RefMet Compound Details

MW structure	37075 (View MW Metabolite Database details)
RefMet name	Cystathionine
Systematic name	(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
SMILES	C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	439258
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
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
R01001	L-Cystathionine + H2O <=> L-Cysteine + Ammonia + 2-Oxobutanoate	L-cystathionine cysteine-lyase (deaminating
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