Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44013
Common Name:	Saccharin
Systematic Name:	2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione
RefMet Name:	Saccharin
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.9990 (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:	C7H5NO3S
InChIKey:	CVHZOJJKTDOEJC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazoles [C0000311]
ClassyFire subclass:	Benzothiazoles [C0000311]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)NS2(=O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5143
CHEBI ID:	32111
HMDB ID:	HMDB0029723
KEGG ID:	C12283
Chemspider ID:	4959
EPA CompTox DB:	DTXCID401251
Plant Metabolite Hub(Pmhub):	MS000002222

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