALATIS bmse000357 1 C20 C20 ALATIS bmse000357 1 C10 C10 ALATIS bmse000357 1 C11 C11 ALATIS bmse000357 1 C9 C9 ALATIS bmse000357 1 C5 C5 ALATIS bmse000357 1 C15 C15 ALATIS bmse000357 1 C3 C3 ALATIS bmse000357 1 C8 C8 ALATIS bmse000357 1 C7 C7 ALATIS bmse000357 1 C4 C4 ALATIS bmse000357 1 C6 C6 ALATIS bmse000357 1 C18 C18 ALATIS bmse000357 1 C12 C12 ALATIS bmse000357 1 C14 C14 ALATIS bmse000357 1 C13 C13 ALATIS bmse000357 1 C1 C1 ALATIS bmse000357 1 C2 C2 ALATIS bmse000357 1 H51 H51 ALATIS bmse000357 1 H50 H50 ALATIS bmse000357 1 H44 H44 ALATIS bmse000357 1 H45 H45 ALATIS bmse000357 1 H46 H46 ALATIS bmse000357 1 H47 H47 ALATIS bmse000357 1 H42 H42 ALATIS bmse000357 1 H43 H43 ALATIS bmse000357 1 H35 H35 ALATIS bmse000357 1 H36 H36 ALATIS bmse000357 1 H29 H29 ALATIS bmse000357 1 H31 H31 ALATIS bmse000357 1 H30 H30 ALATIS bmse000357 1 H40 H40 ALATIS bmse000357 1 H41 H41 ALATIS bmse000357 1 H39 H39 ALATIS bmse000357 1 H34 H34 ALATIS bmse000357 1 H33 H33 ALATIS bmse000357 1 H32 H32 ALATIS bmse000357 1 H37 H37 ALATIS bmse000357 1 H38 H38 ALATIS bmse000357 1 H48 H48 ALATIS bmse000357 1 H49 H49 ALATIS bmse000357 1 H52 H52 ALATIS bmse000357 1 H23 H23 ALATIS bmse000357 1 H25 H25 ALATIS bmse000357 1 H24 H24 ALATIS bmse000357 1 H26 H26 ALATIS bmse000357 1 H27 H27 ALATIS bmse000357 1 H28 H28 ALATIS bmse000357 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O21 C18 bmse000357 1 2 covalent SING O21 H52 bmse000357 1 3 covalent DOUB O22 C18 bmse000357 1 4 covalent SING C19 C17 bmse000357 1 5 covalent SING C19 C16 bmse000357 1 6 covalent SING C19 C10 bmse000357 1 7 covalent SING C19 C3 bmse000357 1 8 covalent SING C17 C20 bmse000357 1 9 covalent SING C17 C9 bmse000357 1 10 covalent SING C17 H51 bmse000357 1 11 covalent SING C16 C15 bmse000357 1 12 covalent SING C16 C8 bmse000357 1 13 covalent SING C16 H50 bmse000357 1 14 covalent SING C20 C11 bmse000357 1 15 covalent SING C20 C4 bmse000357 1 16 covalent SING C20 C18 bmse000357 1 17 covalent SING C10 C5 bmse000357 1 18 covalent SING C10 H44 bmse000357 1 19 covalent SING C10 H45 bmse000357 1 20 covalent SING C11 C5 bmse000357 1 21 covalent SING C11 H46 bmse000357 1 22 covalent SING C11 H47 bmse000357 1 23 covalent SING C9 C7 bmse000357 1 24 covalent SING C9 H42 bmse000357 1 25 covalent SING C9 H43 bmse000357 1 26 covalent SING C5 H35 bmse000357 1 27 covalent SING C5 H36 bmse000357 1 28 covalent DOUB C15 C7 bmse000357 1 29 covalent SING C15 C12 bmse000357 1 30 covalent SING C3 H29 bmse000357 1 31 covalent SING C3 H31 bmse000357 1 32 covalent SING C3 H30 bmse000357 1 33 covalent SING C8 C6 bmse000357 1 34 covalent SING C8 H40 bmse000357 1 35 covalent SING C8 H41 bmse000357 1 36 covalent SING C7 H39 bmse000357 1 37 covalent SING C4 H34 bmse000357 1 38 covalent SING C4 H33 bmse000357 1 39 covalent SING C4 H32 bmse000357 1 40 covalent SING C6 C14 bmse000357 1 41 covalent SING C6 H37 bmse000357 1 42 covalent SING C6 H38 bmse000357 1 43 covalent DOUB C12 C14 bmse000357 1 44 covalent SING C12 H48 bmse000357 1 45 covalent SING C14 C13 bmse000357 1 46 covalent SING C13 C1 bmse000357 1 47 covalent SING C13 C2 bmse000357 1 48 covalent SING C13 H49 bmse000357 1 49 covalent SING C1 H23 bmse000357 1 50 covalent SING C1 H25 bmse000357 1 51 covalent SING C1 H24 bmse000357 1 52 covalent SING C2 H26 bmse000357 1 53 covalent SING C2 H27 bmse000357 1 54 covalent SING C2 H28 bmse000357 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 10569 cid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no PubChem 8144886 sid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no PubChem 29229049 sid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no PubChem 24891449 sid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no PubChem 7853447 sid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no PubChem 11406400 sid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no PubChem 153856 sid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no PubChem 8353 sid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no PubChem 24701772 sid 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 14351-66-7 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 13463-98-4 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 6798-76-1 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 66104-40-3 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 23250-44-4 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 10248-55-2 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 67816-10-8 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 66104-41-4 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 514-10-3 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'CAS Registry' 72452-62-1 'registry number' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no Sigma-Aldrich A9424_SIGMA ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no ChEBI CHEBI:28987 ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no ChemBank NCI60_002007 ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no ChemIDplus 000514103 ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no ChemSpider 10127 ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no EINECS 208-178-3 ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no CCRIS 3183 ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no 'EPA DSSTox' 2047 ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no LipidMAPS LMPR01040063 ? 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 1 no KEGG C06087 'compound ID' 'pyrrole-2-carboxylic acid' 'matching entry' bmse000357 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 bmse000357 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000357 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'pyrrole-2-carboxylic acid' 'natural abundance' 1 $entity Solute 100 mM Sigma 'pyrrole-2-carboxylic acid' bmse000357 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000357 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000357 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000357 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000357 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000357 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000357 1 temperature 298 K bmse000357 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000357 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000357 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000357 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000357 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000357 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000357 2 Processing bmse000357 2 'Data analysis' bmse000357 2 'Peak picking' bmse000357 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000357 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000357 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000357 3 'Peak picking' bmse000357 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000357 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000357 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000357 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000357 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000357 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000357 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000357 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01 'NMR experiment directory' bmse000357 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000357 1 2 HH_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse000357 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000357 1 3 13C text/directory nmr/set01 'NMR experiment directory' bmse000357 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000357 1 4 DEPT_90 text/directory nmr/set01 'NMR experiment directory' bmse000357 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000357 1 5 DEPT_135 text/directory nmr/set01 'NMR experiment directory' bmse000357 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000357 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 bmse000357 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000357 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000357 1 stop_ save_