Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51640
Common Name:	2-deoxystreptidine
Systematic Name:	1,1'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine;N,N'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
RefMet Name:	2-Deoxystreptidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	246.1440 (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:	C8H18N6O3
InChIKey:	PYSUDYHJSLFULD-JDCCYXBGSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Cyclohexanols [C0002647]
SMILES:	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=N)N)O)O)O)NC(=N)N
Studies:	Available studies (via RefMet name)

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PubChem CID:	439769
CHEBI ID:	28248

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