RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136027
RefMet name	Hypotaurine
Systematic name	2-aminoethane-1-sulfinic acid
Synonyms	PubChem Synonyms
Exact mass	109.019751 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C2H7NO2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37525 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
InChIKey	VVIUBCNYACGLLV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CS(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Sulfinic acids
Sub Class	Sulfinic acids
Distribution of Hypotaurine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Hypotaurine
External Links
Pubchem CID	107812
ChEBI ID	16668
KEGG ID	C00519
HMDB ID	HMDB0000965
Chemspider ID	96959
MetaCyc ID	HYPOTAURINE
EPA CompTox	DTXCID60212723
Spectral data for Hypotaurine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Hypotaurine

Rxn ID	KEGG Reaction	Enzyme
R02466	3-Sulfino-L-alanine <=> Hypotaurine + CO2	3-sulfino-L-alanine carboxy-lyase
R02467	Cysteamine + Oxygen <=> Hypotaurine	Cysteamine:oxygen oxidoreductase
R12959	Hypotaurine + NADPH + H+ + Oxygen <=> Taurine + NADP+ + H2O	dimethylaniline monooxygenase (N-oxide forming) / hypotaurine monooxygenase [EC:1.14.13.8 1.8.1.-]

Table of KEGG human pathways containing Hypotaurine

Pathway ID	Human Pathway	# of reactions
hsa00430	Taurine and hypotaurine metabolism	3
hsa01100	Metabolic pathways	1