Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63054
Common Name:	Menadione sulfonic acid
Systematic Name:	2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid
Synonyms:	1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulfonic acid; Menadione bisulfite; menadione sulfonate [PubChem Synonyms]
Exact Mass:	254.0249 (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:	C11H10O5S
InChIKey:	WIXFIQKTHUVFDI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthalenes
ClassyFire subclass:	Naphthoquinones
ClassyFire direct parent:	Naphthoquinones
SMILES:	CC1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	8536
CHEBI ID:	63930
HMDB ID:	HMDB0254432

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.