RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135885
RefMet name	Cystathionine
Systematic name	(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Synonyms	PubChem Synonyms
Exact mass	222.067430 (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	C7H14N2O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37075 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKey	ILRYLPWNYFXEMH-WHFBIAKZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N 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 Cystathionine 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 Cystathionine
External Links
Pubchem CID	439258
ChEBI ID	17755
KEGG ID	C02291
HMDB ID	HMDB0000099
Chemspider ID	388392
MetaCyc ID	L-CYSTATHIONINE
Spectral data for Cystathionine standards
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 Cystathionine

Rxn ID	KEGG Reaction	Enzyme
R01001	L-Cystathionine + H2O <=> L-Cysteine + Ammonia + 2-Oxobutanoate	L-cystathionine cysteine-lyase (deaminating
R01286	L-Cystathionine + H2O <=> L-Homocysteine + Ammonia + Pyruvate	L-cystathionine L-homocysteine-lyase (deaminating
R01290	L-Serine + L-Homocysteine <=> L-Cystathionine + H2O	L-serine hydro-lyase (adding homocysteine
R10305	O-Acetyl-L-serine + L-Homocysteine <=> L-Cystathionine + Acetate	O3-acetyl-L-serine:L-homocysteine S-(2-amino-2-carboxyethyl)transferase

Table of KEGG human pathways containing Cystathionine

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	3
hsa00260	Glycine, serine and threonine metabolism	2
hsa01230	Biosynthesis of amino acids	2
hsa01100	Metabolic pathways	1