Metabolomics Structure Database

 
MW REGNO: 49892
Common Name:D-fructose 1,6-biphosphate
Systematic Name:D-fructofuranose 1,6-bisphosphate
RefMet Name:Fructose 1,6-bisphosphate
Synonyms:fructose-1,6-diphosphate [PubChem Synonyms]
Exact Mass:
339.9961 (neutral)    Calculate m/z:
Formula:C6H14O12P2
InChIKey:RNBGYGVWRKECFJ-VRPWFDPXSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Hexose phosphates [C0002260]
MoNA MS spectra:View MS spectra
SMILES:O[C@@H]1[C@@H](O)[C@H](COP(O)(O)=O)OC1(O)COP(O)(O)=O |&1:1,2,4|
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:172313
HMDB ID:HMDB0001058
KEGG ID:C00354

Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 245.14 Å3 molecule-1  
Toplogical Polar Sufrace Area: 205.51 Å2 molecule-1  
Hydrogen Bond Donors: 7  
Hydrogen Bond Acceptors: 12  
logP: -0.59  
Molar Refractivity: 60.31  
Fraction sp3 Carbons: 1.00  
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

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