Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	93714
Common Name:	Phenylalanine betaine
Systematic Name:	(2S)-3-phenyl-2-(trimethylammonio)propanoate
RefMet Name:	Phenylalanine betaine
Synonyms:	Phe-Ala-Betaine; PheAlaBetaine [PubChem Synonyms]
Exact Mass:	207.1259 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H17NO2
InChIKey:	XTFQIRIHLGODFV-NSHDSACASA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Phenylalanine and derivatives [C0004321]
MoNA MS spectra:	View MS spectra
SMILES:	C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25837691
CHEBI ID:	125805
HMDB ID:	HMDB0240552
Plant Metabolite Hub(Pmhub):	MS000007651

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y