RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158912
RefMet name	Oxyindolylalanine
Systematic name	(2S)-2-amino-3-(2-oxoindolin-3-yl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	220.084793 (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	C11H12N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	201487 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	SFJCKRJKEWLPTL-MQWKRIRWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)C(C[C@@H](C(=O)O)N)C(=O)N2 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 Oxyindolylalanine 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 Oxyindolylalanine
External Links
Pubchem CID	13393248
ChEBI ID	234550
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)