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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	107812
CHEBI ID:	16668
HMDB ID:	HMDB0000965
KEGG ID:	C00519
Chemspider ID:	96959
METLIN ID:	281
BMRB ID:	bmse000452
MetaCyc ID:	HYPOTAURINE
NP-MRD ID(NMR):	NP0000528
EPA CompTox DB:	DTXCID60212723
Plant Metabolite Hub(Pmhub):	MS000006660

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