Metabolomics Structure Database

 
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:
Formula:C12H16O6
InChIKey:NEZJDVYDSZTRFS-RMPHRYRLSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Phenolic glycosides [C0004165]
MoNA MS spectra:View MS spectra
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)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:65080
BMRB ID:bmse000770
MetaCyc ID:CPD0-1667
NP-MRD ID(NMR):NP0002908

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 2  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 225.36 Å3 molecule-1  
Toplogical Polar Sufrace Area: 101.45 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 6  
logP: 0.58  
Molar Refractivity: 63.89  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 6  

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

  logo