Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63627
Common Name:	3-amino-2,3-dideoxy-scyllo-inosose
Systematic Name:	(2S,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexanone
RefMet Name:	3-Amino-2,3-dideoxy-scyllo-inosose
Synonyms:	2-Deoxy-3-keto-scyllo-inosamine [PubChem Synonyms]
Exact Mass:	161.0688 (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:	C6H11NO4
InChIKey:	FSUGCKMUTGKWIE-YGIVHSIPSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Aminocyclitols [C0004343]
SMILES:	C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46173947
CHEBI ID:	65027
KEGG ID:	C17581
Plant Metabolite Hub(Pmhub):	MS000025917

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