RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0129940
RefMet name	Thiocysteine
Systematic name	(2S)-2-amino-3-disulfanylpropanoic acid
Synonyms	PubChem Synonyms
Exact mass	152.991823 (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	C3H7NO2S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38371 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
InChIKey	XBKONSCREBSMCS-UWTATZPHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@H](C(=O)O)N)SS 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 Thiocysteine 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 Thiocysteine
External Links
Pubchem CID	439614
ChEBI ID	28839
KEGG ID	C01962
HMDB ID	HMDB0003585
MetaCyc ID	THIOCYSTEINE
EPA CompTox	DTXCID50221182
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 Thiocysteine

Rxn ID	KEGG Reaction	Enzyme
R02408	L-Cystine + H2O <=> Pyruvate + Ammonia + Thiocysteine	L-cystine thiocysteine-lyase (deaminating

Table of KEGG human pathways containing Thiocysteine

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