Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42628
Common Name:	Guanadrel Sulfate
Systematic Name:	2-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine
RefMet Name:	Guanadrel Sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	213.1477 (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:	C10H19N3O2
InChIKey:	HPBNRIOWIXYZFK-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Ketals [C0004472]
SMILES:	C1CCC2(CC1)OCC(CNC(=N)N)O2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	38521
CHEBI ID:	5555
HMDB ID:	HMDB0014371
KEGG ID:	C07035
Chemspider ID:	35305
Plant Metabolite Hub(Pmhub):	MS000019441

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