Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44734
Common Name:	N-Nitrosothialdine
Systematic Name:	2,4,6-trimethyl-5-nitroso-1,3,5-dithiazinane
RefMet Name:	N-Nitrosothialdine
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.0391 (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:	C6H12N2OS2
InChIKey:	HAKZNKDZKQNRNW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azacyclic compounds
ClassyFire subclass:	Dithiazinanes
ClassyFire direct parent:	1,3,5-dithiazinanes
SMILES:	CC1N(C(C)SC(C)S1)N=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	54779
CHEBI ID:	166531
HMDB ID:	HMDB0031186
Chemspider ID:	49470
EPA CompTox DB:	DTXCID101063

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.