RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013134
RefMet name	Selenocystathionine
Systematic name	(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]selanyl}butanoic acid
Synonyms	PubChem Synonyms
Exact mass	270.011879 (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	C7H14N2O4Se	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51447 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H14N2O4Se/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	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C[Se]C[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 Selenocystathionine 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 Selenocystathionine
External Links
Pubchem CID	441455
ChEBI ID	26630
KEGG ID	C05699
HMDB ID	HMDB0006343
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 Selenocystathionine

Rxn ID	KEGG Reaction	Enzyme
R04941	L-Selenocystathionine + H2O <=> Selenohomocysteine + Ammonia + Pyruvate	Selenocystathionine L-homocysteine-lyase (deaminating)

Table of KEGG human pathways containing Selenocystathionine

Pathway ID	Human Pathway	# of reactions
hsa00450	Selenocompound metabolism	1