2-(N-morpholiniumyl)ethanesulfonate (CHEBI:39408)

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CHEBI:39408 - 2-(N-morpholiniumyl)ethanesulfonate

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ChEBI Name	2-(N-morpholiniumyl)ethanesulfonate

ChEBI ID	CHEBI:39408

ChEBI ASCII Name	2-(N-morpholiniumyl)ethanesulfonate

Definition	A Good's buffer substance, pK_a = 6.15 at 20 °C.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:39008, CHEBI:39009, CHEBI:44084

Supplier Information	ChemicalBook:CB0100296, ChemicalBook:CB3100297, eMolecules:529295, ZINC000001583444

Download	Molfile XML SDF

more structures >>

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25 25 0 0 0 0 999 V2000

-1.7838 0.6942 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2658 0.4461 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.5103 -0.5444 -1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.2939 -1.2922 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.7882 -1.5913 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0

2.2676 0.7569 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0

1.4818 -0.5375 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1479 0.7191 3.0570 O 0 0 0 0 0 0 0 0 0 0 0 0

2.5520 2.7886 2.3997 O 0 0 0 0 0 0 0 0 0 0 0 0

1.5293 1.6958 1.8630 S 0 0 1 0 0 0 0 0 0 0 0 0

0.2060 2.4385 1.3832 O 0 5 0 0 0 0 0 0 0 0 0 0

0.0263 -0.3414 -0.1107 N 0 3 1 0 0 0 0 0 0 0 0 0

-0.3183 0.2323 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.9826 1.1506 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1376 1.3898 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1110 -0.0780 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2088 1.4286 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.6937 -0.7408 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.8513 -2.2274 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.6745 -2.0453 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.4597 -2.3235 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0

3.2903 0.4976 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3411 1.4043 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9686 -1.0519 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0

1.6055 -1.1898 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0

2 1 1 0 0 0 0

12 2 1 0 0 0 0

7 12 1 0 0 0 0

1 3 1 0 0 0 0

3 4 1 0 0 0 0

4 5 1 0 0 0 0

12 5 1 0 0 0 0

10 6 1 0 0 0 0

6 7 1 0 0 0 0

10 8 2 0 0 0 0

10 9 2 0 0 0 0

10 11 1 0 0 0 0

12 13 1 0 0 0 0

1 14 1 0 0 0 0

1 15 1 0 0 0 0

2 16 1 0 0 0 0

2 17 1 0 0 0 0

4 18 1 0 0 0 0

4 19 1 0 0 0 0

5 20 1 0 0 0 0

5 21 1 0 0 0 0

6 22 1 0 0 0 0

6 23 1 0 0 0 0

7 24 1 0 0 0 0

7 25 1 0 0 0 0

M CHG 2 11 -1 12 1

M END): 17 ms

reading 25 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

25 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Formula

C6H13NO4S

Net Charge

Average Mass

195.23776

Monoisotopic Mass

195.05653

InChI

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

InChIKey

SXGZJKUKBWWHRA-UHFFFAOYSA-N

SMILES

[H][N+]1(CCOCC1)CCS([O-])(=O)=O

Roles Classification
Chemical Role(s):	Good's buffer substance Any member of a collection of zwitterionic buffer substances selected or devised for suitability in experimental biological systems according to a number of predetermined criteria. Named after Dr. Norman Good. (via MES )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	2-(N-morpholiniumyl)ethanesulfonate (CHEBI:39408) is a MES (CHEBI:39010) 2-(N-morpholiniumyl)ethanesulfonate (CHEBI:39408) is a zwitterion (CHEBI:27369) 2-(N-morpholiniumyl)ethanesulfonate (CHEBI:39408) is conjugate acid of 2-(N-morpholino)ethanesulfonate (CHEBI:39006) 2-(N-morpholiniumyl)ethanesulfonate (CHEBI:39408) is tautomer of 2-(N-morpholino)ethanesulfonic acid (CHEBI:39005)

Incoming	2-(N-morpholino)ethanesulfonate (CHEBI:39006) is conjugate base of 2-(N-morpholiniumyl)ethanesulfonate (CHEBI:39408) 2-(N-morpholino)ethanesulfonic acid (CHEBI:39005) is tautomer of 2-(N-morpholiniumyl)ethanesulfonate (CHEBI:39408)

IUPAC Name

2-morpholin-4-ium-4-ylethanesulfonate

Synonyms	Sources
2-(morpholin-4-ium-4-yl)ethanesulfonate	IUPAC
2-(N-MORPHOLINO)-ETHANESULFONIC ACID	PDBeChem

Manual Xrefs	Databases
DB03814	DrugBank
MES	PDBeChem
View more database links

Last Modified

29 November 2011

CHEBI:39408 - 2-(N-morpholiniumyl)ethanesulfonate

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