Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52371
Common Name:	6-(alpha-D-glucosaminyl)-1D-myo-inositol
Systematic Name:	(1S,2R,4R,5R)-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
Synonyms:	[PubChem Synonyms]
Exact Mass:	341.1322 (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:	C12H23NO10
InChIKey:	HEPUIGACZYVUCD-YZRQSVRMSA-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:	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H]([C@H]1O)O)O)O)O)N)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	445937
CHEBI ID:	44230
HMDB ID:	HMDB0011668
Plant Metabolite Hub(Pmhub):	MS000024712

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	290.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	208.39 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	10
logP:	-2.61
Molar Refractivity:	76.76
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