Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42998
Common Name:	Tobramycin
Systematic Name:	(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol
RefMet Name:	Tobramycin
Synonyms:	[PubChem Synonyms]
Exact Mass:	467.2591 (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:	C18H37N5O9
InChIKey:	NLVFBUXFDBBNBW-PBSUHMDJSA-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]
NP-MRD NMR spectra:	View NMR 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](CO)O1)O)N)O)O)O[C@@H]1[C@@H](C[C@@H]([C@@H](CN)O1)O)N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36294
CHEBI ID:	28864
HMDB ID:	HMDB0014822
KEGG ID:	C00397
Chemspider ID:	33377
Natural Products Atlas ID:	NP024722
NP-MRD ID(NMR):	NP0021655
EPA CompTox DB:	DTXCID40208225
Plant Metabolite Hub(Pmhub):	MS000001828

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	416.99 Å3 molecule-1
Toplogical Polar Sufrace Area:	272.31 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	9
logP:	-1.72
Molar Refractivity:	116.52
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