Metabolomics Structure Database

 
MW REGNO: 71530
Common Name:Pyrophosphate
Systematic Name:disodium;[hydroxy(oxido)phosphoryl] hydrogen phosphate
Synonyms: [PubChem Synonyms]
Exact Mass:
221.9070 (neutral)    Calculate m/z:
Formula:P2H2Na2O7
InChIKey:GYQBBRRVRKFJRG-UHFFFAOYSA-L
ClassyFire superclass:Mixed metal/non-metal compounds [C0000424]
ClassyFire class:Alkali metal oxoanionic compounds [C0000445]
ClassyFire subclass:Alkali metal pyrophosphates [C0000657]
ClassyFire direct parent:Alkali metal pyrophosphates [C0000657]
MoNA MS spectra:View MS spectra
SMILES:[Na+].[Na+].[O-]P(O)(=O)OP([O-])(O)=O
Studies:Available studies

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Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 107.11 Å3 molecule-1  
Toplogical Polar Sufrace Area: 129.95 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 7  
logP: -1.73  
Molar Refractivity: 20.46  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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