Metabolomics Structure Database

MW REGNO: 37723
Common Name:6-Phosphogluconic acid
Systematic Name:(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid
RefMet Name:6-Phosphogluconic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
276.0246 (neutral)    Calculate m/z:
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Monosaccharide phosphates [C0001541]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:91493
CHEBI ID:48928
KEGG ID:C00345
Chemspider ID:82615
BMRB ID:bmse000198
MetaCyc ID:CPD-2961
NP-MRD ID(NMR):NP0001413

Calculated physicochemical properties (?):

Heavy Atoms: 17  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 217.45 Å3 molecule-1  
Toplogical Polar Sufrace Area: 184.98 Å2 molecule-1  
Hydrogen Bond Donors: 7  
Hydrogen Bond Acceptors: 10  
logP: -1.60  
Molar Refractivity: 51.92  
Fraction sp3 Carbons: 0.83  
sp3 Carbons: 5  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite


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