Metabolomics Structure Database

 
MW REGNO: 68000
Common Name:Picein
Systematic Name:1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone
RefMet Name:Picein
Synonyms:Ameliaroside; p-Hydroxyacetophenone-D-glucoside; Salicinerein; Salinigrin [PubChem Synonyms]
Exact Mass:
298.1053 (neutral)    Calculate m/z:
Formula:C14H18O7
InChIKey:GOZCEKPKECLKNO-RKQHYHRCSA-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]
SMILES:CC(=O)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:92123
CHEBI ID:8199
KEGG ID:C10720
Plant Metabolite Hub(Pmhub):MS000011472

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 2  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 266.11 Å3 molecule-1  
Toplogical Polar Sufrace Area: 118.52 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 7  
logP: 0.78  
Molar Refractivity: 73.89  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 7  

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