Ethanesulfonic acid no 1 0 no assembly assembly not reported 1 chem_shift_reference 1 sample_conditions_1 assigned_chemical_shifts assigned_chemical_shifts 1 0 C5 13 C C5 1 1 0 1 0 48.128 1 0 C8 13 C C8 1 1 0 1 0 11.096 1 0 H7 1 H H7 1 1 0 1 0 2.904 1 0 H8 1 H H8 1 1 0 1 0 2.904 1 0 H9 1 H H9 1 1 0 1 0 1.265 1 0 H10 1 H H10 1 1 0 1 0 1.265 1 0 H11 1 H H11 1 1 0 1 0 1.265 S1 O2 O3 O4 C5 C6 H7 H8 H9 H10 H11 no bmse000400 C2 H5 O3 S - 111.0026 111.0026 108.9959 108.9959 109.1243 png bmse000400.png InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1 Ethanesulfonic acid no PubChem chem_comp chem_comp_1 mol bmse000400.mol NON-POLYMER 2.8660 0.0000 1 S 2.0000 -0.5000 2 O 2.3660 0.8660 3 O 3.3660 -0.8660 4 O 3.7320 0.5000 5 C 4.5981 0.0000 6 C 4.1306 0.9749 7 H 3.3335 0.9749 8 H 4.2881 -0.5369 9 H 5.1350 -0.3100 10 H 4.9081 0.5369 11 H S1 O2 covalent SING S1 O3 covalent DOUB S1 O4 covalent DOUB S1 C5 covalent SING C5 C6 covalent SING C5 H7 covalent SING C5 H8 covalent SING C6 H9 covalent SING C6 H10 covalent SING C6 H11 covalent SING citation_1 sid no Ethanesulfonic acid matching entry cid yes Ethanesulfonic acid matching entry cid no Ethanesulfonic acid matching entry sid no Ethanesulfonic acid matching entry sid no Ethanesulfonic acid matching entry sid no Ethanesulfonic acid matching entry sid no Ethanesulfonic acid matching entry sid no Ethanesulfonic acid matching entry registry number no Ethanesulfonic acid matching entry no Ethanesulfonic acid matching entry no Ethanesulfonic acid matching entry no Ethanesulfonic acid matching entry no Ethanesulfonic acid matching entry no Ethanesulfonic acid matching entry Chemical Component no Ethanesulfonic acid matching entry no Ethanesulfonic acid matching entry ethanesulfonate esylate ethanesulfonate ethanesulfonate ethanesulfonate 1D 1H 1 sample_1 isotropic 2D [1H,1H]-TOCSY 1 sample_1 isotropic 1D 13C 1 sample_1 isotropic 1D DEPT90 1 sample_1 isotropic 1D DEPT135 1 sample_1 isotropic 2D [1H,13C]-HSQC 1 sample_1 isotropic 2D [1H,13C]-HMBC 1 sample_1 isotropic na ppm 0.00 0 1.000000 0 internal direct na ppm 0.00 0 0.2514495 0 indirect chem_shift_reference chem_shift_reference 0 software_2 reference citation 10.1093/nar/gkl1031 Nucleic Acids Res. 0305-1048 Database issue Nucleic acids research 35 D5 12 17170002 citations citation_1 published Database resources of the National Center for Biotechnology Information. internet http://pubchem.ncbi.nlm.nih.gov/ 2007 Wheeler D. D. L. Wheeler, D.L. Barrett T. T. Barrett, T. Benson D. D. A. Benson, D.A. Bryant S. S. H. Bryant, S.H. Canese K. K. Canese, K. Chetvenin V. V. Chetvenin, V. Church D. D. M. Church, D.M. DiCuccio M. M. DiCuccio, M. Edgar R. R. Edgar, R. Federhen S. S. Federhen, S. Geer L. L. Y. Geer, L.Y. Helmberg W. W. Helmberg, W. Kapustin Y. Y. Kapustin, Y. Kenton D. D. L. Kenton, D.L. Khovayko O. O. Khovayko, O. Lipman D. D. J. Lipman, D.J. Madden T. T. L. Madden, T.L. Maglott D. D. R. Maglott, D.R. Ostell J. J. Ostell, J. Pruitt K. K. D. Pruitt, K.D. Schuler G. G. D. Schuler, G.D. Schriml L. L. M. Schriml, L.M. Sequeira E. E. Sequeira, E. Sherry S. S. T. Sherry, S.T. Sirotkin K. K. Sirotkin, K. Souvorov A. A. Souvorov, A. Starchenko G. G. Starchenko, G. Suzek T. T. O. Suzek, T.O. Tatusov R. R. Tatusov, R. Tatusova T. T. A. Tatusova, T.A. Bagner L. L. Bagner, L. Yaschenko E. E. Yaschenko, E. 1 2 5 no no ethanesulfonic acid no no no no 0 entity ethanesulfonic not reported non-polymer no no ethanesulfonic 1 ethanesulfonic yes native 1 chem_comp_1 0 0 1 ethanesulfonic Not applicable unidentified unidentified unidentified chemical synthesis experimental_source experimental_source 0 yes 0 1 ethanesulfonic n/a Not applicable n/a n/a unidentified n/a Unclassified multiple natural sources natural_source natural_source metabolite/natural product 2008-01-31Z Ethanesulfonic_acid 10.13018/BMSE000400 NMR solution 2012-10-16Z 3.1.1.7 3.1 2008-01-31Z author entry_information entry_information 2008-01-31Z ethanesulfonic update Cui Qiu Cui, Q. Lewis Ian Lewis, I. Jofre Francisca Jofre, F. Anderson Mark E. Anderson, M.E. Markley John L. Markley, J.L. Madison Metabolomics Consortium MMC