Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67804
Common Name:	Phenylglucoside
Systematic Name:	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol
RefMet Name:	Phenylglucoside
Synonyms:	Phenyl beta-D-glucopyranoside; Phenyl-beta-D-glucopyranoside; Phenyl beta-D-glucoside; Phenol glucoside [PubChem Synonyms]
Exact Mass:	256.0947 (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:	C12H16O6
InChIKey:	NEZJDVYDSZTRFS-RMPHRYRLSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)O[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:	65080
CHEBI ID:	8083
BMRB ID:	bmse000770
MetaCyc ID:	CPD0-1667
NP-MRD ID(NMR):	NP0002908

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