Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	207413
Common Name:	Thiosulfuric acid
Systematic Name:	sulfurothioic O-acid
RefMet Name:	Thiosulfuric acid
Synonyms:	Thiosulfate [PubChem Synonyms]
Exact Mass:	113.9445 (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:	H2O3S2
InChIKey:	DHCDFWKWKRSZHF-UHFFFAOYSA-N
ClassyFire superclass:	Homogeneous non-metal compounds
ClassyFire class:	Non-metal oxoanionic compounds
ClassyFire subclass:	Non-metal thiosulfates
ClassyFire direct parent:	Non-metal thiosulfates
SMILES:	OS(=O)(=S)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	24478
CHEBI ID:	29279
HMDB ID:	HMDB0000257
KEGG ID:	C05529
Chemspider ID:	22886

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.