Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50011
Common Name:	Neamine
Systematic Name:	(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
RefMet Name:	Neamine
Synonyms:	(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-((1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyloxy)-tetrahydro-2H-pyran-3,4-diol; 2-desoxy-4-O-(2,6-diamino-2,6-didesoxy-alpha-D-glucopyranosyl)-D-streptamin; 4-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine; Neamine; Neomycin A [PubChem Synonyms]
Exact Mass:	322.1852 (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:	C12H26N4O6
InChIKey:	SYJXFKPQNSDJLI-HKEUSBCWSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Aminocyclitol glycosides [C0001675]
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)N)O)O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72392
CHEBI ID:	7489
HMDB ID:	HMDB0255495

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	288.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	205.53 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	6
logP:	-1.97
Molar Refractivity:	80.77
Fraction sp3 Carbons:	1.00
sp3 Carbons:	12

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