RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136787
RefMet name	3-Sulfino-alanine
Systematic name	3-sulfino-L-alanine
Synonyms	PubChem Synonyms
Exact mass	153.009581 (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	C3H7NO4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50464 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
InChIKey	ADVPTQAUNPRNPO-REOHCLBHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H](C(=O)O)N)S(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of 3-Sulfino-alanine 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 3-Sulfino-alanine
External Links
Pubchem CID	1549098
ChEBI ID	16345
KEGG ID	C00606
HMDB ID	HMDB0000996
Spectral data for 3-Sulfino-alanine 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 3-Sulfino-alanine

Rxn ID	KEGG Reaction	Enzyme
R00893	L-Cysteine + Oxygen <=> 3-Sulfino-L-alanine	L-Cysteine:oxygen oxidoreductase
R02466	3-Sulfino-L-alanine <=> Hypotaurine + CO2	3-sulfino-L-alanine carboxy-lyase
R02619	3-Sulfino-L-alanine + 2-Oxoglutarate <=> 3-Sulfinylpyruvate + L-Glutamate	3-sulfino-L-alanine:2-oxoglutarate aminotransferase

Table of KEGG human pathways containing 3-Sulfino-alanine

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	2
hsa00430	Taurine and hypotaurine metabolism	2