Metabolomics Structure Database

 
MW REGNO: 93717
Common Name:Homarine
Systematic Name:1-methylpyridin-1-ium-2-carboxylate
RefMet Name:Homarine
Synonyms:1-methyl-2-pyridiniumcarboxylate [PubChem Synonyms]
Exact Mass:
137.0477 (neutral)    Calculate m/z:
Formula:C7H7NO2
InChIKey:BRTLKRNVNFIOPJ-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pyridines and derivatives [C0000089]
ClassyFire subclass:Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:Pyridinecarboxylic acids [C0002414]
NP-MRD NMR spectra:View NMR spectra
SMILES:C[n+]1ccccc1C(=O)[O-]
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3620
CHEBI ID:69061
HMDB ID:HMDB0253198
Chemspider ID:3494
NP-MRD ID(NMR):NP0036329
EPA CompTox DB:DTXCID80118692

Calculated physicochemical properties:

No data available

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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