Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78637
Common Name:	5,6-Indolequinone-2-carboxylic acid
Systematic Name:	5,6-dioxo-1H-indole-2-carboxylic acid
RefMet Name:	5,6-Indolequinone-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	191.0219 (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:	C9H5NO4
InChIKey:	FXURFKFOPCZEKG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles and derivatives [C0000211]
SMILES:	c1c2=CC(=O)C(=O)C=c2[nH]c1C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	17796835
KEGG ID:	C17938
Plant Metabolite Hub(Pmhub):	MS000026222

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