Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56117
Common Name:	2-(N-morpholino)ethanesulfonic acid
Systematic Name:	2-morpholin-4-ylethanesulfonic acid
RefMet Name:	2-(N-Morpholino)ethanesulfonic acid
Synonyms:	2-(4-morpholinyl)ethanesulfonic acid; 2-(N-Morpholino)aethansulfonsaeure; 2-(N-Morpholino)ethansulfonsaeure; 2-(N-morpholino)ethanesulfonic acid; 2-(morpholin-4-yl)ethanesulfonic acid; 2-morpholinoethanesulphonic acid; 4-morpholineethanesulfonic acid; 4-morpholinethanesulfonic acid; MES [PubChem Synonyms]
Exact Mass:	195.0565 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H13NO4S
InChIKey:	SXGZJKUKBWWHRA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxazinanes [C0000107]
ClassyFire subclass:	Morpholines [C0000392]
ClassyFire direct parent:	Morpholines [C0000392]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1COCCN1CCS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	78165
CHEBI ID:	39005
HMDB ID:	HMDB0246678
BMRB ID:	bmse000892
NP-MRD ID(NMR):	NP0002314
Plant Metabolite Hub(Pmhub):	MS000007658

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	164.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.91 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	2.17
Molar Refractivity:	46.52
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y