Metabolomics Structure Database

 
MW REGNO: 58875
Common Name:Erlose
Systematic Name:beta-D-fructofuranosyl alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside
RefMet Name:Erlose
Synonyms:Glucosylsucrose; Sucrosylglucose [PubChem Synonyms]
Exact Mass:
504.1690 (neutral)    Calculate m/z:
Formula:C18H32O16
InChIKey:FVVCFHXLWDDRHG-KKNDGLDKSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Oligosaccharides [C0000198]
SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:193471
CHEBI ID:55512

Calculated physicochemical properties (?):

Heavy Atoms: 34  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 8  
van der Waals Molecular volume: 423.52 Å3 molecule-1  
Toplogical Polar Sufrace Area: 274.89 Å2 molecule-1  
Hydrogen Bond Donors: 11  
Hydrogen Bond Acceptors: 16  
logP: -2.42  
Molar Refractivity: 110.40  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 18  

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

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