Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37525
Common Name:	Hypotaurine
Systematic Name:	2-aminoethane-1-sulfinic acid
RefMet Name:	Hypotaurine
Synonyms:	[PubChem Synonyms]
Exact Mass:	109.0197 (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:	C2H7NO2S
InChIKey:	VVIUBCNYACGLLV-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Sulfinic acids and derivatives [C0000269]
ClassyFire subclass:	Sulfinic acids [C0001269]
ClassyFire direct parent:	Sulfinic acids [C0001269]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CS(=O)O)N
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	90.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.32 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	0.77
Molar Refractivity:	25.67
Fraction sp3 Carbons:	1.00
sp3 Carbons:	2

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