Metabolomics Structure Database

 
MW REGNO: 69925
Common Name:1m5e
Systematic Name:4-[(2S)-2-amino-2-carboxy-ethyl]-5-methyl-isoxazole-3-carboxylic acid
Synonyms:1m5f; AC1L9KFY; (S)-ACPA; SureCN13319941 [PubChem Synonyms]
Exact Mass:
214.0590 (neutral)    Calculate m/z:
Formula:C8H10N2O5
InChIKey:JDNMYUBSFDGCSX-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:Cc1c(C[C@@H](C(=O)O)N)c(C(=O)O)no1
Studies:Available studies(via PubChem CID)

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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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