Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50370
Common Name:	(S)-3-(indol-3-yl)-2-oxobutyric acid
Systematic Name:	(3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	217.0739 (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:	C12H11NO3
InChIKey:	VSANSNPZLCXLRK-ZETCQYMHSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	3-alkylindoles [C0004196]
SMILES:	C[C@@H](c1c[nH]c2ccccc12)C(=O)C(=O)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	440163
CHEBI ID:	16083

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