Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70078
Common Name:	Nbqx
Systematic Name:	6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide
RefMet Name:	6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide
Synonyms:	FG 9202; 2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline; 6-Nitro-7-sulfamoylbenzo(f)quinoxaline-2,3-dione; SBB066176 [PubChem Synonyms]
Exact Mass:	336.0165 (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:	C12H8N4O6S
InChIKey:	UQNAFPHGVPVTAL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthalenes
ClassyFire subclass:	Naphthalene sulfonic acids and derivatives
ClassyFire direct parent:	1-naphthalene sulfonic acids and derivatives
SMILES:	c1cc2c(c(cc3c2[nH]c(=O)c(=O)[nH]3)[N+](=O)[O-])c(c1)S(=O)(=O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3272524
CHEBI ID:	31073
HMDB ID:	HMDB0255485
KEGG ID:	C13667
Plant Metabolite Hub(Pmhub):	MS000023289

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.