Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50417
Common Name:	Hypotaurocyamine
Systematic Name:	2-(carbamimidamido)ethanesulfinic acid
RefMet Name:	Hypotaurocyamine
Synonyms:	2-guanidinoethanesulfinic acid [PubChem Synonyms]
Exact Mass:	151.0415 (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:	C3H9N3O2S
InChIKey:	KYRKWKDNGQIWHP-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Sulfinic acids and derivatives [C0000269]
ClassyFire subclass:	Sulfinic acids [C0001269]
ClassyFire direct parent:	Sulfinic acids [C0001269]
SMILES:	C(CS(=O)O)NC(=N)N
Studies:	Available studies (via RefMet name)

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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