Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51665
Common Name:	2-deoxystreptamine
Systematic Name:	(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol
RefMet Name:	2-Deoxystreptamine
Synonyms:	2-Desoxystreptamine; 4,6-diamino-1,2,3-cyclohexanetriol; Deoxystreptamine [PubChem Synonyms]
Exact Mass:	162.1004 (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:	C6H14N2O3
InChIKey:	DTFAJAKTSMLKAT-JDCCYXBGSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Aminocyclitols [C0004343]
MoNA MS spectra:	View MS spectra
SMILES:	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	203443
CHEBI ID:	28295
HMDB ID:	HMDB0245101

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