Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201487
Common Name:	Oxyindolylalanine
Systematic Name:	(2S)-2-amino-3-(2-oxoindolin-3-yl)propanoic acid
RefMet Name:	Oxyindolylalanine
Synonyms:	beta-3-Oxindolylalanine [PubChem Synonyms]
Exact Mass:	220.0848 (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:	C11H12N2O3
InChIKey:	SFJCKRJKEWLPTL-MQWKRIRWSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Indolyl carboxylic acids and derivatives
ClassyFire direct parent:	Indolyl carboxylic acids and derivatives
SMILES:	c1ccc2c(c1)C(C[C@@H](C(=O)O)N)C(=O)N2
Studies:	Available studies (via RefMet name)

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PubChem CID:

13393248

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