RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118223
RefMet name	Taurine
Systematic name	2-aminoethane-1-sulfonic acid
Synonyms	PubChem Synonyms
Exact mass	125.014666 (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	C2H7NO3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37162 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKey	XOAAWQZATWQOTB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CS(=O)(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Sulfonic acids
Sub Class	Sulfonic acids
Distribution of Taurine 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 Taurine
External Links
Pubchem CID	1123
ChEBI ID	15891
KEGG ID	C00245
HMDB ID	HMDB0000251
Chemspider ID	1091
MetaCyc ID	TAURINE
Spectral data for Taurine 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 Taurine

Rxn ID	KEGG Reaction	Enzyme
R01682	L-Cysteate <=> Taurine + CO2	3-Sulfo-L-alanine carboxy-lyase (taurine-forming)
R01687	(5-L-Glutamyl)-peptide + Taurine <=> Peptide + 5-L-Glutamyl-taurine	(5-L-glutamyl)-peptide:taurine 5-glutamyltransferase
R03720	Choloyl-CoA + Taurine <=> CoA + Taurocholate	Choloyl-CoA:glycine N-choloyltransferase
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 Taurine

Pathway ID	Human Pathway	# of reactions
hsa00430	Taurine and hypotaurine metabolism	4
hsa00120	Primary bile acid biosynthesis	2
hsa01100	Metabolic pathways	1