Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68606
Common Name:	N-D-Glucosylarylamine
Systematic Name:	(2R,3R,4S,5S,6R)-2-anilino-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
RefMet Name:	N-D-Glucosylarylamine
Synonyms:	D-GLUCOSYLARYLAMINE; C03142; SureCN7150020; AC1L98B9; N-Phenyl-beta-D-glucopyranosylamine [PubChem Synonyms]
Exact Mass:	255.1107 (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:	C12H17NO5
InChIKey:	LKZGXPMJCWRGTC-RMPHRYRLSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Glycosylamines [C0002203]
SMILES:	c1ccc(cc1)N[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439919
KEGG ID:	C03142
MetaCyc ID:	D-GLUCOSYLARYLAMINE
Plant Metabolite Hub(Pmhub):	MS000017812

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