Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70041
Common Name:	RHODANINE
Systematic Name:	2-thioxothiazolidin-4-one
RefMet Name:	Rhodanine
Synonyms:	2-Thioxo-4-thiazolidinone; 2-Thioxo-1,3-thiazolidin-4-one; 4-Thiazolidinone, 2-thioxo-; Rhodaninic acid [PubChem Synonyms]
Exact Mass:	132.9656 (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:	C3H3NOS2
InChIKey:	KIWUVOGUEXMXSV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azolidines [C0002491]
ClassyFire subclass:	Thiazolidines [C0000226]
ClassyFire direct parent:	Thiazolidinethiones [C0001923]
SMILES:	C1C(=O)NC(=S)S1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1201546
HMDB ID:	HMDB0257201
BMRB ID:	bmse000840
Plant Metabolite Hub(Pmhub):	MS000019499

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