RefMet Compound Details

RefMet ID	RM0118223
MW structure	37162 (View MW Metabolite Database details)
RefMet name	Taurine
Systematic name	2-aminoethane-1-sulfonic acid
SMILES	C(CS(=O)(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Sulfonic acids
Sub Class	Sulfonic acids
Pubchem CID	1123
ChEBI ID	15891
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