metabolomics 0 0 0 0 0 1D 1H 1 Bruker_DMX_500 0 yes 1 sample_conditions_1 1 sample_1 isotropic 0 0 0 0 0 2D [1H,1H]-TOCSY 1 Bruker_DMX_500 0 yes 1 sample_conditions_1 1 sample_1 isotropic 0 0 0 0 0 1D 13C 1 Bruker_DMX_500 0 yes 1 sample_conditions_1 1 sample_1 isotropic 0 0 0 0 0 1D DEPT90 1 Bruker_DMX_500 0 yes 1 sample_conditions_1 1 sample_1 isotropic 0 0 0 0 0 1D DEPT135 1 Bruker_DMX_500 0 yes 1 sample_conditions_1 1 sample_1 isotropic 0 0 0 0 0 2D [1H,13C]-HSQC 1 Bruker_DMX_500 0 yes 1 sample_conditions_1 1 sample_1 isotropic 0 0 0 0 0 2D [1H,13C]-HMBC 1 Bruker_DMX_500 0 yes 1 sample_conditions_1 1 sample_1 isotropic Time-domain (raw spectral data) nmr/set01/ bmse000400 1 text/directory Spectral image nmr/set01/spectra bmse000400 1 image/png Time-domain (raw spectral data) nmr/set01/ bmse000400 1 text/directory Spectral image nmr/set01/spectra bmse000400 1 image/png Time-domain (raw spectral data) nmr/set01/ bmse000400 1 text/directory Spectral image nmr/set01/spectra bmse000400 1 image/png Time-domain (raw spectral data) nmr/set01/ bmse000400 1 text/directory Spectral image nmr/set01/spectra bmse000400 1 image/png Time-domain (raw spectral data) nmr/set01/ bmse000400 1 text/directory Spectral image nmr/set01/spectra bmse000400 1 image/png Time-domain (raw spectral data) nmr/set01/ bmse000400 1 text/directory Spectral image nmr/set01/spectra bmse000400 1 image/png Time-domain (raw spectral data) nmr/set01/ bmse000400 1 text/directory Spectral image nmr/set01/spectra bmse000400 1 image/png experiment_list experiment_list 500 Bruker DMX NMR_spectrometer Bruker_DMX_500 BMRB 2008-01-31Z Original spectra from MMC 2008-01-31Z original BMRB 2008-02-27Z Fixed mismatch between software ids and framecodes 2008-01-31Z update Author 2008-04-28Z Assignments, 13C transition lists, 1H transition lists by Francisca Jofre 2008-01-31Z update BMRB 2008-07-08Z fixed misplaced 2D coordinates 2008-01-31Z update BMRB 2008-10-20Z Fixed IUPAC erroneous IUPAC names 2008-01-31Z update BMRB 2008-10-20Z Added assembly and entity information 2008-01-31Z update BMRB 2008-10-27Z added image and structure file paths 2008-01-31Z update BMRB 2008-11-02Z Altered tag names due to dictionary update 2008-01-31Z update BMRB 2009-07-19Z Updated the InChI string to match PubChem 2008-01-31Z update BMRB 2010-11-10Z Reset sweep widths to those found in parameter files 2008-01-31Z update BMRB 2010-11-29Z Added 1 PDB ID to Chem_comp_db_link 2008-01-31Z update BMRB 2010-12-06Z Updated chem_comp and atom nomenclature to not include Na ion, etc. 2008-01-31Z update BMRB 2011-03-03Z Fixed peak list ID issue 2008-01-31Z update BMRB 2011-04-03Z Added Provenance tag to chem_comp 2008-01-31Z update BMRB 2011-04-10Z Moved Dept 135 phase val info from _Peak_general_char to _Peak_char 2008-01-31Z update BMRB 2011-09-08Z Brought up to date with latest Dictionary 2008-01-31Z update BMRB 2011-09-20Z Standardized Experiment_file data paths 2008-01-31Z update BMRB 2011-09-20Z Added base dir to data file path 2008-01-31Z update BMRB 2011-12-07Z Changing chemcomp name from Ethanesulfonic_acid for database consistency 2008-01-31Z update BMRB 2011-12-13Z Set Assembly.Name to match Chem_comp.name 2008-01-31Z update BMRB 2012-09-12Z Added PubChem SID 85165192 to database loop 2008-01-31Z update BMRB 2012-10-16Z Set all _Chem_comp_SMILES Types to lower case 2008-01-31Z update BMRB 2017-10-11Z Remediated Experiment_file loop if present and standardized mol and png file tags. 2017-10-11Z update 0 0 sample sample_1 solution 1 100 mM 1 ethanesulfonic natural abundance ETHANESULFONIC ACID Solute Aldrich 47,390-1 ETHANESULFONIC ACID, soldium salt monohydrate 1 100 % 1 D2O Solvent 1 50 mM 1 sodium phosphate Buffer 1 500 uM 1 sodium azide Cytocide 1 500 uM 1 DSS Reference sample_conditions sample_conditions_1 7.4 pH 298 K NMRPipe software software_1 XWIN-NMR software software_2 3.5 NMRDraw software software_3 2.3 NUTS software software_4 1D Version - 20060331 1 7002.801 13 27777.78 13 27662.52 1 7002.801 13 7541.478 2.927 2.911 2.896 2.882 1.279 1.265 1.250 48.145 11.118 height height height height height height height height height