Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71530
Common Name:	Pyrophosphate
Systematic Name:	disodium;[hydroxy(oxido)phosphoryl] hydrogen phosphate
RefMet Name:	Pyrophosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	221.9070 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	H2Na2O7P2
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]
Massbank MS spectra:	View MS spectra
SMILES:	[Na+].[Na+].OP(=O)([O-])OP(=O)(O)[O-]
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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