Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43390
Common Name:	Kanamycin
Systematic Name:	(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol
RefMet Name:	Kanamycin
Synonyms:	[PubChem Synonyms]
Exact Mass:	484.2381 (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:	C18H36N4O11
InChIKey:	SBUJHOSQTJFQJX-NOAMYHISSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	4,6-disubstituted 2-deoxystreptamines [C0003574]
MoNA MS spectra:	View MS spectra
SMILES:	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CN)O1)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)N)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6032
CHEBI ID:	17630
HMDB ID:	HMDB0015303
KEGG ID:	C00304
Chemspider ID:	5810
Plant Metabolite Hub(Pmhub):	MS000001653

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	423.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	286.75 Å2 molecule-1
Hydrogen Bond Donors:	11
Hydrogen Bond Acceptors:	11
logP:	-2.43
Molar Refractivity:	116.45
Fraction sp3 Carbons:	1.00
sp3 Carbons:	18

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