RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0132192
RefMet name	Phenylalanine betaine
Systematic name	(2S)-3-phenyl-2-(trimethylammonio)propanoate
Synonyms	PubChem Synonyms
Exact mass	207.125929 (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	C12H17NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	93714 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	XTFQIRIHLGODFV-NSHDSACASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-] 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 Phenylalanine betaine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Phenylalanine betaine
External Links
Pubchem CID	25837691
ChEBI ID	125805
HMDB ID	HMDB0240552
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)