Metabolomics Structure Database

 
MW REGNO: 41438
Common Name:Topaquinone
Systematic Name:(2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
RefMet Name:Topaquinone
Synonyms: [PubChem Synonyms]
Exact Mass:
211.0481 (neutral)    Calculate m/z:
Formula:C9H9NO5
InChIKey:AGMJSPIGDFKRRO-YFKPBYRVSA-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:Alpha amino acids [C0002404]
SMILES:N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:123871
CHEBI ID:36076
HMDB ID:HMDB0011639
Chemspider ID:110408
MetaCyc ID:TOPAQUINONE

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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