Metabolomics: bmse000400

Ethanesulfonic acid

Authors

Cui, Q., Lewis, I., Jofre, F., Anderson, M.E., Markley, J.L.

Systematic name

ethanesulfonate

InChi code

InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1

Canonical SMILES

CCS(=O)(=O)[O-]

Formula

C₂ H₅ O₃ S -

Formula weight:

109.1243 g/mol

Exptl. method

solution NMR

Chemcal Shifts

¹H: 5, ¹³C: 2 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	1	C5	C	48.128		1
2	1	1	1	C8	C	11.096		1
3	1	1	1	H7	H	2.904		1
4	1	1	1	H8	H	2.904		1
5	1	1	1	H9	H	1.265		1
6	1	1	1	H10	H	1.265		1
7	1	1	1	H11	H	1.265		1

Release date

2008-01-31

Citation

Database resources of the National Center for Biotechnology Information
Wheeler, D.L., Barrett, T., Benson, D.A., Bryant, S.H., Canese, K., Chetvenin, V., Church, D.M., DiCuccio, M., Edgar, R., Federhen, S., Geer, L.Y., Helmberg, W., Kapustin, Y., Kenton, D.L., Khovayko, O., Lipman, D.J., Madden, T.L., Maglott, D.R., Ostell, J., Pruitt, K.D., Schuler, G.D., Schriml, L.M., Sequeira, E., Sherry, S.T., Sirotkin, K., Souvorov, A., Starchenko, G., Suzek, T.O., Tatusov, R., Tatusova, T.A., Bagner, L., Yaschenko, E.
Nucleic Acids Res. (2007), 35, D5-12, PubMed 17170002 , DOI 10.1093/nar/gkl1031

from PubChem

PubChem CID:

3717105

InChiKey:

CCIVGXIOQKPBKL-UHFFFAOYSA-M

Heavy atoms:

6

H-Bond donors:

0

H-Bond acceptors:

3

Rotatable bonds:

0

Polar area:

65 Ų

Complexity:

91

XLogP3:

0.0

Experiments performed 7 experiments Detail

1 1D 1H

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ETHANESULFONIC ACID	natural abundance	Solute	100 mM
2	D2O		Solvent	100 %
3	sodium phosphate		Buffer	50 mM
4	sodium azide		Cytocide	500 uM
5	DSS		Reference	500 uM

Assigned peak list

Spectral dimensions 1

Spectral region	Atom type	Spectral width
Full H	H	7002.801

Peak ID	Dim ID	Val	Entity ID	Seq ID	Comp ID	Atom ID	Details
1	1	2.904	1	1	1	H7
1	1	2.904	1	1	1	H8
2	1	1.265	1	1	1	H9
2	1	1.265	1	1	1	H10
2	1	1.265	1	1	1	H11

2 2D [1H,1H]-TOCSY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ETHANESULFONIC ACID	natural abundance	Solute	100 mM
2	D2O		Solvent	100 %
3	sodium phosphate		Buffer	50 mM
4	sodium azide		Cytocide	500 uM
5	DSS		Reference	500 uM

3 1D 13C

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ETHANESULFONIC ACID	natural abundance	Solute	100 mM
2	D2O		Solvent	100 %
3	sodium phosphate		Buffer	50 mM
4	sodium azide		Cytocide	500 uM
5	DSS		Reference	500 uM

Assigned peak list

Spectral dimensions 1

Spectral region	Atom type	Spectral width
Full C	C	27777.78

Peak ID	Dim ID	Val	Entity ID	Seq ID	Comp ID	Atom ID	Details
1	1	48.128	1	1	1	C5
2	1	11.096	1	1	1	C8

4 1D DEPT90

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ETHANESULFONIC ACID	natural abundance	Solute	100 mM
2	D2O		Solvent	100 %
3	sodium phosphate		Buffer	50 mM
4	sodium azide		Cytocide	500 uM
5	DSS		Reference	500 uM

5 1D DEPT135

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ETHANESULFONIC ACID	natural abundance	Solute	100 mM
2	D2O		Solvent	100 %
3	sodium phosphate		Buffer	50 mM
4	sodium azide		Cytocide	500 uM
5	DSS		Reference	500 uM

Assigned peak list

Spectral dimensions 1

Spectral region	Atom type	Spectral width
Full C	C	27662.52

Peak ID	Dim ID	Val	Entity ID	Seq ID	Comp ID	Atom ID	Details
1	1	48.114	1	1	1	C5
2	1	11.085	1	1	1	C8

6 2D [1H,13C]-HSQC

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ETHANESULFONIC ACID	natural abundance	Solute	100 mM
2	D2O		Solvent	100 %
3	sodium phosphate		Buffer	50 mM
4	sodium azide		Cytocide	500 uM
5	DSS		Reference	500 uM

Assigned peak list

Spectral dimensions 2

Spectral region	Atom type	Spectral width
Full H	H	7002.801
Full C	C	7541.478

Peak ID	Dim ID	Val	Entity ID	Seq ID	Comp ID	Atom ID	Details
1	1	2.918	1	1	1	H7
1	1	2.918	1	1	1	H8
1	2	48.026	1	1	1	C5	Long range coupling with peak(s) to c8
2	1	1.278	1	1	1	H9
2	1	1.278	1	1	1	H10
2	1	1.278	1	1	1	H11
2	2	10.995	1	1	1	C8

7 2D [1H,13C]-HMBC

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ETHANESULFONIC ACID	natural abundance	Solute	100 mM
2	D2O		Solvent	100 %
3	sodium phosphate		Buffer	50 mM
4	sodium azide		Cytocide	500 uM
5	DSS		Reference	500 uM