Metabolomics Structure Database

 
MW REGNO: 38560
Common Name:Proline betaine
Systematic Name:(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
RefMet Name:Proline betaine
Synonyms: [PubChem Synonyms]
Exact Mass:
143.0946 (neutral)    Calculate m/z:
Formula:C7H13NO2
InChIKey:CMUNUTVVOOHQPW-LURJTMIESA-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:Proline and derivatives [C0004322]
MoNA MS spectra:View MS spectra
SMILES:C[N+]1(C)CCC[C@H]1C(=O)[O-]
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:115244
CHEBI ID:35280
HMDB ID:HMDB0004827
KEGG ID:C10172
Chemspider ID:103115
METLIN ID:7089
Plant Metabolite Hub(Pmhub):MS000007665

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

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