Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87119
Common Name:	2-Oxindole-3-acetate
Systematic Name:	2-(2-oxoindolin-3-yl)acetic acid
RefMet Name:	2-Oxindole-3-acetate
Synonyms:	2-Oxindole-3-acetic acid [PubChem Synonyms]
Exact Mass:	191.0582 (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:	C10H9NO3
InChIKey:	ILGMGHZPXRDCCS-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:	Indolyl carboxylic acids and derivatives [C0001290]
SMILES:	c1ccc2c(c1)C(CC(=O)O)C(=O)N2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3080590
CHEBI ID:	133221
HMDB ID:	HMDB0035514
Chemspider ID:	2338343
Plant Metabolite Hub(Pmhub):	MS000007936

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