Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38370
Common Name:	Taurocyamine
Systematic Name:	2-[(diaminomethylidene)amino]ethane-1-sulfonic acid
RefMet Name:	Taurocyamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	167.0365 (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:	C3H9N3O3S
InChIKey:	JKLRIMRKZBSSED-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfonic acids and derivatives [C0004434]
ClassyFire subclass:	Organosulfonic acids and derivatives [C0000270]
ClassyFire direct parent:	Organosulfonic acids [C0001179]
SMILES:	C(CS(=O)(=O)O)NC(=N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68340
CHEBI ID:	17228
HMDB ID:	HMDB0003584
KEGG ID:	C01959
Chemspider ID:	61635
METLIN ID:	6962
MetaCyc ID:	TAUROCYAMINE
EPA CompTox DB:	DTXCID40125145
Plant Metabolite Hub(Pmhub):	MS000004065

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