RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0052704
RefMet name	Cysteic acid
Systematic name	(2R)-2-azanyl-3-sulfo-propanoic acid
Synonyms	PubChem Synonyms
Exact mass	169.004496 (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	C3H7NO5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49870 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChIKey	XVOYSCVBGLVSOL-REOHCLBHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H](C(=O)O)N)S(=O)(=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 Cysteic acid 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 Cysteic acid
External Links
Pubchem CID	72886
ChEBI ID	21260
KEGG ID	C00506
HMDB ID	HMDB0303991
Spectral data for Cysteic acid 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 Cysteic acid

Rxn ID	KEGG Reaction	Enzyme
R01682	L-Cysteate <=> Taurine + CO2	3-Sulfo-L-alanine carboxy-lyase (taurine-forming)
R02433	L-Cysteate + 2-Oxoglutarate <=> 3-Sulfopyruvate + L-Glutamate	L-cysteate:2-oxoglutarate aminotransferase

Table of KEGG human pathways containing Cysteic acid

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	1
hsa00430	Taurine and hypotaurine metabolism	1